LAMMPS (2 Aug 2023 - Update 1) WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (src/lammps.cpp:537) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task using multi-threaded neighbor list subroutines Reading restart file ... restart file = 2 Aug 2023, LAMMPS = 2 Aug 2023 restoring atom style full from restart orthogonal box = (-6.0517615 -6.0517615 -6.0517615) to (36.051761 36.051761 36.051761) 2 by 2 by 2 MPI processor grid restoring pair style lj/long/tip4p/long/omp from restart restoring bond style harmonic/omp from restart restoring angle style harmonic/omp from restart 1500 atoms 1000 bonds 500 angles Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 2 = max # of 1-2 neighbors 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds read_restart CPU = 0.003 seconds WARNING: Mixing forced for lj coefficients (src/KSPACE/pair_lj_long_tip4p_long.cpp:1440) WARNING: Using largest cutoff for pair_style lj/long/tip4p/long (src/KSPACE/pair_lj_long_tip4p_long.cpp:1442) Read molecule template water: 1 molecules 0 fragments 3 atoms with max type 2 2 bonds with max type 1 1 angles with max type 1 0 dihedrals with max type 0 0 impropers with max type 0 Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 500 = # of frozen angles find clusters CPU = 0.000 seconds Resetting global fix info from restart file: fix style: npt/omp, fix ID: 1 PPPMDisp initialization ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Coulomb G vector (1/distance)= 0.2983918464886548 Coulomb grid = 32 32 32 Coulomb stencil order = 4 Coulomb estimated absolute RMS force accuracy = 0.0227637 Coulomb estimated relative force accuracy = 6.8552206e-05 using double precision KISS FFT 3d grid and FFT values/proc = 9261 4096 Dispersion G vector (1/distance)= 0.2850646972656251 Dispersion grid = 32 32 32 Dispersion stencil order = 4 Dispersion estimated absolute RMS force accuracy = 0.00010097442 Dispersion estimated relative force accuracy = 3.0408147e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9261 4096 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule All restart file global fix info was re-assigned Last active /omp style is kspace_style pppm/disp/tip4p/omp Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.3154 ghost atom cutoff = 12.1149 binsize = 5.6577, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/long/tip4p/long/omp, perpetual attributes: half, newton on, omp pair build: half/bin/newton/omp stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : real Current step : 2000000 Time step : 0.5 SHAKE stats (type/ave/delta/count) on step 2000000 Bond: 1 0.95721 1.87295e-06 1000 Angle: 1 104.52 0.000174568 500 2000000 693.381299480175 -2266.41934296623 2064.77110802659 -201.648234939634 68.0777183658987 0.20040459030752 Per MPI rank memory allocation (min/avg/max) = 10.38 | 10.38 | 10.38 Mbytes Step Temp PotEng KinEng TotEng Press Density c_COM[1] c_COM[2] c_COM[3] 2000000 693.3813 -2266.4193 2064.7711 -201.64823 68.077718 0.20040459 15.330469 14.684094 15.245289 2000500 699.587754299822 -2236.75722660564 2083.25287066497 -153.504355940679 99.5701725066199 0.200137939988666 2001000 697.734589334741 -2251.66319905906 2077.7344618455 -173.928737213565 320.673909368735 0.201514811295857 2001500 712.263826681566 -2137.81229500574 2121.00004965105 -16.8122453546989 177.151362991679 0.197800596476068 2002000 711.494230770227 -2108.47049319257 2118.70832444332 10.237831250749 92.5399672987806 0.193718173347726 2002500 703.155957743071 -2055.96200247729 2093.87837121236 37.9163687350756 27.9235815459356 0.186571708977867 2003000 729.6171939004 -2162.84218430783 2172.67541396688 9.83322965904745 136.43461769443 0.182854059704455 2003500 714.251050568165 -2017.9201602821 2126.91766304689 108.997502764782 168.223071195977 0.178137570587699 2004000 724.00116740426 -2049.14983982226 2155.95184605434 106.802006232078 168.183202826951 0.175170149700841 2004500 717.794175188002 -2045.99296959422 2137.46848314062 91.4755135464047 125.845502735444 0.172900933989012 2005000 682.671048078838 -2029.80087376996 2032.87780823648 3.07693446651979 94.8764994265018 0.169141970221343 2005500 699.852326465277 -2002.26603858365 2084.04072139533 81.7746828116842 240.710137510962 0.165538566464014 2006000 693.84548687307 -1979.17759004116 2066.15337881797 86.975788776811 222.101617417035 0.158285153498023 2006500 713.018635169711 -2022.80911511056 2123.24774043761 100.438625327045 193.672558356003 0.151031894821594 2007000 689.943055292544 -1974.15993247955 2054.53260395058 80.3726714710233 297.270333665209 0.148117461734427 2007500 694.783784977371 -1918.88629828914 2068.94747034875 150.061172059611 70.6553191554593 0.146905996452069 2008000 695.08368343445 -1907.25133685767 2069.84051674325 162.589179885584 70.924108611058 0.146518587847675 2008500 730.764873161861 -1915.10710772256 2176.09300682974 260.98589910718 170.467263683026 0.145762752644785 2009000 700.066076449473 -1858.42735912492 2084.67723234831 226.249873223391 276.372994351125 0.144654515814098 2009500 740.541357227057 -1975.69130887322 2205.20570694299 229.514398069769 199.453757252955 0.145759249671284 SHAKE stats (type/ave/delta/count) on step 2010000 Bond: 1 0.957181 9.05096e-08 1000 Angle: 1 104.52 8.7899e-06 500 2010000 708.625389054098 -1847.5186900936 2110.16540369624 262.646713602644 151.597175494004 0.147935932900052 2010500 692.158462273914 -1946.5361819004 2061.12970763809 114.593525737685 317.94975183859 0.153973060290497 2011000 686.171039544386 -1908.8998981378 2043.30018516216 134.400287024365 60.2963586766982 0.15847609060512 2011500 705.570164858475 -2052.59012710825 2101.06746775191 48.4773406436543 -3.74498377944378 0.162026022509117 2012000 708.598186953156 -1970.78236212928 2110.08440048466 139.30203835538 43.6574751832541 0.165130132122064 2012500 692.675114031495 -1947.33039991128 2062.66820834869 115.337808437402 199.038269219536 0.168884345198953 2013000 708.991500894148 -2028.4565482871 2111.25562223863 82.799073951534 225.072470378415 0.172083956653397 2013500 699.277329123017 -2005.82855533729 2082.32847749666 76.499922159368 119.634728695228 0.174584458395158 2014000 704.781597953966 -2034.4239181385 2098.71925016601 64.2953320275069 103.267099535385 0.178569008947527 2014500 737.699539644959 -2094.0971992093 2196.74325945241 102.646060243111 216.361214138778 0.184156945720851 2015000 708.311241631512 -2056.20442682556 2109.22992631561 53.0254994900515 305.750196362572 0.191534617810456 2015500 721.948527252426 -2042.20645296107 2149.83943419111 107.632981230048 191.197920869512 0.198105643968354 2016000 696.110542846006 -1932.38640768681 2072.8983287243 140.511921037491 144.545184450123 0.201715712153803 2016500 733.832553394978 -1997.20572434219 2185.22803472673 188.022310384546 13.8184463437886 0.205943210202963 2017000 677.257621575911 -2154.17427047434 2016.75754850774 -137.416721966596 -95.5793669859733 0.209565947655374 2017500 719.921899806324 -2129.1853695361 2143.80448372363 14.6191141875279 42.8550600079796 0.211441199099745 2018000 715.861682614447 -2156.42431822494 2131.71385024911 -24.7104679758331 51.1313497532253 0.21243528288954 2018500 718.128644208775 -2157.00650864549 2138.46447477054 -18.5420338749518 49.9519076007512 0.210581479373515 2019000 730.503028763949 -2246.99798271662 2175.31327892532 -71.6847037913008 269.726865410103 0.206815369092824 2019500 713.00160201044 -2192.56532337865 2123.19701859788 -69.3683047807708 169.946847852 0.20275494375127 SHAKE stats (type/ave/delta/count) on step 2020000 Bond: 1 0.957197 4.02361e-07 1000 Angle: 1 104.52 3.96673e-05 500 2020000 727.904387247986 -2231.95020229893 2167.57496823494 -64.3752340639849 165.878039984072 0.201779707242358 2020500 706.622671889514 -2211.52171128565 2104.20165396419 -107.320057321459 53.2700311120649 0.201941229236316 2021000 699.238708244014 -2258.48730100598 2082.21347111389 -176.273829892089 151.130266763278 0.203624890564171 2021500 689.92920806552 -2098.03249800768 2054.49136927305 -43.5411287346301 238.436280252566 0.203962184552208 2022000 719.601175680817 -2235.79184721642 2142.84942204473 -92.9424251716823 102.073767439728 0.20518842561512 2022500 714.108974176078 -2322.54319397886 2126.49458381222 -196.048610166637 -4.43069311419272 0.205829311218544 2023000 669.993001723678 -2197.21082022773 1995.12475109464 -202.086069133092 168.565801882124 0.205428598575881 2023500 698.320435343093 -2121.63064097313 2079.47901121928 -42.1516297538496 51.0141963222521 0.203215628944305 2024000 704.845970711195 -2151.58703167823 2098.91094124474 -52.6760904334947 197.631616184254 0.201728209339402 2024500 697.401254344773 -2125.63090320584 2076.74184716567 -48.8890560401701 250.983547816312 0.200099360785289 2025000 699.694232741811 -2090.99540302136 2083.56994528294 -7.42545773841175 120.036381538735 0.195282911692836 2025500 692.35817574032 -2200.01381603741 2061.72442023797 -138.289395799446 157.241333506692 0.194025345425137 2026000 689.192592312588 -2168.72259698964 2052.29785334536 -116.424743644275 -0.461552156650818 0.192583913595686 2026500 686.62195534514 -2166.72228708908 2044.6429354184 -122.079351670676 202.130819790048 0.191761276985738 2027000 696.250855014192 -2275.74338051271 2073.31615440145 -202.427226111265 38.1980930250207 0.1889614932239 2027500 694.63490487917 -2249.46540521122 2068.50413083908 -180.961274372145 137.124664001871 0.184356194342379 2028000 697.64675890821 -2182.88877693842 2077.47291783322 -105.415859105207 48.9976479189725 0.177392370216277 2028500 676.448690239208 -2025.34006418911 2014.34868912019 -10.99137506892 191.411248919173 0.171375795951451 2029000 679.273302199706 -2062.20163810356 2022.75990120768 -39.4417368958877 -5.41128809390391 0.166843632061595 2029500 694.899104278634 -2076.65368678811 2069.29087153598 -7.36281525212735 66.7994942628294 0.16607008522331 SHAKE stats (type/ave/delta/count) on step 2030000 Bond: 1 0.957215 1.17722e-07 1000 Angle: 1 104.52 9.18175e-06 500 2030000 695.029376836206 -1966.39945754099 2069.67880096708 103.279343426093 236.289886863782 0.165408125004197 2030500 702.284791152698 -1995.53815346873 2091.28418586668 95.746032397949 221.863438984555 0.163429814877224 2031000 677.587871031717 -1983.47471383712 2017.74097499372 34.2662611565925 -9.86307274759163 0.161697119442999 2031500 698.815786677893 -2005.40648899594 2080.95408290809 75.5475939121502 274.324107803011 0.161481483574374 2032000 678.3086001868 -1935.04555543371 2019.88718334581 84.8416279120961 130.846429918853 0.154352639262536 2032500 706.834293247912 -1790.19990522337 2104.83182623303 314.63192100966 233.279437022678 0.14625567291131 2033000 716.934446745639 -1820.51893846229 2134.90835864654 314.389420184254 250.677603262859 0.144203150439112 2033500 722.566922543884 -1888.24549510399 2151.68090977186 263.435414667873 144.628494041557 0.143978015050303 2034000 711.219843053579 -1904.59766604178 2117.8912446776 213.293578635816 162.807869780429 0.1458409997233 2034500 721.037550519982 -1873.55621337052 2147.12670104033 273.570487669809 139.60612317135 0.148543411256778 2035000 691.447097261465 -1878.08162047691 2059.01138410374 180.929763626828 190.358497516703 0.153010220274288 2035500 716.260924846853 -1918.06755817543 2132.90272544259 214.835167267162 145.000047808536 0.15635158862952 2036000 697.168489859418 -1899.34759646316 2076.04871427516 176.701117812003 52.565776768214 0.159592097829345 2036500 700.330462317102 -1895.26598714392 2085.46452831557 190.19854117165 192.596523162205 0.162270083062618 2037000 722.368057370203 -2041.69383706305 2151.08872324287 109.394886179825 167.347022303315 0.162208531743353 2037500 716.729026567601 -1967.89555596007 2134.2966524339 166.40109647383 166.466735564069 0.162444123193643 2038000 714.73347522435 -1947.09733050413 2128.35424129415 181.256910790014 167.827232903618 0.161485262244957 2038500 697.248521260471 -2083.41425356622 2076.28703412133 -7.12721944489431 7.20181844170365 0.163140314532944 2039000 674.368273936925 -2071.30218875148 2008.15356462399 -63.1486241274913 92.7840283468578 0.167543946797183 2039500 694.491101764561 -2060.15583072746 2068.0759097196 7.92007899214059 219.772105983059 0.174790056884194 SHAKE stats (type/ave/delta/count) on step 2040000 Bond: 1 0.957183 1.45132e-07 1000 Angle: 1 104.52 1.16605e-05 500 2040000 677.196644910434 -2058.27582696528 2016.57597041033 -41.6998565549563 157.865163167911 0.18011120388195 2040500 677.679895925 -2078.26264103562 2018.01500941174 -60.2476316238783 184.489686967319 0.184145507140909 2041000 692.567151726443 -2159.94229619592 2062.34671503989 -97.5955811560307 200.343687440373 0.186112215374841 2041500 676.073365951056 -2181.61825865795 2013.23103748047 -168.38722117748 119.754734533888 0.187188819578533 2042000 682.777767752071 -2172.92685330319 2033.19560119991 -139.731252103288 98.4522611125701 0.187630605127921 2042500 705.207262750814 -2233.22088050251 2099.98680724448 -133.234073258032 -13.4683951719749 0.188087948244501 2043000 694.212738621088 -2222.99912077312 2067.24699181164 -155.75212896148 -13.5657269450279 0.192003189651477 2043500 707.476253708275 -2276.34258134227 2106.74347486278 -169.599106479488 127.443204494333 0.205660776673596 2044000 734.269382451254 -2326.32867018194 2186.52883706337 -139.799833118564 201.475336716489 0.212220531551817 2044500 716.478273915925 -2341.40573350395 2133.54995385575 -207.855779648208 49.85113050673 0.214991333104704 2045000 705.870813291249 -2299.93083299958 2101.96274744597 -197.968085553609 223.284412564158 0.218660026188841 2045500 708.944428812346 -2322.02661317157 2111.11544961706 -210.911163554514 27.1198097522338 0.224449933405465 2046000 680.052713760715 -2393.46680152362 2025.080855744 -368.385945779619 76.0161678675521 0.231594771359734 2046500 696.518105088198 -2344.409643764 2074.1119794862 -270.297664277792 74.508659763514 0.234117388462249 2047000 712.907962343627 -2401.492888979 2122.91817566002 -278.574713318971 278.698971126947 0.23337176188501 2047500 715.612110486609 -2422.59941131676 2130.97066706935 -291.628744247408 378.994001061782 0.230443516542736 2048000 701.997734141409 -2331.49130188092 2090.42937910493 -241.061922775982 246.756653137156 0.225424780583386 2048500 733.420661357368 -2368.43007903636 2184.00149057344 -184.428588462919 343.24761928243 0.224017791107902 2049000 691.566546783266 -2295.05414910865 2059.36708438246 -235.687064726189 385.827176589452 0.224662332389419 2049500 721.114412918614 -2500.6041830444 2147.35558413843 -353.248598905973 381.12880603651 0.226437512126829 SHAKE stats (type/ave/delta/count) on step 2050000 Bond: 1 0.957198 4.33739e-07 1000 Angle: 1 104.52 2.2575e-05 500 2050000 708.653280498015 -2482.65576336619 2110.24845965348 -372.407303712717 113.097134236725 0.227096658358527 2050500 691.976812561871 -2408.19335748729 2060.58878581414 -347.604571673148 193.965752309873 0.230375911327295 2051000 717.753912550585 -2517.54660109642 2137.34858788165 -380.198013214776 233.900006937343 0.236405962115781 2051500 683.150639475141 -2474.05056081187 2034.30594951962 -439.744611292253 310.059806073075 0.239772225042835 2052000 685.95149771342 -2473.79469811985 2042.64642707852 -431.14827104133 198.094373369627 0.238746845516371 2052500 693.161167255488 -2388.50685460739 2064.11559185127 -324.391262756123 416.367809765728 0.232871075847521 2053000 672.959958630706 -2320.02505930234 2003.95984212606 -316.065217176279 76.7373873924973 0.220093252747646 2053500 699.389300795308 -2405.14558896736 2082.66191001645 -322.483678950905 316.033421809021 0.217019316260818 2054000 696.906215585722 -2261.81919581272 2075.26770627406 -186.551489538661 79.1424376717633 0.211775871272699 2054500 699.126156665036 -2273.22700091141 2081.87831173101 -191.348689180399 229.91965689707 0.211084504969513 2055000 703.802337074226 -2306.34583167764 2095.80317848478 -210.542653192861 310.251149588525 0.211595449187035 2055500 702.053898157821 -2292.99785621659 2090.59662595524 -202.401230261346 330.811541769444 0.210316239593926 2056000 695.932088504247 -2260.1934811183 2072.36692216742 -187.826558950883 101.99238105233 0.208547924150524 2056500 692.671310954884 -2230.45717233502 2062.65688343595 -167.800288899064 213.55457870792 0.203204254273476 2057000 705.250316617599 -2188.46021596 2100.11501430788 -88.3452016521137 47.9324284772853 0.193848337864554 2057500 702.468948921368 -2214.74326051338 2091.83257625499 -122.910684258388 120.49330226433 0.187946437753317 2058000 682.958979385584 -2097.28908374607 2033.7352185008 -63.5538652452653 69.192828816917 0.183053294796215 2058500 715.195069790069 -2075.35748610883 2129.72879108895 54.3713049801122 60.3120702727075 0.179897680071837 2059000 728.744614233227 -2030.49262790365 2170.07702071979 139.584392816133 274.196270671513 0.177655888019767 2059500 713.123050672282 -1992.24794517334 2123.55867197427 131.310726800928 143.748976419935 0.178274086176713 SHAKE stats (type/ave/delta/count) on step 2060000 Bond: 1 0.957181 1.48136e-07 1000 Angle: 1 104.52 1.10367e-05 500 2060000 730.816794384999 -2083.84926766791 2176.24761936618 92.3983516982676 177.985906883699 0.182789269485302 2060500 696.809033860893 -2196.99619133968 2074.97831569228 -122.017875647401 84.8832967496105 0.189660229816912 2061000 672.553845286596 -2265.18568347646 2002.75050593523 -262.43517754123 287.407228716886 0.195866978222598 2061500 700.505790409963 -2185.87488035189 2085.98662543707 -99.888254914817 189.371222302376 0.19687727510403 2062000 707.245245146678 -2152.08857733854 2106.05557081338 -46.0330065251533 77.4294361289222 0.196743588565682 2062500 680.099091398812 -2147.25693077357 2025.21896043081 -122.037970342757 170.062719949511 0.197186827107992 2063000 695.474807690898 -2135.18569509583 2071.00521799056 -64.1804771052721 366.263200225561 0.198743363819648 2063500 694.44879815808 -2313.16757823492 2067.94993680327 -245.217641431654 101.504053517052 0.20138190296033 2064000 696.209853123209 -2258.74900816516 2073.19405777158 -185.554950393578 216.422501300079 0.203498879412314 2064500 704.112110978322 -2216.27061738136 2096.72563227417 -119.544985107198 216.87872851428 0.203178470099968 2065000 743.164492563349 -2285.17784429083 2213.01695604775 -72.1608882430874 228.940124944293 0.203801767585127 2065500 711.383533023977 -2245.78940394924 2118.37868545773 -127.410718491504 236.215649274746 0.204462594361993 2066000 697.799426562286 -2234.0695609756 2077.92753603752 -156.142024938084 195.942661584513 0.203570679334349 2066500 703.556912316988 -2249.78356058394 2095.07234546647 -154.71121511747 177.776729862611 0.197861250451338 2067000 697.486697095274 -2187.01362414323 2076.99628108645 -110.017343056772 177.674102891389 0.189169070379456 2067500 700.069226733099 -2135.32141013161 2084.68661335501 -50.6347967766051 226.220947518641 0.184005102130845 2068000 688.676827473244 -2074.47737705991 2050.76199372583 -23.7153833340785 128.253904731411 0.180277060621282 2068500 719.081093136697 -2128.35488547295 2141.30070503766 12.9458195647189 225.322528422759 0.177929054492518 2069000 712.421261974874 -2106.39482642637 2121.46886507086 15.0740386444904 14.8996470971147 0.174430589591635 2069500 704.573725157171 -2065.00250774556 2098.10024047352 33.0977327279543 133.063293477137 0.172672443682545 SHAKE stats (type/ave/delta/count) on step 2070000 Bond: 1 0.957199 2.92599e-07 1000 Angle: 1 104.52 3.88441e-05 500 2070000 737.282993262848 -2030.21089279688 2195.50285545597 165.291962659087 35.5628330092817 0.172864134174753 2070500 695.807318820472 -2018.15777806147 2071.99537935481 53.8376012933459 186.787789482479 0.172272696317651 2071000 696.087781823053 -2033.31646884845 2072.83055028462 39.5140814361775 157.260175496403 0.168514055120535 2071500 712.356600016378 -1929.64627713038 2121.27631280014 191.630035669758 113.084161960293 0.164061696071645 2072000 723.895473510675 -1918.5423002098 2155.63710768754 237.094807477737 248.594726811284 0.160065789432092 2072500 741.939217629648 -1897.66740639369 2209.36829652319 311.700890129505 225.903850532227 0.157358206768115 2073000 716.034570463472 -1916.18364409539 2132.22868074117 216.045036645773 211.635006279588 0.154274949684432 2073500 683.883248982338 -1903.33718690214 2036.48753553161 133.15034862947 197.940463950406 0.149967783461496 2074000 690.812941735928 -1885.74504379593 2057.12297723712 171.377933441195 75.4837268813163 0.146683406586184 2074500 661.505316497208 -1852.39637094254 1969.84987384777 117.453502905228 5.39584085580726 0.146122452071191 2075000 700.4184890844 -1880.42459959216 2085.72665699713 205.302057404967 2.27961596303412 0.149489880194931 2075500 687.081857016616 -1884.21967885332 2046.01244406322 161.792765209904 204.284527557014 0.156146522796618 2076000 697.180066325609 -2014.9614692809 2076.08318701468 61.1217177337799 278.386973740637 0.163023831155733 2076500 724.211541866277 -2076.95469947944 2156.57830527867 79.6236057992305 11.5211702547674 0.164522136427431 2077000 691.317314711751 -2117.75637479295 2058.62491383237 -59.1314609605838 52.5321049732564 0.165757912017616 2077500 708.915051406027 -2162.04536735086 2111.02796871752 -51.0173986333361 185.949747966164 0.166214459566135 2078000 707.195937331989 -2129.8904365468 2105.90874056104 -23.9816959857526 273.482371404575 0.167043319718894 2078500 720.633266691145 -2178.89248579182 2145.92281283358 -32.9696729582388 310.370558978335 0.168536789753699 2079000 709.050094346221 -2243.56499830155 2111.43010353348 -132.13489476807 188.687405260146 0.169486325445266 2079500 687.094240385239 -2171.65977616665 2046.0493196204 -125.61045654625 54.4371252395089 0.169169994325787 SHAKE stats (type/ave/delta/count) on step 2080000 Bond: 1 0.957203 6.04409e-08 1000 Angle: 1 104.52 5.04246e-06 500 2080000 674.440853984756 -2134.61570153216 2008.36969561266 -126.246005919504 39.7993003069355 0.168968417525172 2080500 693.040473222267 -2184.81223766815 2063.75618563005 -121.056052038099 9.49564298869468 0.170429857468843 2081000 703.366425664335 -2235.06779370089 2094.50510874238 -140.56268495852 123.029322485797 0.173447269754625 2081500 711.109677137536 -2127.69046474364 2117.56318939156 -10.1272753520811 93.5635559963671 0.173422898765548 2082000 716.01189897199 -2060.19945126003 2132.16116891092 71.9617176508896 47.9452779941657 0.167111540260923 2082500 704.396290291298 -1907.04815872797 2097.57186974173 190.523711013762 201.912823175411 0.158997921069922 2083000 714.24775213478 -1929.97946058858 2126.90784087551 196.928380286923 209.768472904704 0.157349309043325 2083500 725.385434626525 -1805.49919650803 2160.07395746471 354.574760956672 174.736476959727 0.155992645332993 2084000 705.130689121697 -1750.26931663541 2099.75878405268 349.489467417274 335.159703599221 0.152774312279162 2084500 707.087319517739 -1782.61606042476 2105.58529525779 322.969234833034 148.15708537647 0.149954965895841 2085000 716.976490462432 -1782.31649986908 2135.03355765576 352.717057786685 233.734657160711 0.14883918784583 2085500 722.635886081689 -1827.88919267245 2151.88627141123 323.997078738776 278.477367907878 0.147576082787339 2086000 716.31882947191 -1792.93839635009 2133.07515552821 340.136759178115 94.2037494202746 0.146345067150248 2086500 700.241065737867 -1744.50525660908 2085.19832056797 340.69306395889 187.30405299699 0.146427728388203 2087000 733.532169545951 -1831.74354633768 2184.33354291789 352.589996580211 102.663719030061 0.149585196446114 2087500 712.815940089525 -1939.43340934076 2122.64414910103 183.210739760274 208.418236635123 0.155359853507328 2088000 726.593235567953 -2007.42890123263 2163.67058242413 156.241681191503 135.710915910087 0.159146507723852 2088500 710.798809746871 -1936.82844355286 2116.63747938589 179.809035833029 194.794480352341 0.161132151547044 2089000 697.554210066592 -2024.92655918304 2077.19732318652 52.270764003481 84.5276098811872 0.164445729093843 2089500 688.888596286543 -2100.4392007464 2051.39260509018 -49.0465956562261 220.620647264639 0.169358977454288 SHAKE stats (type/ave/delta/count) on step 2090000 Bond: 1 0.957191 1.95966e-07 1000 Angle: 1 104.52 1.61493e-05 500 2090000 727.667749747325 -2075.70263140028 2166.8703021662 91.1676707659244 150.847515446706 0.173450335314336 2090500 703.2338973242 -1991.47309974316 2094.110461976 102.637362232836 365.231316590945 0.176777826157971 2091000 673.515291329545 -2100.06212036206 2005.61352807456 -94.4485922874987 248.576542629771 0.179083987920813 2091500 734.844980547162 -1962.61228756352 2188.24286990383 225.63058234031 266.410963867731 0.178716086921366 2092000 700.366887828365 -1992.64788729155 2085.57299726809 92.9251099765411 217.515902729828 0.176576702550929 2092500 674.61171702422 -2036.27227997373 2008.8784965676 -27.3937834061339 236.449396343717 0.174261921335407 2093000 679.168702859781 -2052.47960958385 2022.44842223477 -30.0311873490853 104.190297803167 0.169793518550419 2093500 707.399349394689 -2047.71132216098 2106.51446694911 58.8031447881335 311.606751060191 0.164708101485233 2094000 715.449815839734 -1923.91816311552 2130.4873813244 206.569218208879 123.479699525427 0.159441150401952 2094500 710.486005591423 -1934.86667142795 2115.70600202542 180.839330597473 161.9968123148 0.157943395889067 2095000 691.18851476092 -1912.29319170004 2058.24136957268 145.94817787264 140.559440032457 0.158830010434617 2095500 680.364933838994 -1936.52988158207 2026.0105938224 89.4807122403315 295.287151147035 0.163109186422809 2096000 686.315762725328 -1999.5091417415 2043.73114608207 44.2220043405716 158.852758988787 0.170586580970986 2096500 684.011353296334 -1986.35022988918 2036.86900830359 50.5187784144107 133.659538620945 0.17710542056965 2097000 695.40002284015 -2020.91438255856 2070.7825214753 49.8681389167391 222.620375266332 0.180431747235288 2097500 685.673843331376 -2140.26872852391 2041.81961974107 -98.4491087828424 213.381591357148 0.181028401968769 2098000 699.626216600131 -2122.11971034575 2083.36740482746 -38.752305518291 153.207219184845 0.179688869718759 2098500 704.334729280804 -2131.6782212898 2097.38855156464 -34.2896697251517 31.5752637337179 0.176680746722274 2099000 679.802405095544 -2133.82362764737 2024.33547928185 -109.488148365522 169.571763529961 0.175223145311 2099500 686.333594796966 -1949.31812985789 2043.7842469464 94.4661170885079 61.2166792650811 0.175181193370299 SHAKE stats (type/ave/delta/count) on step 2100000 Bond: 1 0.957183 3.27992e-07 1000 Angle: 1 104.52 3.0973e-05 500 2100000 715.245371653158 -2058.34943249523 2129.87858144768 71.5291489524529 102.252598119343 0.179463555806246 2100000 715.24537 -2058.3494 2129.8786 71.529149 102.2526 0.17946356 15.342853 14.672256 15.254481 2100500 705.207709998137 -2089.19749412373 2099.98813907063 10.7906449469056 260.921466327908 0.185892351886982 2101000 712.596504153279 -2149.58347929869 2121.99070635379 -27.5927729449081 122.545811679792 0.189551290372173 2101500 722.950188222776 -2124.0600144809 2152.82220951714 28.7621950362382 166.521882091898 0.192026428542958 2102000 714.921176763559 -2059.33615424646 2128.91318442599 69.5770301795342 190.985952695901 0.192938421861508 2102500 714.450217443003 -2122.44563776634 2127.51074799041 5.06511022407085 144.696801291562 0.193470801851411 2103000 695.257632093869 -2164.11806947774 2070.35850614752 -93.7595633302135 -44.2565748155215 0.193584795245707 2103500 718.573473284867 -2130.32382047973 2139.78909980011 9.46527932037634 249.546535560188 0.195545325178061 2104000 712.895126611461 -2142.9380520656 2122.87995304147 -20.058099024131 233.471169017862 0.195306054636076 2104500 718.559838621649 -1931.45006749545 2139.7484981013 208.298430605844 11.994749871342 0.189942299930508 2105000 697.493336256587 -1978.69741357722 2077.01605137514 98.3186377979246 125.151930389397 0.182795796353581 2105500 720.58656282316 -1872.02848452871 2145.78373668987 273.755252161163 234.755581692046 0.177244447942896 2106000 720.515067953341 -1943.92837583273 2145.57083717602 201.642461343292 183.54534014002 0.174669419221573 2106500 697.430789517804 -1967.5281511568 2076.82979786753 109.301646710734 207.484990256149 0.172980942554331 2107000 693.883003582672 -1972.26031333786 2066.26509717281 94.0047838349537 273.258146824868 0.171176696708683 2107500 699.018354198425 -1997.37479870942 2081.5572943938 84.1824956843702 97.972661332639 0.167747405464792 2108000 689.724228785446 -1843.87182650369 2053.88097597926 210.009149475575 185.280957807276 0.161441822496884 2108500 692.955216966864 -1834.33731455197 2063.50230705982 229.16499250786 222.354500327261 0.153133276537416 2109000 687.94691838167 -1859.06329393107 2048.58844909043 189.525155159358 116.441861226207 0.148732543684889 2109500 714.028633795851 -1789.17536361627 2126.25534387883 337.079980262566 146.456920264757 0.146991699319856 SHAKE stats (type/ave/delta/count) on step 2110000 Bond: 1 0.957199 2.19937e-07 1000 Angle: 1 104.52 2.4109e-05 500 2110000 745.197718867693 -1829.44002684527 2219.07155678825 389.631529942988 149.723516372186 0.146080002309498 2110500 715.709520216397 -1795.14833386135 2131.26073661097 336.112402749624 166.488579666928 0.145876369139278 2111000 729.865772065585 -1857.49844467345 2173.41563729558 315.917192622135 101.336884689183 0.148609110640165 2111500 679.245250900758 -1818.24575723887 2022.67636922945 204.430611990583 276.894464826532 0.152143212481381 2112000 703.634156888928 -1895.70180415584 2095.30236661142 199.600562455576 307.261080113583 0.156404070968308 2112500 718.84296559901 -1959.17252054434 2140.5916018931 181.419081348768 247.98700943336 0.159866939844868 2113000 730.800004119268 -1954.78507085949 2176.19762082194 221.41254996245 151.466382431076 0.160816911551295 2113500 729.406822744027 -1883.04828357048 2172.04896458619 289.000681015709 274.124384674292 0.162423911772043 2114000 704.327949929776 -2094.70027614661 2097.36836381493 2.66808766831127 84.5440326433262 0.161552984728072 2114500 687.776188448873 -1944.73563294478 2048.08004450442 103.344411559637 73.0139295643499 0.156473709956883 2115000 692.805634989513 -1962.63906894508 2063.0568774739 100.417808528821 197.668354600909 0.151312276093652 2115500 695.191677363108 -1916.86734779286 2070.16210422175 153.29475642889 144.290165466883 0.147012386667314 2116000 690.082459198254 -1867.27741218626 2054.94772497716 187.670312790904 27.520967587018 0.142656578567289 2116500 714.824413259925 -1705.14778133853 2128.62503923551 423.477257896978 154.72085858671 0.140209967045517 2117000 709.850450554215 -1784.32075754712 2113.81342765202 329.492670104899 249.794044298428 0.140327141662978 2117500 696.253822054086 -1804.20255545695 2073.3249897396 269.122434282652 279.187352818405 0.140414610426723 2118000 683.29821463707 -1778.63739538375 2034.7454031519 256.10800776815 196.683721219914 0.140230059258573 2118500 697.902436511338 -1846.73436531807 2078.23428207581 231.499916757739 154.393436080901 0.13864750665703 2119000 705.24505210419 -1835.43878018056 2100.09933748592 264.660557305362 25.7134279714033 0.134697809926694 2119500 693.933763656902 -1832.50542555467 2066.41625200607 233.910826451403 86.9122123305143 0.129145015524429 SHAKE stats (type/ave/delta/count) on step 2120000 Bond: 1 0.957218 4.82051e-07 1000 Angle: 1 104.52 3.73617e-05 500 2120000 699.425378018993 -1757.75117738054 2082.76934182804 325.018164447502 141.798446351701 0.123834646232171 2120500 700.420945964033 -1733.48440777954 2085.73397316514 352.249565385594 206.362450483031 0.121587747882549 2121000 710.129491797605 -1740.23525164956 2114.64436482574 374.409113176182 48.1623104976244 0.120549815241189 2121500 715.630213937278 -1669.02121688984 2131.0245760541 462.003359164264 141.444665205069 0.119713680831511 2122000 703.27913363949 -1627.89716779511 2094.24516799838 466.348000203264 140.483524737784 0.118303660966334 2122500 731.738264743195 -1627.63765988596 2178.99160074256 551.353940856603 182.411868126325 0.116912793684338 2123000 727.524056855444 -1579.12388376367 2166.44240927119 587.318525507518 204.19125597345 0.113736635545277 2123500 708.738469416816 -1571.88427748733 2110.5021377068 538.61786021947 148.210289630029 0.110513550776036 2124000 703.783972809159 -1647.54873877496 2095.74849283929 448.199754064329 144.708589942831 0.108924597800399 2124500 682.865572442636 -1564.10485254722 2033.45706857487 469.352216027653 139.731802129305 0.108538245735899 2125000 689.434122389555 -1538.92115465066 2053.01708867088 514.095934020221 204.537432344857 0.108195277124318 2125500 688.425710164789 -1580.80284753352 2050.01420926205 469.21136172853 220.118681448168 0.109329706503201 2126000 673.878931441204 -1566.16408376727 2006.69638623188 440.532302464612 159.647296327215 0.109921568371384 2126500 664.61183212767 -1573.08252024428 1979.10054692652 406.018026682237 192.933259797481 0.113487823675959 2127000 668.720084989883 -1658.33891719208 1991.33422242472 332.995305232644 177.106788996881 0.118415905894244 2127500 699.234180264372 -1692.69353897763 2082.19998756372 389.506448586083 92.0363787361413 0.121714634661823 2128000 678.63030341991 -1598.78019006917 2020.84516063995 422.064970570777 187.032337336089 0.125957991710121 2128500 676.019992448656 -1625.12555968303 2013.07210030439 387.946540621357 309.136438739199 0.129166058381222 2129000 698.792497868509 -1638.91983564683 2080.88473281054 441.964897163712 138.6104664021 0.130756584987453 2129500 723.303930776466 -1566.74824162696 2153.87559443693 587.127352809966 88.3562598863659 0.131554323522351 SHAKE stats (type/ave/delta/count) on step 2130000 Bond: 1 0.957206 3.24429e-07 1000 Angle: 1 104.52 2.31919e-05 500 2130000 705.984976122654 -1599.51490152335 2102.30270486344 502.787803340088 131.092507035561 0.131340544675049 2130500 708.35000301667 -1581.69206740858 2109.34535110171 527.653283693126 194.931977598858 0.130419852863646 2131000 712.32581702655 -1632.02128058393 2121.18464631293 489.163365729001 235.900248189276 0.128388942714098 2131500 730.823176621545 -1625.99202345757 2176.26662457678 550.274601119211 146.776651932749 0.123710139758069 2132000 752.48969815395 -1659.71275782276 2240.78582592398 581.073068101223 150.986895328303 0.118637190580961 2132500 728.774299634617 -1599.23219994122 2170.16541877604 570.933218834821 104.414962298729 0.115802840931825 2133000 706.783444328272 -1639.52207353112 2104.6804068333 465.158333302185 195.164710091843 0.116179667176816 2133500 712.94081912634 -1685.74643129605 2123.01601754832 437.269586252269 141.450776547464 0.119197900839375 2134000 697.599879482198 -1691.33721110269 2077.33331890768 385.996107804994 172.636704430945 0.122957638464539 2134500 695.118962234968 -1768.76686266411 2069.94557098699 301.178708322879 73.6092251883417 0.125600446797597 2135000 699.795117427287 -1786.90552358553 2083.87036264922 296.964839063684 154.169953624813 0.127431752520376 2135500 691.16939995215 -1732.26551051455 2058.18444893621 325.918938421661 -46.4799381259391 0.1271655628156 2136000 708.903628957545 -1669.06727297654 2110.99395461644 441.926681639899 69.6200869632803 0.128501886382073 2136500 728.388543868448 -1675.88647880861 2169.01670397607 493.130225167454 122.951449759826 0.131088930703953 2137000 717.758009708532 -1682.64906940291 2137.36078851838 454.711719115478 166.20144191531 0.134362469855239 2137500 732.283792691744 -1788.90764964884 2180.61608981896 391.708440170118 301.763834992993 0.13543976617431 2138000 704.760341055589 -1880.72538764704 2098.65595075247 217.930563105424 103.906373741495 0.134318141206138 2138500 704.927651123495 -1914.17133947811 2099.15417156482 184.982832086705 54.4364284954728 0.133772482864881 2139000 715.929410343872 -1936.51717349362 2131.91553186214 195.398358368527 108.908338936759 0.135336791398859 2139500 698.296758152009 -1809.6450407697 2079.40850458735 269.763463817648 125.559925578843 0.137355305446674 SHAKE stats (type/ave/delta/count) on step 2140000 Bond: 1 0.957158 4.18112e-07 1000 Angle: 1 104.52 2.42882e-05 500 2140000 698.22714653884 -1827.17734946266 2079.20121309021 252.023863627549 115.261034469024 0.143844455946305 2140500 677.717957016185 -1806.10572135529 2018.12834884197 212.022627486679 40.2732477471741 0.149879088299917 2141000 697.915724685896 -1884.85587081569 2078.27385199055 193.417981174861 187.292704895665 0.153016985669988 2141500 678.481680922283 -1887.95506415136 2020.4025882208 132.447524069437 265.587304495507 0.15492771475416 2142000 728.519666270564 -1962.36513518008 2169.4071640991 207.042028919022 164.321868271826 0.155269161641586 2142500 676.163295377511 -2024.33969185848 2013.4988319561 -10.840859902384 32.1416167025803 0.155932959741953 2143000 691.738717693438 -2070.39089127691 2059.87977995304 -10.5111113238736 137.789847027932 0.158295136863695 2143500 728.710765847736 -1995.75386385062 2169.97622600775 174.22236215713 132.836867918208 0.160021419917433 2144000 723.649192652378 -1933.00625750618 2154.90372534646 221.897467840281 296.06238656211 0.161765467291018 2144500 735.121199175329 -2034.91562626063 2189.0654018114 154.149775550769 222.498902090449 0.167858515351186 2145000 714.893934825888 -2012.89189558482 2128.83206258744 115.940167002618 131.474775846131 0.175220248620581 2145500 732.386301116695 -2060.96227999211 2180.92134240412 119.959062412006 74.8086966445742 0.179553290877124 2146000 697.521439214301 -2137.47386255133 2077.09973718435 -60.3741253669837 121.395377627368 0.181891621037745 2146500 701.29201554031 -2215.97299129578 2088.32786961941 -127.645121676379 205.737011437585 0.184168379813268 2147000 687.940337495624 -2089.74738011482 2048.56885233554 -41.1785277792837 167.145085019306 0.185860591862178 2147500 705.740956374384 -2161.60891025792 2101.57605572192 -60.0328545360039 97.2433067689771 0.186829976054313 2148000 701.693751217188 -2071.21823481638 2089.52416986474 18.3059350483582 182.817582440939 0.184556288986524 2148500 665.890614979595 -2070.81177048192 1982.90854389452 -87.9032265873916 51.2194998656583 0.181421103752635 2149000 701.653447094089 -2042.69614695854 2089.40415106849 46.7080041099525 181.780832012832 0.17596256108252 2149500 714.765208667564 -1967.67527531478 2128.44873806924 160.773462754454 20.3482993907811 0.169621453811294 SHAKE stats (type/ave/delta/count) on step 2150000 Bond: 1 0.957216 1.98549e-07 1000 Angle: 1 104.52 1.11216e-05 500 2150000 670.892661784614 -1848.8469833574 1997.80378513011 148.956801772712 248.266439101025 0.165830780461488 2150500 683.518989837165 -1973.90131803344 2035.4028339982 61.5015159647601 268.37587642938 0.161705938355164 2151000 697.846974871119 -1807.88067515595 2078.06912678187 270.188451625926 176.289494420696 0.156282645990828 2151500 696.125100665382 -1855.41955579462 2072.94167942451 217.522123629895 149.757157388019 0.153150312401615 2152000 695.521124435908 -1889.07315472202 2071.14314134815 182.06998662613 347.88273718791 0.150411074761736 2152500 701.094282607747 -1922.07312064139 2087.73905471112 165.665934069726 313.389737389669 0.146535505740175 2153000 690.567942720177 -1836.07840301276 2056.39341200426 220.315008991497 217.382936548373 0.141031886327601 2153500 686.436628971362 -1838.52025004254 2044.09106512363 205.570815081095 65.523562279815 0.137185800138337 2154000 676.999876660726 -1898.7503590812 2015.99002816285 117.239669081657 109.977842472075 0.136411896667163 2154500 687.993759795747 -1777.56646862893 2048.72793482291 271.161466193982 154.958194591991 0.136942253468359 2155000 696.530495907353 -1838.31228653475 2074.14887722979 235.836590695043 106.852330026078 0.138613246151553 2155500 676.345269093766 -1759.41412585165 2014.04071860927 254.626592757612 151.830002678878 0.142628948996718 2156000 713.912480347237 -1859.71483152373 2125.90945874323 266.194627219505 130.625519477151 0.149707488175229 2156500 705.876225131152 -1935.41400889249 2101.97886298107 166.564854088583 253.438042327683 0.154058411245214 2157000 708.081157137296 -1935.45791268336 2108.54477398107 173.086861297715 337.597662897379 0.155182684867647 2157500 709.563099479843 -1937.34661404976 2112.95774522063 175.611131170866 277.809366659944 0.154387915114559 2158000 683.460416459104 -1881.1269897014 2035.22841248033 154.101422778926 143.344596451168 0.152484594062411 2158500 712.365049078861 -1950.83254816241 2121.30147266545 170.468924503044 152.01667283337 0.152358463008465 2159000 673.678166022566 -1902.95466837452 2006.09854109789 103.143872723366 184.957159537115 0.151038191228861 2159500 716.044677615323 -1835.37097452254 2132.25877811348 296.887803590945 151.09509288753 0.145488584733957 SHAKE stats (type/ave/delta/count) on step 2160000 Bond: 1 0.957214 3.84099e-08 1000 Angle: 1 104.52 4.13032e-06 500 2160000 713.804492194225 -1768.32981258763 2125.58788846362 357.258075875992 212.942625305076 0.140453635232613 2160500 717.57669414429 -1828.52343004088 2136.82086172952 308.297431688639 103.626179077009 0.137255935912102 2161000 739.416748814847 -1804.37384499567 2201.85681512962 397.48297013395 159.335670724011 0.136805897677205 2161500 700.898753345208 -1844.90991729369 2087.15680195586 242.246884662172 224.869456290999 0.135495265635704 2162000 715.565807543782 -1884.31772492306 2130.83278481231 246.515059889243 44.6677275266484 0.133260056063233 2162500 692.640994122011 -1734.97335479313 2062.56660508456 327.593250291427 102.929625967634 0.131587221270231 2163000 715.104182518382 -1792.30836810137 2129.45814431378 337.149776212412 59.0816927438791 0.131478188542263 2163500 701.868469691071 -1686.23286353998 2090.04445164503 403.811588105058 213.257321417206 0.132393763066129 2164000 714.996254927084 -1714.41608710338 2129.13675437661 414.720667273233 108.92600015887 0.133234572316916 2164500 719.543952858519 -1764.88014188527 2142.6790222513 377.798880366036 138.702577772862 0.134183606905201 2165000 710.074655136035 -1712.08896777296 2114.4810706115 402.392102838533 108.089142360756 0.135079984569878 2165500 740.774150775131 -1775.83755141958 2205.89892637731 430.061374957735 244.141705145987 0.139507435009083 2166000 706.218087251801 -1697.16138470445 2102.99686999997 405.835485295522 153.973768286551 0.14303827577813 2166500 706.248713854777 -1737.52150304672 2103.08807079384 365.566567747121 251.330520213583 0.148019610162576 2167000 696.944634235446 -1862.28506735049 2075.38211045257 213.097043102075 255.672619663976 0.149995118774263 2167500 687.70944522376 -1838.01564636397 2047.88129457711 209.865648213141 265.413045674242 0.1506388212961 2168000 726.195724437595 -1867.60587663236 2162.48686215694 294.880985524581 108.693081771286 0.149959255743658 2168500 711.340047840893 -1907.73391725071 2118.24919400804 210.515276757331 243.721556401842 0.148238150956434 2169000 669.805730385087 -1799.6572603555 1994.56708902678 194.909828671281 10.5595634294515 0.140817958611387 2169500 685.6269357967 -1714.48889041155 2041.67993711273 327.191046701182 116.095375732794 0.13599317871113 SHAKE stats (type/ave/delta/count) on step 2170000 Bond: 1 0.957209 8.90939e-07 1000 Angle: 1 104.52 4.80555e-05 500 2170000 687.779404623494 -1774.54124967205 2048.08962172324 273.54837205119 136.209095097645 0.133685568795364 2170500 747.689005027967 -1730.07796497754 2226.4901815614 496.412216583868 120.756488886008 0.133040192595261 2171000 743.097618720214 -1785.88589560219 2212.81781716227 426.931921560081 149.444830716176 0.133768770367438 2171500 719.719833593548 -1758.60327821958 2143.20276504682 384.599486827233 188.046041047249 0.134538766252774 2172000 701.237268910767 -1771.30756889046 2088.16484350516 316.857274614705 131.870764735058 0.136787432772751 2172500 702.973748843578 -1840.65939148103 2093.33578422367 252.676392742644 204.634399422013 0.141034759614373 2173000 711.874054396824 -1830.09088335025 2119.83937434462 289.748490994366 185.692708925607 0.145660253500879 2173500 693.542824420973 -1787.34536564294 2065.25210171828 277.90673607534 128.829100624856 0.149093470837087 2174000 695.273066854851 -1930.74114455654 2070.40446823009 139.663323673549 143.91751558886 0.152746476518738 2174500 697.470375051646 -1839.83832746776 2076.94767682768 237.109349359921 143.05372679265 0.156450067882095 2175000 702.650717852326 -1967.84081327157 2092.37385309251 124.533039820943 -19.0381148811928 0.162499382361525 2175500 697.564270115425 -1882.24402508252 2077.22728029409 194.983255211575 69.5602241875646 0.169927224089585 2176000 696.972553160454 -1933.84988373411 2075.46524824381 141.615364509696 206.264050740061 0.174543862616926 2176500 712.573012329043 -2005.46558633865 2121.92075171268 116.455165374026 204.252289963268 0.176241539025973 2177000 684.663713107711 -2065.71598387783 2038.81162442488 -26.9043594529519 257.816487735254 0.176362429108983 2177500 696.08766455965 -2067.31915308537 2072.83020109423 5.51104800886833 59.151646778173 0.173000980977454 2178000 692.308808194675 -2148.11119642784 2061.57741211704 -86.5337843108 23.3796811526848 0.172287156608573 2178500 696.241177352993 -2055.41626315981 2073.28733597896 17.8710728191468 156.001946097427 0.173061476490651 2179000 712.017661930618 -1977.46399779221 2120.26701305783 142.803015265616 119.205383950627 0.173589198445635 2179500 695.59157231947 -2060.79575928422 2071.35292311571 10.5571638314918 160.541972326698 0.174177856512446 SHAKE stats (type/ave/delta/count) on step 2180000 Bond: 1 0.957185 1.51251e-07 1000 Angle: 1 104.52 1.16437e-05 500 2180000 679.010668322962 -2045.07720254747 2021.97782237011 -23.0993801773641 111.147102150713 0.178151109464641 2180500 702.952327121348 -2071.10528483416 2093.27199399285 22.1667091586914 128.514401221619 0.182873720882714 2181000 680.80719571493 -1979.96375171009 2027.32757416828 47.3638224581948 185.570187191867 0.186158493233831 2181500 692.290704948856 -2145.51632693526 2061.5235037423 -83.9928231929607 208.213760595805 0.190092985807324 2182000 716.419355415707 -2068.8822695015 2133.37450462302 64.4922351215187 210.688265928443 0.193171398133465 2182500 705.558674563368 -2152.86460854749 2101.03325161516 -51.8313569323282 102.318215129832 0.196457178350637 2183000 686.635294571739 -2105.82229416155 2044.68265735741 -61.139636804146 219.474593520928 0.20103243495775 2183500 719.824686973554 -2197.16899477999 2143.5150005077 -53.6539942722861 127.581519346034 0.201450746104155 2184000 725.99435063635 -2088.77065525548 2161.88720536344 73.1165501079554 270.281003919002 0.201117444913833 2184500 700.49779495099 -2233.57599179431 2085.96281632556 -147.613175468749 -13.0663085275786 0.199694382742947 2185000 722.219547787593 -2161.83485922768 2150.64648706536 -11.1883721623226 85.4173233415965 0.198138421882142 2185500 698.110106073626 -2160.38924841354 2078.85268657064 -81.5365618428978 50.1848509590243 0.192693756271274 2186000 684.797555981222 -2053.75568879985 2039.21018564718 -14.5455031526722 323.353357967667 0.184044537581841 2186500 708.180458708476 -2058.22199341718 2108.8404771033 50.618483686123 132.092351400514 0.178412366957313 2187000 718.574883803553 -2048.42089668193 2139.79330008389 91.372403401966 81.1863078761323 0.174415444674312 2187500 683.484149622345 -1997.12477060479 2035.29908578778 38.1743151829912 315.654300298672 0.172662396875335 2188000 662.610384952403 -1921.51911685916 1973.14057900579 51.6214621466343 158.688848853375 0.170527065251692 2188500 683.151952372542 -1900.55416524928 2034.30985910389 133.755693854603 98.7492158673147 0.169978766486667 2189000 723.144636629497 -1846.84252532138 2153.40124366833 306.558718346954 211.799806425806 0.168001755637336 2189500 730.860147438459 -1890.10537454484 2176.37671735641 286.271342811568 266.09217291836 0.165570228754306 SHAKE stats (type/ave/delta/count) on step 2190000 Bond: 1 0.957252 1.49545e-07 1000 Angle: 1 104.52 1.40667e-05 500 2190000 715.499043233351 -1816.33254604191 2130.63397209652 314.301426054615 204.749720779287 0.157381989204093 2190500 741.054400006909 -1757.29600779365 2206.73346073418 449.437452940526 221.516630118342 0.148787441656917 2191000 734.983608406559 -1762.90912052724 2188.65567999701 425.746559469769 73.6806367926083 0.143942009583112 2191500 727.762692768778 -1687.22538553301 2167.15302627161 479.927640738609 130.188609545979 0.141864740208683 2192000 704.22546265251 -1725.21390864728 2097.06317420396 371.849265556678 285.656184973945 0.1404740651861 2192500 706.328130858243 -1719.1016017867 2103.32456106891 384.222959282206 36.2042699633897 0.135677718785285 2193000 689.959376919044 -1746.83025731533 2054.58120696721 307.750949651878 179.52213481081 0.133993750308996 2193500 696.730233245602 -1653.56338576355 2074.74366091594 421.180275152384 163.524954212027 0.132123325717957 2194000 692.453198531608 -1693.67910103683 2062.00738188433 368.328280847493 94.6270336004162 0.131323763548909 2194500 694.836436908605 -1594.45873900047 2069.10425880912 474.645519808644 255.416516995054 0.130594306581225 2195000 675.465409915614 -1603.09912120909 2011.42064822153 408.321527012439 164.069184640595 0.128229878568402 2195500 677.633428923747 -1621.68002903832 2017.87663861671 396.196609578397 121.516981813462 0.12359666801816 2196000 696.751746254473 -1614.51366411353 2074.80772298279 460.29405886926 137.983087697657 0.117805671511722 2196500 699.736604901846 -1669.45337178215 2083.69612234006 414.242750557911 244.113214656205 0.11541193095113 2197000 698.222359096557 -1680.20526962173 2079.1869569046 398.981687282867 65.6539930160128 0.114303151906374 2197500 703.46995043111 -1683.24607364411 2094.81338781994 411.567314175824 221.714725380143 0.113493565380494 2198000 724.088416859583 -1612.56985424342 2156.21166003357 543.641805790152 201.973262615717 0.112019024586267 2198500 718.530895594601 -1641.70472478851 2139.66231070906 497.957585920549 161.79832192005 0.110607079848126 2199000 709.797364195468 -1651.78302481931 2113.6553455407 461.872320721398 165.956005473883 0.108664570792511 2199500 699.63653578683 -1619.76720586429 2083.39813360335 463.630927739053 146.488675123746 0.107804074694294 SHAKE stats (type/ave/delta/count) on step 2200000 Bond: 1 0.957193 2.49365e-07 1000 Angle: 1 104.52 1.46949e-05 500 2200000 711.876191300691 -1547.59290227426 2119.84573767944 572.252835405181 190.247536623795 0.108005433641846 2200000 711.87619 -1547.5929 2119.8457 572.25284 190.24754 0.10800543 15.406087 14.611809 15.301416 2200500 708.709842959043 -1520.24972572921 2110.41689300381 590.167167274606 190.006233587723 0.109311656982628 2201000 716.387113744621 -1587.97782726172 2133.27849443212 545.300667170401 120.539070395877 0.111969648052838 2201500 706.951424173858 -1598.35126913826 2105.18062212921 506.829352990953 153.877688854835 0.115983995503426 2202000 733.248868436586 -1588.01382314927 2183.48992059072 595.476097441448 124.84043471602 0.119815344516926 2202500 715.633546468522 -1620.83625621029 2131.03449976308 510.19824355279 250.16000709987 0.12255395070149 2203000 714.707352938738 -1580.21852999853 2128.27645358824 548.057923589709 213.613627389015 0.12306332460296 2203500 714.289168796018 -1552.80932226434 2127.03117262036 574.221850356021 158.992101042274 0.12266062188544 2204000 696.402829247307 -1527.11492888921 2073.76870771654 546.653778827327 97.73353848996 0.122279395040236 2204500 680.361451458072 -1691.66876190719 2026.00022388667 334.331461979481 129.311624285739 0.123608243235453 2205000 715.57021089272 -1640.04651406367 2130.84589723353 490.799383169855 100.460722487013 0.123576917583832 2205500 714.117634321101 -1662.26022037045 2126.5203722453 464.260151874846 135.698439591628 0.123339912645744 2206000 701.296715504174 -1641.27689879584 2088.34186530923 447.064966513385 311.516168874856 0.125200843510288 2206500 708.556532684116 -1647.11151517367 2109.96036118435 462.848846010674 83.784703564023 0.126216483590212 2207000 712.535246116376 -1655.36003005571 2121.80829038031 466.448260324606 18.1300228008362 0.128087848050363 2207500 692.53668254391 -1631.62407079751 2062.25598301723 430.631912219717 110.471802319417 0.130491819095848 2208000 706.190886417382 -1718.81065200284 2102.91587055989 384.105218557052 167.660561888844 0.134479726173465 2208500 705.0353087155 -1716.94897762314 2099.47475749019 382.52577986705 229.062677942838 0.138376595310289 2209000 693.582428100802 -1699.36142901621 2065.37003471409 366.008605697878 202.853205795862 0.141523583703491 2209500 711.171756056888 -1739.58285619927 2117.74804981279 378.165193613521 219.836951655569 0.145147958557522 SHAKE stats (type/ave/delta/count) on step 2210000 Bond: 1 0.957204 1.84211e-07 1000 Angle: 1 104.52 1.4179e-05 500 2210000 721.641843230473 -1827.93404294811 2148.92618154312 320.992138595008 252.734597510716 0.146896571657997 2210500 711.222898174635 -1829.13637172929 2117.90034230641 288.763970577119 102.036622457282 0.147160826471917 2211000 676.703020702497 -1810.22796953955 2015.10604181038 204.878072270836 158.497046729978 0.147777865431123 2211500 711.977049012091 -1884.10350612974 2120.14607472152 236.042568591775 171.232097969261 0.148582888875557 2212000 726.889843160214 -1850.59848550824 2164.55382918515 313.955343676912 93.0087112019797 0.147005912768767 2212500 684.013969861178 -1773.17771191074 2036.87679998689 263.699088076152 146.879191289515 0.143217608918238 2213000 678.38815830481 -1863.72047160349 2020.12409383589 156.403622232402 173.202895905076 0.139475339745051 2213500 671.843194264267 -1841.03962710005 2000.63430854154 159.594681441491 61.0992413772819 0.135798924141971 2214000 732.805496854852 -1717.91109834548 2182.16963573046 464.258537384984 257.315792670194 0.133414533371329 2214500 712.084554797014 -1707.88924991886 2120.46620859133 412.576958672466 104.692810116925 0.13110075721186 2215000 725.389107901705 -1664.61811968295 2160.08489585094 495.466776167994 155.664597120476 0.127705032602231 2215500 713.766204429115 -1627.93744069757 2125.47387403715 497.536433339577 184.27471865297 0.124034700260738 2216000 707.952066812837 -1613.78065240219 2108.1603650383 494.379712636115 85.7967887046938 0.121898151748567 2216500 699.178347569933 -1696.25951081119 2082.03372733367 385.774216522486 177.821134821552 0.121408390543496 2217000 690.568788784919 -1638.90665882218 2056.39593144059 417.489272618404 80.2412045088206 0.121418099676013 2217500 712.832940608073 -1598.93525473393 2122.69477374226 523.759519008333 188.414861372856 0.123993182778036 2218000 713.156161999096 -1605.88725835505 2123.65727185143 517.770013496372 159.201262181707 0.127962804913525 2218500 725.956644840811 -1681.19874493114 2161.77492394296 480.576179011821 142.205016205953 0.133255446586763 2219000 712.544074640417 -1792.16403034099 2121.83458021735 329.670549876353 304.098501546712 0.136501914064303 2219500 705.334887771534 -1708.84023899094 2100.36685276293 391.526613771987 121.580978511631 0.136557517147719 SHAKE stats (type/ave/delta/count) on step 2220000 Bond: 1 0.957187 7.80414e-08 1000 Angle: 1 104.52 9.19536e-06 500 2220000 722.617839095753 -1749.62799608979 2151.83253056882 402.20453447903 137.083717313318 0.137801420288863 2220500 722.852087502004 -1785.99359352751 2152.53008232236 366.53648879485 243.535421037033 0.140692382234317 2221000 712.512002984888 -1851.2143321316 2121.73907630374 270.524744172137 244.398773879391 0.144208037819789 2221500 717.299020314751 -1924.29158722135 2135.99399648075 211.702409259405 246.8566068246 0.14823957468694 2222000 726.051673742412 -1929.22921817026 2162.05790378479 232.828685614534 209.994739268126 0.152846201494946 2222500 686.221330324043 -1978.16186094569 2043.44994251632 65.2880815706296 104.669813154559 0.160047484287259 2223000 674.862957811532 -1987.85535687813 2009.62664873032 21.7712918521961 370.036929077759 0.166389488561954 2223500 712.292900825241 -2003.60800853724 2121.08662748621 117.47861894897 324.808659754505 0.167732198144299 2224000 710.664481994527 -2079.60701439227 2116.23747427722 36.630459884952 90.5321509374007 0.166809118733385 2224500 700.362729610059 -1998.03967195734 2085.56061480403 87.5209428466896 147.701703417689 0.167322410419822 2225000 693.437845924416 -1983.93152438198 2064.93949368167 81.0079692996878 113.637770601625 0.168199027258296 2225500 679.762354990369 -1957.15228810415 2024.21621690759 67.0639288034481 51.8984954680641 0.167611500866624 2226000 701.090600871751 -2052.83359635653 2087.72809113001 34.8944947734808 76.6656699612343 0.166341557227205 2226500 713.748061197135 -2038.13098198874 2125.41984659045 87.2888646017109 192.068085876334 0.163032893978054 2227000 716.436453055229 -1940.85092218699 2133.42541847393 192.574496286936 73.146674566378 0.158110558161341 2227500 691.430222367612 -1844.17683426251 2058.96113355141 214.784299288899 300.771117720565 0.153566522720902 2228000 695.298190763117 -1861.19426938336 2070.47928293874 209.285013555381 37.4923523210623 0.150223392803747 2228500 697.888331958205 -1780.53217583666 2078.19228112507 297.660105288412 286.445864557716 0.150140931670935 2229000 673.443711397644 -1801.52335124601 2005.40037526035 203.877024014341 118.228849730004 0.149611883450152 2229500 669.881045399566 -1919.29030995377 1994.7913642791 75.5010543253343 146.920655491618 0.152462101970119 SHAKE stats (type/ave/delta/count) on step 2230000 Bond: 1 0.957168 8.90421e-07 1000 Angle: 1 104.52 8.1099e-05 500 2230000 675.719198790907 -1942.05582713848 2012.17638815515 70.1205610166703 205.641711798504 0.158880394166178 2230500 711.981071859508 -1965.21452604247 2120.15805407419 154.943528031719 247.227579293376 0.165698303992576 2231000 714.08475436531 -2057.38088222231 2126.42246135153 69.0415791292185 176.193234753005 0.169468529481836 2231500 737.244003410408 -2009.98543752707 2195.38675033331 185.401312806237 170.263038129631 0.171574528306095 2232000 709.650953342429 -2009.32230454823 2113.21935902148 103.897054473247 249.702542707607 0.173782763874402 2232500 698.632315110574 -1976.04991775715 2080.40773591023 104.357818153075 344.567927561888 0.176052171237851 2233000 749.828608701028 -2059.80215050674 2232.86155594095 173.059405434204 244.234434272262 0.177708817791628 2233500 708.552887540851 -1931.26027693008 2109.94950657015 178.68922964007 119.805276866935 0.176199289699176 2234000 733.757789404203 -1996.84131487495 2185.00540032891 188.164085453957 142.665462087954 0.177057434830898 2234500 744.100174197706 -1911.87814946665 2215.80325617782 303.925106711164 178.83309658407 0.17741644868463 2235000 732.612615571449 -2020.17061122946 2181.59526820491 161.424656975454 164.899379281171 0.175351246339058 2235500 702.994302257678 -1963.06954524025 2093.39698878116 130.327443540911 291.385770432293 0.167285623234274 2236000 701.274631382484 -1951.14801920095 2088.27610256592 137.128083364973 137.815084404172 0.15889280578761 2236500 673.60221567808 -2004.83086365327 2005.87237394129 1.04151028801948 105.622353822383 0.156152970040942 2237000 691.264062241523 -1955.7772476294 2058.46633706942 102.689089440018 59.7282677643233 0.154496960208297 2237500 710.698011899931 -1812.53316975191 2116.33732060995 303.804150858041 142.127084827778 0.154217379157217 2238000 710.838000931997 -1846.15912477036 2116.75418404291 270.595059272544 63.94583464585 0.153762869086055 2238500 718.600689538882 -1885.60124644004 2139.87014515712 254.268898717074 93.9932894654977 0.153303295936172 2239000 734.359939233725 -1946.21519522898 2186.79849969809 240.583304469113 289.841408028146 0.155305333451535 2239500 735.973992482663 -1966.20528808949 2191.60487465762 225.399586568124 201.013653689888 0.157149639138569 SHAKE stats (type/ave/delta/count) on step 2240000 Bond: 1 0.957173 1.40048e-07 1000 Angle: 1 104.52 1.14325e-05 500 2240000 765.679267335221 -1981.60358892635 2280.06211069431 298.458521767962 187.682183423609 0.162593767397603 2240500 714.584168511044 -1974.7365075065 2127.90963139754 153.173123891042 167.38681780517 0.168028339610997 2241000 681.25446202838 -2044.67848876665 2028.65945687452 -16.0190318921327 -117.537601764197 0.171239555994621 2241500 705.063005459755 -2024.92684713769 2099.55723366508 74.6303865273921 197.057937149811 0.175058197256481 2242000 677.928163061194 -1898.77546314391 2018.75430654921 119.978843405305 150.939084035382 0.178904143635826 2242500 730.266714964427 -2020.53292295008 2174.6095767833 154.076653833225 284.36281816387 0.182527637428019 2243000 728.044559306778 -1965.34995505966 2167.99237669023 202.642421630574 233.298967821035 0.18479590078387 2243500 669.607834213747 -2108.54388277304 1993.97778802129 -114.566094751752 141.166503096359 0.18513916094638 2244000 723.40705479244 -2024.42824433685 2154.18268014704 129.754435810189 340.57844914319 0.183397262444884 2244500 703.168145160296 -2015.34631304545 2093.91466325973 78.5683502142874 236.353693023395 0.180716868545156 2245000 708.101503707354 -2042.7627502974 2108.60536259232 65.8426122949231 215.18367433014 0.177604884431856 2245500 675.52681314313 -1953.1542952309 2011.60349654785 58.4492013169554 252.870976287471 0.175736626979565 2246000 656.530884554885 -1941.82267341556 1955.03686495777 13.2141915422123 67.825253878328 0.17246123344084 2246500 701.53342277361 -1894.47233161644 2089.04673913746 194.574407521024 127.436186802427 0.167792311970937 2247000 709.453420787385 -1937.2291349392 2112.63114080323 175.402005864024 67.7926409258815 0.159163785739552 2247500 692.834441540778 -1875.25425103529 2063.14265846456 187.888407429271 149.862076093791 0.152819953069896 2248000 662.034522397713 -1944.58120833542 1971.42575865224 26.844550316817 46.4966041704943 0.152124873364692 2248500 699.763629562834 -1966.91679948467 2083.77659716575 116.859797681076 125.548113801615 0.152284946438821 2249000 682.654804731267 -1951.75123578085 2032.82943832112 81.0782025402725 88.7051800422815 0.152087809326083 2249500 709.898045238885 -2019.1362647978 2113.9551564957 94.8188916978966 188.753616483784 0.151699002695766 SHAKE stats (type/ave/delta/count) on step 2250000 Bond: 1 0.957198 2.23998e-07 1000 Angle: 1 104.52 3.13338e-05 500 2250000 697.527910405144 -1892.97862306888 2077.11900728566 184.140384216776 135.198729048985 0.150887137971373 2250500 689.163812139678 -1763.03858252813 2052.21215090494 289.173568376814 106.282516517621 0.151257383864554 2251000 692.59089758258 -1765.58582973353 2062.41742614462 296.831596411093 224.419633404959 0.151018144511617 2251500 713.923280325973 -1766.92742974952 2125.9416192357 359.014189486183 217.219613236635 0.149880461908703 2252000 714.015236102938 -1749.96795831456 2126.21544783713 376.247489522576 168.752225208823 0.149782146343396 2252500 731.277605380013 -1804.11786454491 2177.61983582122 373.50197127631 151.41848176349 0.150867918558014 2253000 683.712271108972 -1783.07053265339 2035.97839262092 252.907859967532 62.2217800508473 0.150046229531908 2253500 708.223518863723 -1831.14808130904 2108.96870289267 277.820621583635 260.071277388771 0.150388192772904 2254000 691.48827064238 -1906.10353889803 2059.13399140134 153.030452503308 -0.57529003704423 0.151267013188947 2254500 679.688485575885 -1883.07841082893 2023.9962464052 140.917835576274 223.329931228979 0.15658773835936 2255000 706.057532149588 -1997.15560479223 2102.51876432198 105.363159529746 120.548778943013 0.160611063578156 2255500 716.361835181054 -2051.07027880975 2133.20321918639 82.1329403766376 243.000184551028 0.164627170975667 2256000 669.715907766526 -1986.50012923087 1994.29961260682 7.79948337594419 249.600765157924 0.166926077418721 2256500 700.973080196938 -2034.61667542991 2087.37813462826 52.7614591983465 80.7961261275022 0.165795179815145 2257000 702.800945957922 -1939.34293544566 2092.82120673802 153.478271292361 224.8345897231 0.161154129819256 2257500 714.55955352441 -1862.03539801509 2127.83633217061 265.800934155516 156.241337587267 0.151662299299853 2258000 682.791472814768 -1877.5805880528 2033.23641253634 155.655824483544 144.363810487391 0.145601407267678 2258500 729.865858572112 -1894.19303988398 2173.41589489725 279.222855013271 140.560115361282 0.144483729264379 2259000 707.911473695568 -1857.80791211408 2108.03948566676 250.231573552673 132.127995509584 0.142503288671326 2259500 696.571297289892 -1843.41404803963 2074.27037677974 230.856328740113 121.9800683102 0.141776193288819 SHAKE stats (type/ave/delta/count) on step 2260000 Bond: 1 0.95719 4.31123e-07 1000 Angle: 1 104.52 3.43496e-05 500 2260000 697.948114497592 -1897.42196353628 2078.3703033189 180.948339782616 152.597837549306 0.144233805351784 2260500 689.131907486894 -1840.84274376171 2052.11714429699 211.274400535277 162.094887343974 0.145602306213946 2261000 707.813218827876 -1885.14548963101 2107.74689944878 222.601409817768 190.008064668403 0.149856431671203 2261500 717.540065249807 -1979.42868207555 2136.71178713651 157.283105060954 106.632400737671 0.157168307742151 2262000 709.860665332308 -2002.98596308428 2113.84384551691 110.857882432623 -87.1877618367225 0.161970408494133 2262500 705.039300924195 -2014.7727222878 2099.48664560597 84.7139233181729 300.382611548049 0.165516323594511 2263000 711.512539478444 -2050.53600710694 2118.76284464999 68.2268375430526 216.593298075486 0.16598694646553 2263500 685.662666206584 -2019.88469936897 2041.78633617204 21.9016368030696 112.489776624131 0.16357709877449 2264000 653.048629367162 -1970.59162812778 1944.66730363881 -25.9243244889697 34.5152632739283 0.160876295492515 2264500 699.808272057594 -2036.25120286919 2083.90953489199 47.6583320228028 68.2257211872736 0.160561871229945 2265000 678.937714121634 -1977.97120329064 2021.76057721622 43.7893739255778 176.210737671943 0.160121994998061 2265500 671.89521603229 -2007.35418762533 2000.78922048347 -6.56496714185437 254.250726901653 0.158915422553627 2266000 693.350008641003 -1971.78534229956 2064.67792925076 92.8925869512022 189.297329148522 0.155670896225894 2266500 685.310578271703 -1787.92396167133 2040.73787842452 252.813916753189 145.879046754994 0.149677629580848 2267000 714.024667135868 -1860.70184015248 2126.24353184275 265.541691690275 68.3038925326462 0.146680306568017 2267500 695.468168851196 -1752.2311467881 2070.98544865958 318.754301871475 153.896309872637 0.143692333318246 2268000 688.856586222115 -1773.86864285518 2051.29728458435 277.42864172917 86.5534162313289 0.141080307394751 2268500 705.236723651075 -1800.11120567421 2100.07453677471 299.963331100495 149.585279036715 0.141444017190844 2269000 692.405605908679 -1798.31923254157 2061.86565918016 263.546426638595 169.047680726084 0.140821192514225 2269500 671.265097202704 -1765.10645280335 1998.91283420809 233.806381404738 92.336401261652 0.136255001274072 SHAKE stats (type/ave/delta/count) on step 2270000 Bond: 1 0.957225 1.80444e-07 1000 Angle: 1 104.52 1.85705e-05 500 2270000 711.79247615199 -1619.69068602283 2119.59644826181 499.905762238976 208.576536310778 0.130603255124217 2270500 723.790435422216 -1742.2817381874 2155.32432219642 413.042584009018 231.615884342261 0.125827316524454 2271000 708.343253115871 -1653.57922184414 2109.32525104974 455.746029205601 156.949103798456 0.12380073600247 2271500 717.197950621572 -1683.67666153076 2135.69302819313 452.016366662368 172.06023640749 0.123973951297278 2272000 713.010478635678 -1747.78398560644 2123.22345167207 375.439466065628 170.420780115566 0.124457712771867 2272500 714.962898743198 -1711.72869269168 2129.03742535691 417.308732665227 108.659940016048 0.12446166183998 2273000 670.256029417183 -1768.02605638172 1995.90800265127 227.881946269553 82.041406045298 0.124996914096861 2273500 709.041979642743 -1761.35173995569 2111.40593933219 350.054199376505 114.976482093997 0.127992650398804 2274000 693.066063468831 -1762.29041332226 2063.83238901453 301.541975692265 138.724755442215 0.134112963944201 2274500 679.486794537383 -1832.11624265716 2023.39564493332 191.279402276155 173.598564395909 0.139226790680766 2275000 681.94131891452 -1813.23125722277 2030.70479939372 217.473542170957 77.6693208098417 0.140922289529722 2275500 702.429905531487 -1773.21609638027 2091.71631170698 318.500215326705 206.000316129317 0.142133704396272 2276000 707.049964591232 -1715.75416643677 2105.47405866538 389.719892228615 115.814302818547 0.142571281974499 2276500 716.756431217905 -1860.24090210908 2134.37825880289 274.13735669381 248.287914653192 0.143705026022219 2277000 718.316294323706 -1818.64193971513 2139.02326476966 320.381325054534 193.964084369323 0.14350423870649 2277500 709.876510603944 -1751.30759668857 2113.8910300301 362.583433341535 150.956399469001 0.141329963466849 2278000 699.740109425241 -1865.78951829952 2083.70655821229 217.917039912774 165.664258457074 0.138693439204496 2278500 704.995733389461 -1918.61488900306 2099.35690892713 180.74201992407 86.7468456088525 0.136145747587039 2279000 686.213050807752 -1809.60138880061 2043.42528753062 233.823898730014 84.0527121266569 0.134007688180322 2279500 687.332282019542 -1849.00516828835 2046.75816695935 197.752998671003 85.069765055261 0.132295306514677 SHAKE stats (type/ave/delta/count) on step 2280000 Bond: 1 0.957202 1.54459e-07 1000 Angle: 1 104.52 1.89305e-05 500 2280000 703.870700415728 -1824.19153016186 2096.00675284204 271.815222680183 56.2807180478785 0.130569019053129 2280500 718.551283712088 -1673.24318157017 2139.72302304146 466.479841471293 223.4035742478 0.130734365293353 2281000 715.118406692217 -1638.88966297638 2129.50050147454 490.610838498163 217.606083915689 0.131360989348078 2281500 684.132469113929 -1670.1625667288 2037.22967052665 367.067103797846 223.350193836768 0.133009601812612 2282000 698.869601977991 -1798.85378837631 2081.11433568228 282.260547305973 133.167329870187 0.137137202618606 2282500 690.749981535215 -1781.37525017468 2056.93549251049 275.560242335807 200.495089327083 0.142323681736594 2283000 707.2295793395 -1860.62451489186 2106.0089207147 245.384405822839 138.290139836491 0.145986648396121 2283500 690.109107331448 -1869.11095371952 2055.02707856738 185.916124847864 142.942995143491 0.1479145400816 2284000 690.260788818175 -1924.71157353438 2055.47876013371 130.767186599338 224.007089558656 0.149859438245487 2284500 703.304112249362 -1932.6317140581 2094.31955003323 161.687835975125 78.5874463378734 0.150225973229297 2285000 701.626310999156 -1876.58130110301 2089.32334441154 212.742043308526 36.7757628702485 0.148927719389113 2285500 726.290561730741 -1823.60348163313 2162.76927142151 339.165789788382 116.880949290066 0.149154212999475 2286000 719.670706709841 -1912.97368951813 2143.05647357604 230.082784057917 252.988778410846 0.150260766311664 2286500 711.445321961325 -1911.9117128631 2118.56268236208 206.650969498971 224.09261991929 0.149084984789875 2287000 698.812147096639 -1811.04899654337 2080.94324485661 269.894248313245 181.959914836937 0.147883271571216 2287500 700.224494696539 -1868.66582455362 2085.14897483657 216.483150282943 237.508438220367 0.148181955052326 2288000 730.438266873498 -1952.56835418691 2175.1204290743 222.552074887397 97.1046032452488 0.148855050424893 2288500 713.549764516455 -1912.38415898824 2124.82935293654 212.445193948295 71.0994266130087 0.150522260752506 2289000 736.259097212185 -1951.79536502882 2192.45386785763 240.658502828816 134.146235335896 0.155064418305691 2289500 717.113615004663 -1926.34364345142 2135.44189112713 209.098247675718 92.6455990387219 0.159404417486243 SHAKE stats (type/ave/delta/count) on step 2290000 Bond: 1 0.957174 3.80666e-08 1000 Angle: 1 104.52 4.74027e-06 500 2290000 700.405528824056 -1851.01550377619 2085.68806355492 234.672559778722 72.5203447618602 0.16489586797316 2290500 722.735184341463 -2023.1260830898 2152.18196467266 129.055881582858 251.906960834577 0.170365743240845 2291000 704.914605782698 -2075.79111008467 2099.11532476754 23.3242146828757 202.810065599859 0.173051551087201 2291500 703.718576109457 -2134.66656950513 2095.55375263472 -39.1128168704058 -37.4722792974625 0.17406681174372 2292000 665.144123149417 -1982.51984213046 1980.68561869524 -1.83422343522329 174.266053881898 0.177409538664409 2292500 680.868849667424 -2102.04912455103 2027.51116911078 -74.5379554402596 -24.178420586783 0.179726080814112 2293000 687.384960063059 -2061.13917572355 2046.91503317764 -14.2241425459156 150.520057355678 0.179339603419609 2293500 679.618904106905 -2050.27766937255 2023.78904467232 -26.4886247002373 90.5829600297985 0.176589347351745 2294000 697.140618365134 -2008.79936150548 2075.96571772452 67.1663562190406 242.588071290621 0.174855850205045 2294500 688.38338371012 -1941.13190870571 2049.88816830772 108.756259602011 59.5998863682356 0.169686343818832 2295000 683.063967655774 -1967.12699112012 2034.04785564162 66.920864521501 146.005653388162 0.163975647464589 2295500 668.359678499935 -1928.28991363959 1990.26099344069 61.9710798010929 179.726860894231 0.15753324706197 2296000 712.204515900403 -1900.95971231753 2120.82343227266 219.863719955122 74.3744962722742 0.153563031680614 2296500 738.965319797512 -1808.68478334084 2200.51253660203 391.827753261194 238.743053977249 0.15335385141024 2297000 675.511192648502 -1856.24731241415 2011.55698138221 155.309668968051 33.6742306831199 0.152913890494019 2297500 705.145750271222 -1958.05930568054 2099.80363358413 141.744327903581 317.188303428498 0.154876030077839 2298000 713.667658849986 -1817.93194028197 2125.18042213015 307.248481848183 233.515488565954 0.15555505566155 2298500 686.652932015498 -1864.20809894695 2044.73517865315 180.527079706196 216.213894847438 0.15447404529759 2299000 688.965361262111 -1821.10781033766 2051.62119807903 230.513387741364 197.307064215772 0.151716734689801 2299500 703.218500511992 -1776.92859722809 2094.0646128984 317.136015670313 88.9891059198211 0.148927207357195 SHAKE stats (type/ave/delta/count) on step 2300000 Bond: 1 0.957207 3.06906e-07 1000 Angle: 1 104.52 2.80744e-05 500 2300000 697.003878979437 -1844.51529145118 2075.55853118354 231.043239732359 198.23315527074 0.147870083950275 2300000 697.00388 -1844.5153 2075.5585 231.04324 198.23316 0.14787008 15.365713 14.650404 15.271449 2300500 697.192592810193 -1839.20823838076 2076.12048874675 236.912250365981 303.575883219445 0.148352391253455 2301000 710.640879874536 -1858.96635390627 2116.16719119419 257.20083728792 108.062398935083 0.149425006900372 2301500 698.05905603066 -1788.74596104182 2078.70066825999 289.95470721817 96.9906240101504 0.149977297392966 2302000 687.582478569673 -1838.49314355146 2047.50320956207 209.010066010607 154.620949300747 0.152777450636283 2302500 687.516010101827 -1918.28581520327 2047.30527781498 129.019462611708 161.050586831748 0.15847867263896 2303000 680.636433890948 -1944.23729270888 2026.81907461576 82.5817819068795 83.0722901637575 0.164535615109256 2303500 704.953030020306 -1962.88674182436 2099.22974558582 136.343003761455 80.4053675059976 0.167922617543926 2304000 720.841976615202 -2047.578068158 2146.5443153481 98.9662471901024 113.661056320077 0.169537999480272 2304500 697.839456076015 -1917.57072997927 2078.04673709396 160.476007114689 118.97691033752 0.170594077829102 2305000 720.873204163372 -2025.60490366705 2146.63730565414 121.032401987084 215.958994371121 0.174198425460099 2305500 720.913168120901 -2033.68861499958 2146.75631149541 113.067696495831 99.8220419595883 0.17937045795946 2306000 719.907613755114 -2061.41964740656 2143.76194230261 82.3422948960479 145.19857390666 0.183388595000857 2306500 736.94718874302 -2037.39388771018 2194.50288693792 157.108999227735 230.716289308453 0.184512293410364 2307000 722.01668136372 -2024.46238921457 2150.04238549655 125.579996281978 128.381255537944 0.184818226116393 2307500 740.99458448993 -2101.49272987205 2206.55534033871 105.062610466663 260.805457562738 0.187222701224829 2308000 683.809477231012 -2121.33686821751 2036.26785585343 -85.0690123640818 189.441605503852 0.18949170318463 2308500 684.434998432414 -2073.2242158353 2038.13055117717 -35.0936646581229 283.552274890055 0.190438664864656 2309000 707.597769580523 -2039.21085429585 2107.10532838028 67.8944740844327 25.9501169303697 0.188027439031171 2309500 727.522032482315 -2219.78552230578 2166.43638103369 -53.349141272095 248.640145679245 0.188053467313257 SHAKE stats (type/ave/delta/count) on step 2310000 Bond: 1 0.957206 1.11971e-07 1000 Angle: 1 104.52 1.00433e-05 500 2310000 702.063379761784 -2121.35468666122 2090.62486055276 -30.7298261084557 231.450075874174 0.186618738291986 2310500 699.627147277189 -2009.05514122203 2083.37017622482 74.3150350027895 327.273613217142 0.182434547352427 2311000 713.044936043855 -2027.39243861774 2123.32605994967 95.9336213319298 163.069318445529 0.177072528973125 2311500 719.278569785769 -1977.46707141495 2141.88875677748 164.421685362525 212.682518733174 0.173244536622448 2312000 708.883365581482 -2046.79618245762 2110.9336137427 64.1374312850835 159.895744000449 0.170454370830431 2312500 688.492697298139 -1989.33423797409 2050.21368550644 60.879447532348 134.515173387927 0.167854001243679 2313000 715.442598629239 -2059.47958778968 2130.46588970396 70.9863019142758 253.314414883311 0.165893898934317 2313500 715.402717483187 -2011.8809783477 2130.34713046112 118.466152113427 224.816881349305 0.16037521724442 2314000 709.401649803822 -1945.05845661475 2112.47697565459 167.418519039839 177.486162948505 0.15129916305109 2314500 718.961096344827 -1935.47678088782 2140.94337508213 205.466594194316 244.851076670714 0.147394976203784 2315000 714.382616079941 -1909.82855880666 2127.30944267482 217.480883868157 124.594920667636 0.145430531797772 2315500 681.041528154846 -1850.97966383678 2028.02537615973 177.045712322956 148.458717958892 0.145321620142631 2316000 683.160143389741 -1906.35941155033 2034.3342505544 127.974839004075 260.441698364419 0.145692873160458 2316500 684.764094008737 -1900.20412456722 2039.11054160709 138.906417039872 198.55878427839 0.145158292084628 2317000 672.663367986754 -1928.26710184781 2003.0766458342 74.8095439863971 166.377533241406 0.146456497065801 2317500 745.707067888143 -1837.32894865869 2220.58831119469 383.259362535996 110.309979041376 0.147748990368614 2318000 704.220461814915 -1862.83519147224 2097.04828256355 234.213091091302 207.384725257042 0.151355616719575 2318500 707.447857117469 -1946.09857805268 2106.65891466437 160.560336611685 223.380531327684 0.156727458635016 2319000 737.849754302816 -1861.75093066216 2197.19057305285 335.43964239069 149.467188796698 0.159513062531863 2319500 721.10790957357 -1815.51961667673 2147.3362182874 331.816601610671 199.168127583191 0.159403531097957 SHAKE stats (type/ave/delta/count) on step 2320000 Bond: 1 0.95719 6.44899e-08 1000 Angle: 1 104.52 4.5615e-06 500 2320000 696.80815037055 -1738.20908308316 2074.9756848089 336.766601725742 217.20287631171 0.160103417157043 2320500 716.66213264907 -1807.95172264478 2134.09745376732 326.145731122546 335.186811287091 0.163400939703858 2321000 736.751811258883 -1869.14484194622 2193.92108615283 324.776244206601 51.0344291142884 0.164286761711301 2321500 704.669830573923 -1915.65149883878 2098.38642599364 182.734927154863 276.78004285706 0.167021342949344 2322000 709.157070007874 -1812.94053960593 2111.74865878672 298.808119180786 195.683402607484 0.16572468813714 2322500 689.695696404607 -1960.39429921555 2053.79601142132 93.4017122057658 113.352953983859 0.163680288310293 2323000 680.610866752957 -1876.42040771034 2026.74294004467 150.322532334326 165.478050185984 0.158924945705243 2323500 714.134932435902 -1912.52862739048 2126.57188307735 214.043255686867 133.299353964687 0.154535875965519 2324000 714.829229030945 -1881.98065359936 2128.63937977926 246.658726179899 109.143729306858 0.149686442357135 2324500 701.015554049661 -1883.76840955143 2087.50461450883 203.736204957394 153.137776560599 0.145667761336404 2325000 703.443269234628 -1786.08075344442 2094.73393577289 308.653182328476 106.925421701248 0.141717117596828 2325500 702.872622776328 -1870.63708882064 2093.03464806369 222.397559243051 53.4097079323437 0.137392535930205 2326000 693.471860044884 -1875.6032591016 2065.04078192417 189.437522822572 128.487107628371 0.133346235616906 2326500 722.990874675515 -1775.80290623492 2152.94336682577 377.140460590858 185.440333221182 0.1300369804582 2327000 725.890084086529 -1825.30068755877 2161.57671738263 336.276029823855 46.972147884616 0.127627855646104 2327500 721.008294776042 -1813.16768397792 2147.03958243059 333.871898452662 218.892301732057 0.127382090476897 2328000 708.647431593179 -1796.95223640212 2110.23104261364 313.278806211518 42.4579097493157 0.129322284477533 2328500 708.366830408477 -1935.23866157682 2109.39546020106 174.156798624245 287.473129776517 0.132639518956211 2329000 681.130947234223 -1875.5875589832 2028.29165090891 152.704091925709 55.3233013800361 0.133151719093892 2329500 697.327982541264 -1901.01651783805 2076.52365624672 175.507138408671 -2.36252914613361 0.134307573850934 SHAKE stats (type/ave/delta/count) on step 2330000 Bond: 1 0.957189 8.01831e-08 1000 Angle: 1 104.52 7.55343e-06 500 2330000 692.597265387324 -1991.62725277912 2062.43638837978 70.8091356006676 106.768302807757 0.137418679240688 2330500 689.045019241443 -1795.77476110199 2051.85840593908 256.083644837083 191.792600037148 0.14010218730098 2331000 698.35054127638 -1797.25854994186 2079.56866154771 282.310111605857 193.346480666877 0.142016473539659 2331500 715.001475236869 -1824.9812612646 2129.15229956773 304.171038303135 72.9694127842561 0.142037176227989 2332000 724.104148055369 -1859.83761394478 2156.25850484836 296.420890903582 95.5540401641207 0.142482678077492 2332500 709.727912893953 -1883.47802382612 2113.4485314243 229.970507598183 280.029302011023 0.142263136112872 2333000 723.339840113862 -1845.17886423849 2153.98252631182 308.803662073331 169.310661750616 0.138674285986218 2333500 701.360006348699 -1782.55199285552 2088.53033463667 305.978341781152 166.031965107306 0.132407503616878 2334000 690.20907466116 -1800.48924141566 2055.32476420483 254.835522789171 126.464186299388 0.125793165531999 2334500 712.739993967397 -1694.9384266425 2122.4179945179 427.479567875406 119.785196311635 0.123889059209836 2335000 729.859808324846 -1666.46377988418 2173.39787829403 506.934098409849 10.7962486616036 0.123892612222712 2335500 701.851472304946 -1715.74902516318 2089.99383633163 374.244811168443 224.919069041066 0.12527570261218 2336000 726.644453906382 -1682.75327316079 2163.82310188992 481.06982872913 117.61471354895 0.126122328952723 2336500 725.522101299933 -1735.40633329814 2160.48092748091 425.074594182769 145.987106315221 0.128895164717465 2337000 686.836698294745 -1838.23147323408 2045.28240325281 207.050930018725 257.477533086406 0.133118133520771 2337500 708.248713621556 -1808.1287556762 2109.04372857924 300.914972903041 92.7484101529846 0.136713944305961 2338000 705.47225246974 -1837.28679239438 2100.77590137778 263.489108983401 222.907054817828 0.139706827586098 2338500 708.706302182886 -1848.54308345149 2110.40634917704 261.863265725546 144.307353723436 0.140285746009485 2339000 705.70738050898 -1755.97894228048 2101.47607252816 345.497130247685 197.700042885678 0.139715655253802 2339500 719.290532244875 -1749.61447243991 2141.92437893799 392.309906498075 218.455024823347 0.141085313729775 SHAKE stats (type/ave/delta/count) on step 2340000 Bond: 1 0.957203 2.46205e-07 1000 Angle: 1 104.52 2.30373e-05 500 2340000 728.797098500007 -1844.04231740679 2170.23330990404 326.190992497251 41.597734126451 0.14116522277065 2340500 701.679658898113 -1705.19159549278 2089.48220534494 384.290609852161 122.259667996303 0.139085940071198 2341000 699.060102218874 -1886.06876064061 2081.6816128698 195.612852229184 190.856530064939 0.137692518591814 2341500 686.839256063699 -1858.18856162615 2045.29001985199 187.101458225839 112.081230704684 0.134612953521853 2342000 704.259433615002 -1790.36780615575 2097.16433392938 306.796527773628 142.296984167261 0.130612338316196 2342500 701.191622537269 -1770.92357933692 2088.02891639946 317.105337062542 116.834243892846 0.127094195612014 2343000 691.177093375139 -1809.50840664638 2058.20735863614 248.698951989766 69.4284595616537 0.125270034839877 2343500 698.339395498002 -1843.33424521271 2079.53547132296 236.201226110247 200.630288231851 0.124744883628535 2344000 701.958264849673 -1842.11574385451 2090.31184629392 248.196102439411 179.433970608325 0.124914444875355 2344500 686.794542256176 -1706.38034779135 2045.15686976852 338.776521977165 172.684602426923 0.1253656618 2345000 705.417394264961 -1769.20037020602 2100.61254301154 331.412172805512 162.466557849879 0.125822642837617 2345500 714.276908881825 -1918.87338060544 2126.9946646894 208.121284083963 139.951770857818 0.127395093913805 2346000 720.903502233206 -1632.00046322504 2146.7275281324 514.727064907358 232.217975885311 0.131674632944406 2346500 715.23140819838 -1723.54361792214 2129.83700066375 406.293382741605 172.125145527268 0.138135156435849 2347000 727.235748819477 -1780.01836340881 2165.58387717157 385.565513762762 161.526107050725 0.142270860853391 2347500 702.477043308644 -1826.09902562463 2091.8566799581 265.757654333474 190.444750836617 0.144405633476975 2348000 711.094121447083 -1855.39239091412 2117.51686720168 262.124476287558 204.236781603983 0.145404529791642 2348500 739.751811137299 -1803.60733609 2202.85457351062 399.247237420621 47.3906891655226 0.146904957870653 2349000 688.226914996533 -1881.16092896958 2049.42223119726 168.261302227673 178.991566598285 0.14946173845275 2349500 687.209921183911 -2050.88385275267 2046.39379728518 -4.49005546748299 98.6602820767423 0.152411858421421 SHAKE stats (type/ave/delta/count) on step 2350000 Bond: 1 0.957168 6.24864e-07 1000 Angle: 1 104.52 5.97933e-05 500 2350000 689.063465231393 -2100.58003560756 2051.91333494731 -48.6667006602511 133.748528734358 0.158815267233659 2350500 702.029647450566 -2140.46943098192 2090.52441149008 -49.9450194918395 208.578002809355 0.165537291464997 2351000 679.629039691801 -2038.35812097359 2023.81922671338 -14.5388942602081 139.010775746202 0.168560696465285 2351500 694.597204599222 -2066.54291577509 2068.3918658431 1.84895006800571 95.1483954476966 0.170080712043429 2352000 692.878259215969 -2034.80096547811 2063.27314001897 28.4721745408542 130.972663706229 0.171153905670115 2352500 686.390150178576 -1941.61904523565 2043.95265921543 102.333613979781 173.442901510668 0.17171603603926 2353000 695.599409240723 -1938.28218264764 2071.37626012897 133.094077481328 132.493184873679 0.175188662331757 2353500 694.849685783345 -2047.41229628253 2069.14371169572 21.7314154131805 11.9320323787715 0.179461795854961 2354000 692.831274446539 -2015.32123796883 2063.13322739873 47.8119894298929 11.3933260564494 0.184607052572258 2354500 688.707163917742 -2144.52993836785 2050.85233047729 -93.6776078905596 169.044411475981 0.18983757811084 2355000 707.993825014088 -2172.55714551752 2108.284713831 -64.2724316865201 146.446939437679 0.189998670883182 2355500 713.264590729283 -2177.90566660753 2123.98015409463 -53.9255125128998 149.514995843215 0.193607430365905 2356000 689.225972919107 -2213.5860173852 2052.3972550915 -161.188762293695 225.494944199032 0.197096391442096 2356500 688.15289054553 -2216.33880077519 2049.20179902259 -167.137001752601 179.335538148535 0.198225860304702 2357000 694.872890648771 -2253.87884674512 2069.21281182249 -184.666034922635 299.911467507393 0.200162035964737 2357500 703.959118021122 -2125.50600709714 2096.27004537271 -29.235961724436 138.218051376547 0.198645314816605 2358000 690.236446603365 -2074.27882209146 2055.40627317469 -18.8725489167732 218.550278466341 0.195482177092211 2358500 693.944451987073 -2273.71668302957 2066.44808002818 -207.268603001384 48.7556935457854 0.190562469675618 2359000 709.976968914752 -2104.77569337671 2114.19017772542 9.41448434871199 263.008168382442 0.182091083365785 2359500 694.011679257081 -2028.74476965892 2066.64827135854 37.903501699614 153.079409820308 0.173676363394094 SHAKE stats (type/ave/delta/count) on step 2360000 Bond: 1 0.957213 9.03619e-07 1000 Angle: 1 104.52 5.19385e-05 500 2360000 729.125183379933 -2075.17140475617 2171.21029065267 96.0388858964998 177.990129428126 0.171269243845838 2360500 723.135381761551 -2034.28401173961 2153.37368425195 119.089672512339 115.645726359331 0.168526019373578 2361000 741.326786214967 -2094.963153934 2207.54458034909 112.581426415086 175.384383329386 0.16512087484267 2361500 701.989536912492 -2073.08364250631 2090.40496915698 17.3213266506696 194.56238008402 0.162487750315902 2362000 715.775642592545 -2043.36722348623 2131.45763775608 88.0904142698478 142.338846337172 0.160902171257755 2362500 735.520443417849 -1996.21400773304 2190.25428299066 194.040275257621 171.64848591036 0.160247984773419 2363000 742.576096853172 -1994.68552681457 2211.26481409732 216.579287282746 254.218679413501 0.158268144249011 2363500 689.621919525401 -1938.46914544184 2053.57631647318 115.107171031348 195.153887147337 0.15120645767318 2364000 672.314310906819 -1864.71910666944 2002.03721345516 137.318106785718 207.470583434595 0.14599299960476 2364500 684.004635017638 -1780.30870217397 2036.84900241685 256.54030024288 140.212292810286 0.141928608450373 2365000 706.160239630965 -1821.94019601415 2102.82460966319 280.884413649032 91.816626267414 0.140184769734734 2365500 719.468723178374 -1780.7057806306 2142.45500111005 361.74922047945 223.998032155378 0.140770641378034 2366000 716.205162824431 -1750.40777714241 2132.73667566174 382.328898519336 185.890630966282 0.140512915400824 2366500 674.967267240189 -1742.71820712626 2009.93726439698 267.219057270721 112.065999993039 0.140001164914119 2367000 694.828559796775 -1770.8117425353 2069.08080211518 298.269059579884 63.6845719610205 0.139926210324087 2367500 711.561205702558 -1797.08624792546 2118.90776435515 321.821516429698 139.056129040948 0.140279733462472 2368000 698.700006786644 -1878.25528952303 2080.60931016253 202.3540206395 209.200646335992 0.141631255179164 2368500 685.627733041966 -1815.03570763023 2041.682311173 226.646603542767 198.207137200775 0.143447212128884 2369000 719.971908120853 -1892.14918035775 2143.95339994487 251.804219587119 247.10038346542 0.144071397111785 2369500 706.534570098938 -1766.26991008915 2103.93930187612 337.669391786972 200.598184248758 0.142290569210696 SHAKE stats (type/ave/delta/count) on step 2370000 Bond: 1 0.957217 1.42558e-07 1000 Angle: 1 104.52 1.05184e-05 500 2370000 734.25639835284 -1863.10481622548 2186.49017263546 323.385356409981 153.414117265933 0.138729041068827 2370500 714.117812580482 -1858.75230361768 2126.52090307129 267.768599453614 189.669398418877 0.134595471937844 2371000 700.622420496351 -1835.36190525446 2086.33392991858 250.972024664118 130.936101830574 0.132378230843306 2371500 697.286022323675 -1828.7353396146 2076.39870588387 247.663366269267 52.124482567846 0.130489307723156 2372000 685.420180309656 -1844.34023218418 2041.06425457789 196.724022393716 108.332479037668 0.12959437462874 2372500 719.23002004609 -1950.73996640586 2141.74418394307 191.00421753721 189.768565685457 0.131119256434935 2373000 687.235394813414 -1755.35921177738 2046.46965340397 291.110441626586 183.11563614417 0.133209645254638 2373500 727.490444016161 -1717.90253458273 2166.34231597553 448.4397813928 174.60702047207 0.136467137406915 2374000 711.366067291199 -1870.3977977052 2118.32667548797 247.928877782775 136.531740059758 0.139353983885107 2374500 707.633788984202 -1893.5543750791 2107.21258801377 213.658212934662 147.538709611225 0.143090657013431 2375000 699.256347627126 -1927.31549851693 2082.2659981847 154.950499667765 57.3086658908278 0.148798601347585 2375500 690.718635984812 -1935.77152417407 2056.84215081395 121.07062663988 256.395949398573 0.154882807230336 2376000 716.412168511511 -1993.00855467863 2133.35310324956 140.344548570936 145.218212758267 0.158284841069331 2376500 728.203038394972 -1988.23430085545 2168.46430035298 180.229999497536 187.288499669087 0.159293906953483 2377000 681.276783517903 -2113.77509763913 2028.7259264587 -85.0491711804345 42.1418897721619 0.158351421367418 2377500 697.015262468724 -2006.69855064507 2075.59242927079 68.8938786257181 185.189928431169 0.158119110977032 2378000 693.415735710154 -2023.23058171726 2064.87365323914 41.6430715218785 233.535948345766 0.157973587797997 2378500 740.431760101994 -1965.03345292341 2204.87934541936 239.845892495953 86.3891887439672 0.157919446148494 2379000 700.362838135599 -1998.90686563787 2085.56093797456 86.6540723366893 264.537966449787 0.161103760071317 2379500 695.466031857958 -2081.92149391569 2070.97908505863 -10.9424088570622 126.657178620981 0.166940989655725 SHAKE stats (type/ave/delta/count) on step 2380000 Bond: 1 0.957167 1.96991e-07 1000 Angle: 1 104.52 1.03561e-05 500 2380000 696.580622765911 -2012.86063288667 2074.29814645491 61.4375135682358 -108.05712848849 0.174451856061204 2380500 696.19784617297 -2071.14740013065 2073.15830312408 2.01090299343377 15.5322348045593 0.181051775052915 2381000 703.542082203551 -2114.99668001368 2095.02818392104 -19.968496092642 219.086031833771 0.182342490320891 2381500 705.423542548921 -1896.86854953624 2100.63085155129 203.762302015046 70.6878649544329 0.181442797308435 2382000 689.694485782167 -2093.21773279061 2053.79240639442 -39.4253263961941 190.714553188549 0.183392796059183 2382500 689.297482435092 -2082.05558829395 2052.61019821914 -29.4453900748122 109.862138636982 0.186354887964188 2383000 697.562747698995 -2072.08165165781 2077.22274679793 5.14109514011852 311.529450588821 0.19055689047095 2383500 687.366964006513 -2095.95602421394 2046.86144399425 -49.0945802196889 158.510727959804 0.191460351067076 2384000 695.747211644439 -2109.47924074411 2071.81639044849 -37.6628502956146 113.470471131727 0.189957241109643 2384500 682.55781721825 -2065.65803710569 2032.54062606895 -33.1174110367381 140.510648567525 0.186271576502928 2385000 654.923223852387 -2137.48434445351 1950.24952590996 -187.234818543551 67.4918098716013 0.178464043598365 2385500 718.462675094993 -2036.18348307612 2139.45916171057 103.275678634444 21.5495367501658 0.172192909967166 2386000 698.134543401854 -1919.98245764009 2078.92545676118 158.942999121097 288.192511417315 0.168106266603782 2386500 702.209215042103 -1948.19320559854 2091.05913311471 142.865927516174 191.232036010104 0.163995691156676 2387000 693.694503788302 -1991.70795648748 2065.70377697341 73.9958204859304 156.270216002055 0.161782689985001 2387500 690.280352758659 -1980.62654653137 2055.53701820773 74.910471676365 140.317004424994 0.158374235680842 2388000 678.715639868114 -1961.42825137269 2021.09927801064 59.6710266379489 32.3417711916626 0.155541026050823 2388500 724.292815140295 -1850.79675442405 2156.82032321047 306.023568786426 132.776710597786 0.154563406061334 2389000 690.423588761217 -1949.64688377822 2055.96355056437 106.316666786151 274.78086688348 0.155125919610764 2389500 721.411447335759 -1932.25971298864 2148.24010191107 215.980388922431 218.970091613968 0.158158363218695 SHAKE stats (type/ave/delta/count) on step 2390000 Bond: 1 0.957171 2.98248e-07 1000 Angle: 1 104.52 1.79481e-05 500 2390000 721.300861035202 -2036.44316534457 2147.91079479174 111.467629447164 299.823534624768 0.165303607166594 2390500 719.963080427599 -2034.11816907196 2143.92711258178 109.808943509817 186.665620212034 0.169301241361892 2391000 745.074002834536 -2023.15160115449 2218.70315156727 195.551550412782 109.313747693956 0.174393672893761 2391500 728.398726009245 -1981.69951826322 2169.04702465266 187.347506389443 285.192046966854 0.178479004171413 2392000 718.167457417171 -1958.78242263716 2138.5800538774 179.797631240239 331.728955443191 0.180854582762479 2392500 731.935823785069 -2040.23378730934 2179.57989783407 139.346110524726 135.563181034743 0.181152621874601 2393000 701.929308829599 -2015.73556596418 2090.22562021067 74.4900542464957 167.830353175898 0.181112970129144 2393500 710.130900954315 -1989.20483419416 2114.6485610538 125.443726859642 124.290188276723 0.181253199268139 2394000 709.358810444061 -1900.34949631892 2112.34940735647 211.999911037552 124.874480711388 0.180572958988162 2394500 725.238709605408 -1948.0830685183 2159.63703540659 211.553966888287 306.002532519927 0.178479689768844 2395000 710.255546635341 -1904.16204549833 2115.01973460739 210.85768910906 184.907658618546 0.173975003024798 2395500 709.428773978773 -1899.44115009146 2112.55774681587 213.116596724411 123.550205923741 0.169512598525014 2396000 699.192017110178 -1848.47011386856 2082.07443289031 233.604319021745 252.78185877266 0.167100222894671 2396500 709.401602183533 -1766.85392191054 2112.4768338495 345.622911938957 32.7070692766421 0.16343547197377 2397000 694.564401928567 -1842.4960187917 2068.29418509127 225.798166299568 252.347015582467 0.164139659616515 2397500 694.669106172106 -1871.73778064302 2068.60597644923 196.868195806205 256.091187047711 0.164226871198333 2398000 700.635988650705 -1938.02770563813 2086.37433356535 148.346627927215 85.6934361042802 0.163288065254549 2398500 693.461028573488 -1848.55286940572 2065.00852765193 216.455658246213 258.222061414415 0.160820684235667 2399000 691.115051229024 -1824.44571718616 2058.02260771933 233.576890533166 53.7757977952096 0.153546676791283 2399500 698.193286660877 -1792.83234004874 2079.10038415555 286.268044106816 113.907141527867 0.148669193760923 SHAKE stats (type/ave/delta/count) on step 2400000 Bond: 1 0.957202 6.42949e-07 1000 Angle: 1 104.52 4.3145e-05 500 2400000 712.147596074637 -1842.39906072098 2120.65393475115 278.254874030176 124.764177225413 0.145757560784526 2400000 712.1476 -1842.3991 2120.6539 278.25487 124.76418 0.14575756 15.367471 14.648723 15.272754 2400500 696.315175891005 -1837.27398103059 2073.50769098916 236.233709958574 149.87872159055 0.145270231900593 2401000 675.104665258982 -1800.32733473103 2010.34641223485 210.019077503822 108.694073464189 0.145235648567181 2401500 683.273947110342 -1844.16802252591 2034.67313860123 190.505116075316 174.493127004655 0.14788702064212 2402000 694.193076477267 -1913.45121800758 2067.18844130485 153.737223297267 107.740293653621 0.151588791032904 2402500 684.554237045234 -1912.54761229784 2038.48562340496 125.938011107125 90.0091245768247 0.154642288232576 2403000 688.816366436425 -1873.27499500615 2051.1775169305 177.902521924353 257.947441891567 0.157783550367867 2403500 694.176179743346 -1818.24601863552 2067.13812571652 248.892107080999 255.832124963106 0.15731387541808 2404000 699.484816018541 -1835.97933839841 2082.94633804106 246.966999642651 261.367477498393 0.156019684427183 2404500 695.22417266661 -1751.64629505063 2070.25886968668 318.612574636047 169.399604806516 0.15220529202511 2405000 705.043916881831 -1862.5165710054 2099.50039113959 236.983820134195 239.903753444768 0.149918386114001 2405500 696.540425021673 -1788.99475882101 2074.17844443674 285.183685615725 73.3989475619278 0.147220605647267 2406000 750.505088522668 -1719.28780791059 2234.87599733406 515.588189423471 171.886759733276 0.144939889732737 2406500 704.705702130076 -1736.809732685 2098.49324536244 361.683512677439 217.434351332143 0.143040564478062 2407000 729.87245715459 -1772.52317281213 2173.43554434909 400.912371536963 170.49311206255 0.141595590644406 2407500 729.659520564317 -1800.37971089103 2172.80145554432 372.421744653293 116.378365721676 0.138808320623686 2408000 715.924637204499 -1810.99345215002 2131.90131826815 320.907866118134 116.79899949587 0.136534831597071 2408500 689.150068407243 -1806.47597575316 2052.17122441663 245.695248663474 172.823912627464 0.133831190080642 2409000 683.860212417638 -1778.50479857875 2036.41893657566 257.914137996907 93.4349275369389 0.13071945276868 2409500 672.969817213923 -1791.37031914744 2003.98919930343 212.618880155986 125.954511284457 0.128478236470406 SHAKE stats (type/ave/delta/count) on step 2410000 Bond: 1 0.957211 4.89334e-07 1000 Angle: 1 104.52 3.37608e-05 500 2410000 742.993947344569 -1747.83424012993 2212.50910150853 464.674861378596 196.294233189897 0.126558246892809 2410500 713.986677417635 -1750.18655065688 2126.13040494898 375.943854292103 209.315476696982 0.125654354192455 2411000 700.983389638236 -1789.27953413743 2087.408834384 298.129300246573 213.475211608758 0.125320520678203 2411500 681.718412678036 -1692.5195250583 2030.04102268496 337.521497626657 113.416317345204 0.123969092939897 2412000 718.999319311106 -1686.68454248434 2141.05719654876 454.372654064417 135.05059936223 0.122036639907822 2412500 721.293734997545 -1676.40050647638 2147.88957466844 471.489068192052 184.060421107902 0.120536851028783 2413000 709.353102996655 -1650.26413246615 2112.3324115527 462.06827908655 220.853235805222 0.120382584543696 2413500 718.674881267677 -1700.61936086588 2140.09107545648 439.471714590603 116.777830808728 0.121180396898637 2414000 686.967126667699 -1656.01062560033 2045.67079667551 389.660171075175 57.9792270532649 0.123528132992004 2414500 696.806241953454 -1763.9240810011 2074.97000186867 311.045920867574 213.167513991688 0.127279646440754 2415000 714.708805451303 -1745.67407712054 2128.28077892263 382.60670180209 184.275201746511 0.129381857625915 2415500 698.513728009596 -1635.15336291572 2080.05460377346 444.901240857736 194.748619752324 0.131522403597171 2416000 732.305024344081 -1706.95895347677 2180.6793140541 473.720360577335 233.174025630766 0.13371118805286 2416500 661.496334781 -1820.31143387339 1969.82312783061 149.511693957228 67.7173058068088 0.135475477998402 2417000 718.022450088681 -1925.05356856777 2138.14824681461 213.094678246846 197.840472887643 0.141005831710266 2417500 705.804859142892 -1835.10987177806 2101.7663472545 266.656475476434 107.242049337968 0.145534551064402 2418000 732.925129596746 -1893.23653430553 2182.52588160733 289.289347301805 153.580958033676 0.149009087711061 2418500 657.790620721339 -2079.42782320945 1958.78814414886 -120.639679060587 16.428787909609 0.151136494738375 2419000 729.590031238637 -1952.71642209314 2172.59452819845 219.878106105311 176.649719371927 0.153408561487366 2419500 709.046594229879 -1983.88240223838 2111.4196807847 127.537278546319 222.425956397296 0.152447414802113 SHAKE stats (type/ave/delta/count) on step 2420000 Bond: 1 0.957214 1.73959e-07 1000 Angle: 1 104.52 1.76697e-05 500 2420000 714.217248263537 -2041.97118202608 2126.81700555579 84.8458235297103 154.643971847313 0.151265803139896 2420500 703.36530769002 -1905.99603216672 2094.50177960577 188.505747439045 153.959377185983 0.146463470180313 2421000 741.490423622709 -1873.7631817197 2208.03186460662 334.26868288692 77.22551886768 0.140350533251897 2421500 705.46056476657 -1816.04726170581 2100.74109739353 284.693835687722 112.485119415587 0.136388243224378 2422000 683.996677964495 -1819.44741144796 2036.82530767134 217.377896223376 237.01695998255 0.136405482820738 2422500 702.625926805386 -1821.69823215403 2092.30002958805 270.601797434012 44.2058488875795 0.137155468026363 2423000 685.99946053733 -1898.05941435833 2042.78925217799 144.729837819658 148.77176684602 0.139440186049974 2423500 682.440838859367 -1850.23573264715 2032.19228449143 181.956551844275 100.593156282685 0.139926434846641 2424000 668.364602968281 -1814.81647549324 1990.27565766652 175.459182173277 116.228775455538 0.140726957997041 2424500 696.019498698764 -1823.4357077358 2072.62721480052 249.19150706472 93.6430835520803 0.140252868938236 2425000 713.945487643081 -1882.12159008408 2126.00774883393 243.886158749853 79.7555405693633 0.139606365198623 2425500 703.111279365876 -1781.87587351341 2093.74532663436 311.869453120948 53.3775651686551 0.138971247266206 2426000 676.99619622572 -1764.4906698507 2015.97906845588 251.488398605174 286.533606768878 0.141430168930211 2426500 708.149557090425 -1857.59592479598 2108.74845736151 251.152532565533 135.634193283469 0.146861345732975 2427000 713.868991359954 -1923.1606039993 2125.77995596529 202.619351965987 166.71015449662 0.151864701587005 2427500 710.169431066414 -1829.91189632117 2114.76329714822 284.851400827057 66.4083105725489 0.154917835814901 2428000 715.10444859244 -1874.98273303684 2129.45893663689 254.476203600054 131.996367737711 0.157172077545513 2428500 741.204503115317 -1920.57831775265 2207.1804421594 286.602124406749 209.119394418205 0.156310351653199 2429000 737.470289665519 -1897.06832989091 2196.06059216038 298.992262269471 216.602721802554 0.153118847452253 2429500 717.945363476722 -1943.0006208009 2137.91869604751 194.918075246614 58.9315810283191 0.149172762648175 SHAKE stats (type/ave/delta/count) on step 2430000 Bond: 1 0.957203 1.47526e-07 1000 Angle: 1 104.52 1.66165e-05 500 2430000 702.312152200232 -1724.70515806539 2091.36566239407 366.66050432868 154.157816819609 0.147241427283399 2430500 715.390035054584 -1817.07250491127 2130.3093643544 313.236859443129 186.195738526549 0.147058579640056 2431000 732.690322839521 -1791.36709359985 2181.82666717993 390.459573580078 195.271086815706 0.146896931752399 2431500 741.14966924314 -1774.18529707732 2207.01715625149 432.831859174174 209.737116760396 0.146342323390461 2432000 729.195211498519 -1797.32437933968 2171.41882243181 374.094443092138 165.957594569109 0.143718703160669 2432500 725.89419953686 -1820.13400416612 2161.58897249096 341.454968324838 158.073680194428 0.142724756624776 2433000 717.298599834859 -1921.62152012285 2135.99274436344 214.371224240589 185.452633523519 0.143114140307926 2433500 700.146997090429 -1920.39494818423 2084.91820019907 164.523252014838 146.201414944967 0.143448356295926 2434000 682.844157147339 -1885.67651188255 2033.39329748236 147.716785599809 115.582490158124 0.143759431770038 2434500 715.100829692593 -1881.5724611456 2129.44816017111 247.875699025513 181.397300279575 0.144001588111121 2435000 756.207720953508 -1891.25375430341 2251.85746293131 360.603708627902 238.281072554079 0.14699489406689 2435500 713.198148201524 -1941.89218583763 2123.78229959269 181.890113755057 216.386670149765 0.150803635652295 2436000 701.969947098442 -1917.68658891899 2090.34663403589 172.660045116907 248.061226125805 0.155073062269976 2436500 726.141810878769 -2024.54158668021 2162.32631678504 137.784730104826 289.544610056763 0.160792367879892 2437000 713.133267371294 -2022.42262957928 2123.58909555932 101.166465980043 1.68953987681895 0.163264890920276 2437500 693.286493866312 -2018.57839776327 2064.48879309752 45.9103953342524 176.548883078995 0.166708843055755 2438000 689.988351958567 -2022.91470206022 2054.66748968713 31.7527876269137 96.3009605237625 0.16679222313968 2438500 692.399382691186 -2022.2815469596 2061.84712750114 39.5655805415417 112.778409479938 0.167694899472242 2439000 698.558525725376 -1975.8307532204 2080.18800372139 104.35725050099 226.998796131066 0.168468126096776 2439500 683.972826834067 -1967.83872594219 2036.75428307774 68.9155571355484 107.733363723847 0.168975148209215 SHAKE stats (type/ave/delta/count) on step 2440000 Bond: 1 0.957197 2.03496e-07 1000 Angle: 1 104.52 2.14998e-05 500 2440000 699.329322235791 -2074.9168599321 2082.48330410815 7.56644417605503 128.471359622661 0.170440644617929 2440500 718.979157385322 -2170.9736784319 2140.99715777662 -29.976520655272 68.8729401925746 0.172369425496444 2441000 676.492731288068 -2101.91073142672 2014.47983584325 -87.4308955834695 111.64311520202 0.170973349325749 2441500 728.092522760354 -2039.77026209037 2168.13520366474 128.364941574371 133.31515769358 0.17103950843804 2442000 696.861473255872 -2138.35645752466 2075.13447125597 -63.2219862686925 142.904926396962 0.172070115951804 2442500 700.515884149213 -2123.80306294787 2086.01668286895 -37.7863800789223 203.401587882117 0.173369669368636 2443000 738.725675622609 -2033.2119921137 2199.79891717082 166.586925057125 274.860237187869 0.174325623885119 2443500 710.589433325739 -2106.04355312593 2116.01399215689 9.970439030958 195.156347972931 0.175056960279468 2444000 712.706294473035 -2104.81489217706 2122.31764317822 17.5027510011646 2.45444433387118 0.175853284507997 2444500 683.624247224944 -2030.2936522647 2035.71627252524 5.42262026054527 203.892705017481 0.179637874297971 2445000 699.162911337006 -2143.88756311216 2081.98776086791 -61.8998022442556 136.024262078164 0.184142148680305 2445500 736.629986032693 -2202.7320669733 2193.55831143211 -9.17375554118735 302.783041254766 0.19091057903588 2446000 716.543487843477 -2172.4316967726 2133.74414979606 -38.6875469765405 195.441599964766 0.195987103699007 2446500 712.414673515797 -2160.04153251184 2121.44924576477 -38.5922867470645 327.279656582142 0.198622716260104 2447000 714.263952743905 -2222.47076722494 2126.95608352306 -95.5146837018779 447.623519231393 0.200497706771213 2447500 674.009909561221 -2157.66081249318 2007.08641670746 -150.574395785722 194.788671794582 0.202258919032716 2448000 698.166253366427 -2299.57537958336 2079.01988362089 -220.555495962471 65.9690029206985 0.203349172602603 2448500 724.121497586159 -2207.44475173273 2156.31016878845 -51.1345829442794 -57.7109701099375 0.204051411064551 2449000 716.166244632893 -2288.2187022381 2132.62078393301 -155.59791830509 192.451944223345 0.206329158660215 2449500 711.976656632413 -2299.03195876001 2120.14490628184 -178.887052478169 186.061355560902 0.209699185231682 SHAKE stats (type/ave/delta/count) on step 2450000 Bond: 1 0.957193 8.19218e-08 1000 Angle: 1 104.52 7.02229e-06 500 2450000 745.736126837117 -2384.90330506965 2220.67484378263 -164.228461287017 328.065862455766 0.212887764722567 2450500 712.463064582753 -2356.8077093082 2121.59334609891 -235.214363209288 74.0336448480987 0.211317615308567 2451000 701.74720905816 -2225.66195849435 2089.6833581867 -135.978600307659 172.26855825381 0.203272143889276 2451500 687.380317665863 -2113.26004805395 2046.90120891153 -66.35883914242 -2.22827239290844 0.192144653258364 2452000 720.465288323983 -2122.67456090613 2145.42260194016 22.7480410340308 138.520058713425 0.186638705909847 2452500 718.705379146511 -2121.25578225326 2140.18189293183 18.9261106785702 348.712312690716 0.184826676174337 2453000 725.421139279728 -2137.97751978581 2160.18027982502 22.2027600392043 292.853166782918 0.184668131495169 2453500 690.075182601487 -2142.72952903566 2054.92605651454 -87.803472521121 101.023238625182 0.185702651260168 2454000 707.07932714187 -2260.17140751008 2105.56149532723 -154.609912182851 178.953040832935 0.188322696504428 2454500 691.720325820543 -2129.42081365715 2059.82501209615 -69.5958015609936 251.379762499256 0.189392078086578 2455000 679.305864289199 -2181.62807423915 2022.85686554988 -158.771208689263 -10.7916382757816 0.191685109005444 2455500 698.060047859905 -2177.87695545925 2078.70362175812 -99.1733337011287 243.049474491976 0.198182899181632 2456000 700.768163821095 -2210.20568131044 2086.76792865253 -123.437752657914 294.315465908884 0.205476173060562 2456500 716.284072352397 -2180.71714077103 2132.97165476143 -47.7454860096054 349.677852310969 0.208733232809736 2457000 696.145569225327 -2295.7798484895 2073.00263130082 -222.777217188687 154.397476696653 0.213472830589303 2457500 697.921705400832 -2461.96201313491 2078.29166153837 -383.670351596541 302.082073562483 0.21873449049285 2458000 708.002701363657 -2514.59357361712 2108.31114608428 -406.282427532839 40.7095022614686 0.219979354604467 2458500 683.449399194306 -2377.54028173813 2035.19560494707 -342.344676791067 85.8562560417731 0.220136820590309 2459000 696.188232230838 -2283.57182020827 2073.12967444609 -210.442145762182 246.410059742728 0.221659151997164 2459500 716.791848459448 -2467.42825920873 2134.48372530035 -332.944533908378 362.001328588669 0.227676191781979 SHAKE stats (type/ave/delta/count) on step 2460000 Bond: 1 0.957173 4.57879e-07 1000 Angle: 1 104.52 3.34444e-05 500 2460000 699.838004103304 -2482.8824054892 2083.99807184707 -398.884333642128 322.341739083593 0.235364729204225 2460500 716.070377699332 -2543.7408827434 2132.33530857511 -411.405574168293 200.531617551368 0.243380911040509 2461000 713.118903845447 -2505.41905084738 2123.54632343206 -381.872727415319 296.055050717133 0.253295408263588 2461500 692.684064628051 -2507.80484174146 2062.69486169683 -445.109980044635 305.063085915538 0.258473906644513 2462000 702.088127655499 -2516.2691971691 2090.69855555429 -425.570641614809 366.00161616749 0.262790820152946 2462500 719.140614357382 -2414.0397178759 2141.47794906902 -272.561768806884 306.856665751797 0.270338337573811 2463000 718.783774460432 -2570.98841377095 2140.4153407899 -430.573072981051 298.436739522384 0.281935087508806 2463500 707.970421099857 -2499.86901749703 2108.21502097087 -391.653996526164 370.041652451813 0.290096228303481 2464000 698.296380525251 -2519.56785835198 2079.40738007934 -440.160478272633 331.470684926379 0.299172798767087 2464500 701.504265576485 -2672.68910519795 2088.95991398331 -583.729191214641 187.717069564083 0.308586142498638 2465000 714.806580116192 -2720.87102233913 2128.57193517866 -592.299087160472 308.426421249166 0.313856142026207 2465500 689.141303384871 -2765.96166286531 2052.14512367672 -713.816539188587 -289.173366533002 0.317503171251884 2466000 685.577578915889 -2738.46580524809 2041.53296074986 -696.932844498225 -102.937702490153 0.317995460967457 2466500 668.166791344609 -2801.69773612762 1989.68660842955 -812.011127698077 363.946065658869 0.321419112985406 2467000 708.960082231819 -2744.62517766694 2111.16206282727 -633.463114839671 525.369286121775 0.320640312347211 2467500 713.650360680481 -2730.55600830852 2125.1289111352 -605.427097173322 -170.657542617389 0.310432290704698 2468000 712.517018094998 -2609.93972422297 2121.75401044527 -488.185713777701 340.306889423785 0.298304140933683 2468500 689.094273176672 -2551.50094968373 2052.00507574759 -499.495873936142 381.723423722566 0.284986486804248 2469000 735.449256170251 -2555.48922964159 2190.04229952325 -365.446930118341 529.182988475493 0.278279162087031 2469500 724.488354528907 -2547.29076724603 2157.40260611944 -389.888161126588 341.882992112527 0.273849268002019 SHAKE stats (type/ave/delta/count) on step 2470000 Bond: 1 0.957216 2.12693e-07 1000 Angle: 1 104.52 1.13445e-05 500 2470000 720.678116442164 -2492.76986064795 2146.05636773357 -346.713492914379 55.8020111899275 0.26558508832624 2470500 685.455569422995 -2483.84903412977 2041.16963731437 -442.6793968154 349.25292463258 0.263504831585764 2471000 715.171567662229 -2468.29511414391 2129.65880576547 -338.636308378445 441.834222396669 0.262602187583435 2471500 727.350700155594 -2551.381699171 2165.92618262143 -385.455516549566 372.330479655399 0.258834817192726 2472000 695.494666622393 -2455.32454669809 2071.06435449744 -384.260192200648 143.110727506849 0.250778900445684 2472500 703.583941780733 -2375.8499870569 2095.15283459395 -280.697152462953 106.802428617609 0.24693280830483 2473000 718.898721714088 -2490.94003546517 2140.75763408289 -350.182401382278 -1.84052718671205 0.249048793806874 2473500 707.293108293788 -2504.10505365525 2106.19809909236 -397.906954562888 437.804110384569 0.259794581887842 2474000 723.855721997168 -2615.99427777186 2155.51873446828 -460.475543303576 226.243403895613 0.271276179415139 2474500 689.584463582716 -2564.0562780897 2053.46477907185 -510.591499017854 294.070742170123 0.278040817250041 2475000 694.287992712771 -2598.48985134901 2067.47108564628 -531.01876570273 136.068754216769 0.284761339923312 2475500 692.095048392253 -2528.4473593877 2060.94087192706 -467.506487460637 310.193522247723 0.289446629882577 2476000 736.277571628238 -2805.2903862657 2192.50888151395 -612.781504751748 -15.2517069276612 0.289991942068864 2476500 698.156329817481 -2724.55955845769 2078.99033298667 -645.569225471017 225.738239361304 0.294265165524925 2477000 674.197536155631 -2736.76705079016 2007.64513666648 -729.121914123672 246.98512355305 0.302250772956362 2477500 690.86480058289 -2708.08774192042 2057.27740402796 -650.810337892464 176.761426857707 0.305995486140984 2478000 692.839379476621 -2793.12075986232 2063.15736279429 -729.963397068021 763.530248439746 0.308967008770612 2478500 703.736029917284 -2729.79540926699 2095.60572709402 -634.189682172973 -299.042752428725 0.303283438474177 2479000 697.469665572948 -2776.3836193 2076.94556412127 -699.438055178722 272.672813318573 0.301516292575294 2479500 718.106922953443 -2796.52126258813 2138.39979258128 -658.121470006849 57.365072707169 0.298220355947061 SHAKE stats (type/ave/delta/count) on step 2480000 Bond: 1 0.957204 4.69394e-07 1000 Angle: 1 104.52 6.18715e-05 500 2480000 719.347011683066 -2722.11185555034 2142.09256506049 -580.019290489854 488.459018058275 0.295712201856681 2480500 718.840374098491 -2666.23733083438 2140.58388484708 -525.653445987297 86.2172409813677 0.293200117521304 2481000 732.261735227593 -2610.40577334543 2180.55040645725 -429.85536688818 48.3739586056498 0.293117071520432 2481500 749.860469501836 -2634.66990300463 2232.9564319652 -401.713471039428 196.224546495971 0.293534156695358 2482000 692.721018444746 -2595.63134401605 2062.80490385271 -532.826440163345 500.465855894694 0.29136579637803 2482500 713.429410301989 -2507.91968429445 2124.47095863755 -383.448725656902 210.088887872757 0.277747013180182 2483000 705.504348488709 -2530.29255941195 2100.87147784155 -429.421081570399 225.912529968674 0.262687708371967 2483500 703.89193361913 -2412.34398667467 2096.06998169599 -316.274004978682 262.739675307434 0.25343982092439 2484000 686.328613707177 -2371.76958868939 2043.76941411158 -328.000174577806 135.787431768409 0.246518508966011 2484500 688.608463514811 -2421.41156325239 2050.55841753145 -370.853145720942 114.552678778643 0.24008876636646 2485000 695.085289278043 -2306.28631258814 2069.84529867126 -236.44101391688 167.404506116732 0.233818560730316 2485500 701.505273010742 -2293.91342871261 2088.9629139505 -204.950514762111 -25.2443834255232 0.231236379649934 2486000 697.134826473848 -2335.73252838476 2075.9484704613 -259.784057923465 199.240138817683 0.232909217694879 2486500 672.97223670134 -2277.86191388971 2003.9964041238 -273.86550976591 50.7318948760872 0.230213797949698 2487000 706.129197422603 -2358.23881984397 2102.73217126745 -255.506648576514 31.847360808123 0.226734190700743 2487500 676.784274025701 -2258.66124197225 2015.34800033206 -243.313241640187 81.1994704845849 0.221170917693191 2488000 678.838247936245 -2267.02947942373 2021.46438390098 -245.565095522755 214.40864895491 0.218677712229062 2488500 715.101207945361 -2253.91857450288 2129.44928654326 -124.46928795962 312.083138267721 0.213666942026446 2489000 717.728232760662 -2178.00324901741 2137.27211785234 -40.7311311650751 174.622079405679 0.20280266554046 2489500 729.082121708396 -2138.67590608483 2171.08206034805 32.4061542632189 148.816871189322 0.195791051114526 SHAKE stats (type/ave/delta/count) on step 2490000 Bond: 1 0.957205 1.88489e-07 1000 Angle: 1 104.52 1.30247e-05 500 2490000 719.193397372394 -2154.62757756874 2141.63512787449 -12.9924496942463 155.525412033751 0.192776082785077 2490500 710.622125375345 -2129.55306176883 2116.11134349812 -13.4417182707175 77.9514473413932 0.190170423516691 2491000 707.17295735595 -2069.91318720026 2105.84031011646 35.9271229162005 263.868009614232 0.185786828970254 2491500 698.385513803788 -2089.14420757099 2079.67280376242 -9.47140380856081 296.986617078437 0.178988068777102 2492000 699.71865417852 -2114.68632898122 2083.64266815126 -31.0436608299578 122.676974428156 0.173291749202731 2492500 697.394617020507 -2084.07223013548 2076.7220823474 -7.35014778807727 23.3053569835189 0.169555759186591 2493000 682.183039873692 -2002.84692724619 2031.42460313386 28.57767588767 194.376579194197 0.167534781540193 2493500 719.259536281999 -1914.85451240122 2141.83207825341 226.97756585219 250.614233236401 0.163413428106248 2494000 713.124156637356 -1947.98569572537 2123.5619653494 175.576269624037 46.5594908875769 0.159372972944536 2494500 728.671113876052 -2010.52167711548 2169.85814920704 159.336472091564 228.497110523796 0.159018286700413 2495000 707.646819803008 -2012.26248191459 2107.25139156703 94.9889096524398 226.457425382578 0.159876928094619 2495500 702.700713318293 -1987.07013643398 2092.52273105293 105.45259461895 141.398199800853 0.162122280449294 2496000 706.488666779347 -2022.22364373712 2103.80260962883 81.5789658917065 168.037500445872 0.169040948038882 2496500 748.810130218595 -2166.75476909472 2229.8287009357 63.073931840981 145.05101651234 0.178833543641589 2497000 691.187364907992 -2201.49729034449 2058.23794550701 -143.259344837484 149.264541757924 0.181119636217662 2497500 672.895734465194 -2179.71993916093 2003.76859352809 -175.951345632847 283.972465000842 0.180946584614402 2498000 719.643386110335 -2160.44355791252 2142.97511749598 -17.4684404165359 310.336327632463 0.179166122564982 2498500 756.771849922064 -2148.8530684548 2253.53734266897 104.684274214172 91.2417965410221 0.174643221037163 2499000 708.295916119584 -2010.18237112709 2109.18428955807 99.001918430979 327.261564584466 0.169348464208817 2499500 727.211693825566 -2035.73896377307 2165.51224550734 129.773281734262 101.621583981875 0.165869130247229 SHAKE stats (type/ave/delta/count) on step 2500000 Bond: 1 0.957191 5.31894e-07 1000 Angle: 1 104.52 2.29503e-05 500 2500000 737.224829850418 -2073.09302719429 2195.32965474574 122.236627551453 54.176095731989 0.166974636554355 2500000 737.22483 -2073.093 2195.3297 122.23663 54.176096 0.16697464 15.351197 14.66428 15.260674 2500500 727.776232203737 -1978.80791177994 2167.19334439693 188.385432616994 176.795008507265 0.168143474381446 2501000 719.788876667849 -1979.81708542258 2143.40836353228 163.591278109709 186.454697006075 0.169100775870885 2501500 725.01539590248 -2075.54347458074 2158.97204533233 83.4285707515878 207.818619434035 0.169785996468345 2502000 713.058261845266 -2049.51150348031 2123.36574191076 73.8542384304474 183.324804008432 0.168846284154811 2502500 758.676882812219 -2100.17197815462 2259.21020531235 159.038227157726 236.420367935847 0.169317345058015 2503000 693.966567461396 -2234.11803674074 2066.51393613428 -167.604100606456 307.106783923527 0.171585812018045 2503500 701.77155316745 -2192.22729576142 2089.75585078716 -102.471444974261 77.6278508567494 0.171637476100241 2504000 676.847142354257 -2129.62439995365 2015.53521147911 -114.089188474547 276.356775577578 0.171058063948821 2504500 705.758410235748 -2062.08399578583 2101.62803034064 39.5440345548104 189.17046989722 0.170391626822661 2505000 722.018757248555 -2073.02417842217 2150.04856712711 77.0243887049432 131.603554197489 0.167909210244727 2505500 711.071098374035 -1986.34852460176 2117.44830842156 131.099783819804 224.58084436218 0.161665503581761 2506000 710.809685998775 -1894.17257695164 2116.66986700683 222.497290055189 22.5348054727752 0.153880004027578 2506500 709.365044899396 -1956.16196380484 2112.36797249987 156.206008695023 191.794038008476 0.151450286196548 2507000 676.808559255457 -1859.76322919163 2015.42031759933 155.6570884077 90.0601494770493 0.148884582809566 2507500 722.668332662711 -1871.20746911116 2151.98289178893 280.775422677772 71.1201935565249 0.149325811748592 2508000 727.298663212622 -1888.30014238317 2165.77122549109 277.471083107926 332.572613446813 0.15175344372785 2508500 714.247431563009 -1836.91306877751 2126.90688626751 289.993817490004 215.793881457869 0.152839147038629 2509000 731.953625755317 -1873.23413808581 2179.6329090616 306.398770975798 48.650446688762 0.153785944122356 2509500 730.152095610767 -1913.69611330108 2174.26825992051 260.572146619425 132.628024594807 0.154648335068913 SHAKE stats (type/ave/delta/count) on step 2510000 Bond: 1 0.957189 1.08459e-07 1000 Angle: 1 104.52 8.55913e-06 500 2510000 712.330648956845 -1835.83904627568 2121.19903497625 285.359988700573 189.500429351534 0.15555859932737 2510500 709.048713732928 -1983.73100940506 2111.42599230285 127.694982897787 120.569043173009 0.159488135828903 2511000 710.801678600048 -1976.03991100005 2116.64602234077 140.606111340715 70.146894378314 0.164980372883006 2511500 692.654646179199 -1952.80026692423 2062.60725857964 109.806991655415 -4.70867944718811 0.169288528537101 2512000 697.691851803908 -1865.71206711041 2077.60719677654 211.895129666126 163.665618713763 0.1737170590505 2512500 712.297407993701 -1930.19902203318 2121.10004906424 190.901027031057 250.964644885346 0.176062514755548 2513000 698.479512438717 -1954.50995671938 2079.95271564603 125.442758926649 246.264661417247 0.176962479984141 2513500 683.397182692464 -1988.83226170557 2035.04011312107 46.2078514155023 92.5662398031195 0.179091422747648 2514000 676.969372267379 -1962.8426363637 2015.8991912884 53.0565549247005 137.625508258741 0.180502222062183 2514500 678.414581572864 -2024.0972074641 2020.20277781612 -3.89442964798377 50.6285254675872 0.1789106130202 2515000 682.431896511395 -2038.02623949345 2032.16565570616 -5.8605837872899 45.2130078723542 0.181260874773516 2515500 720.878779127633 -2219.26498074064 2146.65390694572 -72.6110737949189 355.822431306696 0.188411976957995 2516000 693.554010859084 -2283.68606848341 2065.28541302078 -218.40065546263 102.408694709371 0.195816687865017 2516500 683.302684008029 -2243.18750280707 2034.75871217542 -208.428790631649 148.875491872765 0.201385548812321 2517000 694.677872675524 -2350.67085274186 2068.63208159944 -282.03877114242 202.98024054593 0.20520050330905 2517500 696.57589872318 -2379.42131658597 2074.28407906234 -305.137237523633 57.5602918145874 0.20716623451804 2518000 703.114984587453 -2376.62532820145 2093.75636015151 -282.868968049941 16.1067721193768 0.210007499830446 2518500 693.433277045176 -2455.51403621905 2064.92588833948 -390.588147879575 135.728094236454 0.216543458808177 2519000 756.451347204922 -2370.4375089199 2252.58294030639 -117.854568613515 200.395456272299 0.217667903967218 2519500 716.964084683779 -2303.86175422887 2134.99661536534 -168.865138863527 326.299618959823 0.213017050166714 SHAKE stats (type/ave/delta/count) on step 2520000 Bond: 1 0.957205 1.18349e-07 1000 Angle: 1 104.52 8.19407e-06 500 2520000 718.258975734265 -2332.0817438033 2138.85257979803 -193.229164005267 265.305348665938 0.210921021422694 2520500 705.715900848412 -2218.33508653082 2101.50144464406 -116.83364188676 293.052812382016 0.209716417781108 2521000 679.124918196987 -2331.96417160325 2022.31803898564 -309.64613261761 37.2639883917645 0.20919503930332 2521500 683.05262212343 -2356.13248563964 2034.01407058367 -322.118415055972 -106.922316404061 0.210737294936816 2522000 714.107411933956 -2392.76384083136 2126.48993172195 -266.273909109404 39.9922420829749 0.217320798790659 2522500 730.010776128406 -2507.56299971261 2173.84743463376 -333.715565078849 133.271819819509 0.226544296243273 2523000 687.859564686325 -2382.51268103014 2048.32832470222 -334.184356327927 127.201534918922 0.228934938700623 2523500 724.601420226254 -2375.5158057007 2157.73929645904 -217.776509241663 104.823295599042 0.228222691703556 2524000 733.452630810258 -2346.84335524919 2184.09669014504 -162.746665104152 144.604830710543 0.226637736099988 2524500 720.706449008415 -2353.61138016534 2146.14073727779 -207.47064288755 290.564739460269 0.225119871950429 2525000 718.281275273454 -2356.76027952277 2138.91898401787 -217.841295504907 184.440832779818 0.22449349726006 2525500 677.893389140056 -2329.08200161395 2018.65075575006 -310.431245863885 48.5601745221293 0.223605902859834 2526000 714.971913956865 -2310.3934046661 2129.06427112377 -181.329133542334 325.136046078175 0.228595700863013 2526500 703.339585417926 -2303.936965858 2094.42518307181 -209.511782786185 106.462171491745 0.232531089624564 2527000 693.957815931309 -2198.22965546497 2066.48787557209 -131.741779892874 7.32214961850744 0.23686658528462 2527500 714.36331410121 -2401.17923126886 2127.25196467817 -273.927266590693 234.939520349804 0.247234407022378 2528000 686.673609423427 -2268.23935697255 2044.79675244309 -223.442604529468 197.258950698789 0.250920444580112 2528500 693.08481697916 -2312.49155804951 2063.88823376594 -248.603324283571 109.76275575075 0.252954769247901 2529000 699.826933314309 -2343.0155656867 2083.96510492789 -259.050460758812 -48.9169306875137 0.252558990475596 2529500 689.851295808274 -2318.2883737487 2054.25935987528 -264.029013873423 79.6592654335478 0.254121074453762 SHAKE stats (type/ave/delta/count) on step 2530000 Bond: 1 0.957198 5.99597e-08 1000 Angle: 1 104.52 3.57851e-06 500 2530000 682.102336012653 -2341.00815006935 2031.18428081668 -309.82386925267 231.424408893033 0.255419268779321 2530500 699.652389560358 -2405.02873207175 2083.44534343372 -321.583388638024 127.409111334589 0.255765669923274 2531000 657.565691292727 -2335.69475881121 1958.11834271942 -377.57641609179 45.3482820413178 0.254851597619589 2531500 682.499144017459 -2408.92712255273 2032.36590729603 -376.561215256692 249.394297942316 0.259747494761099 2532000 685.598672815587 -2440.63685788857 2041.59577478117 -399.041083107405 214.929599256403 0.266528857556414 2532500 706.395212106154 -2581.9718466174 2103.52431757039 -478.447529047013 140.644209469358 0.271276542576645 2533000 702.785331837281 -2630.48719020891 2092.77471055302 -537.712479655894 120.586579269242 0.274756006635576 2533500 685.347793310082 -2557.62845445219 2040.84869845397 -516.77975599822 204.749581514126 0.278204769312679 2534000 669.133664957122 -2584.84307468178 1992.56579294422 -592.277281737552 146.722122591385 0.283922688402465 2534500 686.390324258662 -2712.75851925474 2043.95317759621 -668.805341658535 215.687627682266 0.288510258464406 2535000 706.533027409967 -2593.39619741758 2103.93470801179 -489.461489405784 229.795081763521 0.285377744105517 2535500 698.155424992353 -2568.73000709979 2078.98763857195 -489.742368527842 99.645423281193 0.280179869834002 2536000 722.294650213654 -2618.458129045 2150.87012926568 -467.587999779325 271.025549803706 0.276122570545409 2536500 721.183050693004 -2549.960032061 2147.55997570997 -402.400056351034 216.498351745904 0.26843235463736 2537000 702.176610005611 -2446.78533599437 2090.96204088368 -355.823295110693 275.936188238219 0.261539899913579 2537500 720.788950839745 -2494.29484808972 2146.38641364348 -347.908434446241 306.098885807149 0.25674744484346 2538000 712.832962270534 -2494.46723075603 2122.69483824937 -371.77239250666 149.840656089707 0.254074227636534 2538500 714.982370186481 -2438.85974332215 2129.09540799006 -309.764335332094 168.2190282446 0.254971725331473 2539000 712.796694122999 -2546.74321459558 2122.58683789916 -424.15637669642 252.145347193366 0.25614232867471 2539500 726.987281059668 -2625.06159987416 2164.84398261123 -460.217617262935 329.07741830526 0.25928993580929 SHAKE stats (type/ave/delta/count) on step 2540000 Bond: 1 0.957184 8.56844e-07 1000 Angle: 1 104.52 0.000118596 500 2540000 723.345596653162 -2641.58562676483 2153.99966830286 -487.585958461964 120.410533795426 0.261515197484816 2540500 716.980709775413 -2589.78196472878 2135.04612204933 -454.735842679453 235.210594815286 0.266145887455464 2541000 703.360579805705 -2546.28069174897 2094.48770077361 -451.792990975352 -21.6814097562518 0.267908793083862 2541500 706.528957661685 -2619.83193295808 2103.92258899636 -515.909343961723 232.851674708999 0.27499288672982 2542000 715.50040993816 -2590.09190187481 2130.63804191006 -459.453859964747 29.2928110685301 0.280022110586258 2542500 711.544515317844 -2653.73071819816 2118.85806323953 -534.872654958634 214.473719176566 0.28908830649198 2543000 735.893147343514 -2548.22970968189 2191.36413163835 -356.865578043537 337.89881339205 0.298863521132957 2543500 735.315430723974 -2625.41258133407 2189.64379019628 -435.768791137793 336.505754167463 0.30466816359011 2544000 699.137216145983 -2510.00493416003 2081.91124497675 -428.093689183279 408.213327969926 0.303147990523666 2544500 695.822920150621 -2729.2444591252 2072.04183745191 -657.202621673285 406.435943681795 0.303926810812868 2545000 711.625072655911 -2511.85468027229 2119.09794923631 -392.756731035979 300.878100943553 0.302678966358989 2545500 710.081094849241 -2574.38660960313 2114.50024697778 -459.886362625347 220.403463502817 0.302897044755272 2546000 683.974759341968 -2698.51795193659 2036.76003775628 -661.757914180317 433.090552316079 0.299392793539223 2546500 699.692877582831 -2601.64714798409 2083.56590985091 -518.081238133181 102.508617975704 0.296637800745814 2547000 715.408064411488 -2636.05679300672 2130.36305270056 -505.693740306157 360.056377077135 0.295580613917115 2547500 682.64523497219 -2560.56143932847 2032.80094121273 -527.760498115744 86.7059350759782 0.287932279632567 2548000 711.205827719478 -2489.75267544453 2117.8495094059 -371.903166038625 150.594231724413 0.280038717386876 2548500 699.194799289901 -2425.48852968313 2082.08271774644 -343.405811936689 204.109312538824 0.26997946058877 2549000 689.912368107892 -2403.77016978915 2054.44122275483 -349.328947034317 -136.724081103191 0.259583380262696 2549500 683.534948883076 -2373.13547318536 2035.45035731175 -337.685115873613 213.924697290216 0.256816648663581 SHAKE stats (type/ave/delta/count) on step 2550000 Bond: 1 0.957195 4.32399e-07 1000 Angle: 1 104.52 4.75219e-05 500 2550000 749.210170500344 -2426.59631676356 2231.01995258385 -195.576364179707 101.429652326274 0.254957238595347 2550500 708.038203796577 -2387.79077981695 2108.41686626713 -279.373913549829 139.71895202104 0.254811973701788 2551000 695.283830093287 -2285.79235729914 2070.43651931622 -215.355837982924 232.381999511743 0.254567855784293 2551500 709.103675007994 -2355.41912921477 2111.58965759481 -243.829471619967 301.007368844417 0.254510646744595 2552000 673.139384768056 -2339.42776186569 2004.49414252427 -334.933619341414 118.916529895679 0.250242166143588 2552500 694.61151074189 -2341.22566769493 2068.43446709304 -272.791200601883 82.6566383277942 0.249377379478765 2553000 674.696109457796 -2293.17782679088 2009.12980282393 -284.048023966952 181.331665130344 0.247031152091322 2553500 742.603419577378 -2270.73866050273 2211.34617650438 -59.3924839983524 553.99342796226 0.245687592084874 2554000 701.709527652688 -2301.32981982757 2089.57114939568 -211.758670431896 242.190053009061 0.233680846456725 2554500 708.156528298247 -2292.79904425726 2108.769216428 -184.029827829263 187.139690693192 0.220862383416316 2555000 707.152894337999 -2146.68470336257 2105.78056587497 -40.9041374876001 89.831077706231 0.213409228075812 2555500 681.79130341907 -2085.26098107337 2030.25807886493 -55.00290220844 166.540981484393 0.209115387342049 2556000 699.717106665288 -2069.38987501755 2083.63805992111 14.2481849035585 119.710081628729 0.207890162871491 2556500 697.182865444388 -2045.75030453662 2076.09152231242 30.3412177757991 -25.1076307166108 0.208189646027734 2557000 698.447753771045 -2036.66605923573 2079.85814375681 43.1920845210852 256.191194531851 0.21247725248908 2557500 714.592969367244 -2084.00793280193 2127.93583884447 43.9279060425374 254.977445445466 0.219872536800727 2558000 723.946557139836 -2179.99555069191 2155.78922601214 -24.2063246797707 204.573176885155 0.227840641031183 2558500 712.569888709093 -2207.61531142105 2121.91145010585 -85.7038613151935 137.431506880639 0.229810657954296 2559000 713.213658514411 -2190.13614650621 2123.82848665593 -66.3076598502803 155.549801008609 0.235207163876579 2559500 724.989514897846 -2253.04115676729 2158.89497611997 -94.1461806473221 137.636050294838 0.238555262162352 SHAKE stats (type/ave/delta/count) on step 2560000 Bond: 1 0.95718 5.51283e-07 1000 Angle: 1 104.52 5.56333e-05 500 2560000 695.627355437666 -2306.78579935158 2071.45947913137 -235.326320220205 -11.6557860282318 0.243671985689403 2560500 727.891616690313 -2308.80979544014 2167.53693969489 -141.272855745246 119.423404660152 0.250458305271998 2561000 724.513050811811 -2370.20457174403 2157.47614743279 -212.728424311244 286.17333888944 0.258766784844218 2561500 685.270225344028 -2485.84009218886 2040.61771429657 -445.222377892289 -109.79780759524 0.266153245431532 2562000 696.64216818508 -2525.10847115051 2074.4814182037 -450.627052946814 66.2434195937822 0.276033202780397 2562500 672.178093356358 -2614.96752280782 2001.6315808504 -613.335941957417 161.165357465274 0.281590634394351 2563000 710.292366120074 -2593.26439019351 2115.12937674563 -478.135013447881 240.904708984101 0.286212860849346 2563500 708.953236912365 -2600.0300262839 2111.14167863484 -488.888347649061 345.785386663697 0.288214185839119 2564000 696.997216730385 -2547.08272197813 2075.53869214351 -471.544029834621 222.596744347109 0.28563355691053 2564500 688.982889325228 -2621.84350065222 2051.6733936579 -570.17010699432 -161.34739206731 0.278608778930594 2565000 669.153929391457 -2494.68895943314 1992.62613696932 -502.062822463818 -64.3731301625241 0.27632402491851 2565500 691.048830372629 -2567.53485384836 2057.82541331686 -509.709440531497 297.848973248635 0.277563984945753 2566000 702.835172835265 -2582.79684617808 2092.92312853416 -489.873717643914 63.6733317113553 0.278770329105722 2566500 696.791732778419 -2700.91523655965 2074.926796023 -625.988440536649 92.9019005123285 0.286136138156591 2567000 705.177214842537 -2652.07398298948 2099.89732970461 -552.176653284872 3.40571886462603 0.293779128622327 2567500 709.520176385376 -2696.91686091065 2112.82992757485 -584.086933335795 260.199499449961 0.300185709565044 2568000 728.46174207993 -2837.75263215696 2169.23467575053 -668.517956406428 297.18554385694 0.309720362840329 2568500 707.189624799645 -2758.524414819 2105.88994291765 -652.63447190135 -145.915534334097 0.317371689000795 2569000 700.757147211056 -2750.27146672926 2086.73512306903 -663.536343660232 189.668530340036 0.327245048072191 2569500 724.617416279374 -2911.87635212113 2157.78692997374 -754.089422147388 -334.123528666707 0.333286016150804 SHAKE stats (type/ave/delta/count) on step 2570000 Bond: 1 0.957186 5.57363e-07 1000 Angle: 1 104.52 4.24749e-05 500 2570000 677.159106973784 -2818.54961814197 2016.46418884496 -802.085429297009 146.34864373277 0.337916315067811 2570500 671.127604459331 -2781.77256875623 1998.50340429659 -783.269164459632 -62.1194889393659 0.345402071936714 2571000 695.582278778489 -2868.61814630865 2071.32524853764 -797.292897771018 356.070859360907 0.357692355112227 2571500 693.168947667797 -2851.32496702905 2064.13876059054 -787.186206438508 -108.988637404083 0.360831048565344 2572000 665.770405441717 -2900.34016265652 1982.55058041771 -917.789582238807 57.8863817738204 0.360765603465467 2572500 674.949140686732 -2920.40679463148 2009.88328661608 -910.523508015408 58.0982842085819 0.356732270020727 2573000 690.062791353386 -2873.98048081713 2054.88915749363 -819.091323323504 -70.208715831737 0.35330857714173 2573500 701.436274551997 -2898.9598996892 2088.75744832253 -810.202451366671 -51.9515064935272 0.35863913575304 2574000 720.933899432213 -2951.34354462207 2146.81804580042 -804.525498821652 111.782248994885 0.370847101996024 2574500 707.103201504476 -2931.92244050936 2105.63258910229 -826.289851407078 283.349727459719 0.370985541435635 2575000 698.107924888732 -2861.02624639101 2078.84619137448 -782.180055016527 209.178787200575 0.364386756811252 2575500 724.884017912267 -2827.20725597305 2158.58082411159 -668.626431861464 -129.902503984991 0.355829805680395 2576000 673.435606958012 -2750.25459331724 2005.37624162304 -744.8783516942 44.5400866045103 0.346996998578698 2576500 691.041125597922 -2701.18948648378 2057.80246981345 -643.387016670329 -53.9911406680492 0.332921051534975 2577000 691.751659426329 -2718.25248143098 2059.91831822366 -658.334163207324 -9.58198480826951 0.31983568484497 2577500 723.281564615888 -2597.63262424861 2153.80899182998 -443.823632418634 319.774601978334 0.311964423640132 2578000 716.362314752078 -2578.39835217949 2133.204647267 -445.193704912492 61.0561619746534 0.306141722338419 2578500 712.641821984816 -2583.10050942698 2122.12565511763 -460.974854309351 -115.108645042492 0.301117975280811 2579000 717.559281753758 -2605.19206970539 2136.76901060386 -468.423059101527 151.318827651958 0.29839429329033 2579500 692.077060631236 -2569.44733255629 2060.88730744634 -508.560025109949 399.178556558837 0.299461490646875 SHAKE stats (type/ave/delta/count) on step 2580000 Bond: 1 0.957194 3.14984e-07 1000 Angle: 1 104.52 3.35488e-05 500 2580000 686.166818555781 -2607.13600407648 2043.28761577887 -563.848388297615 210.00611147537 0.30103330658672 2580500 686.574261055318 -2578.7342892449 2044.50090996759 -534.233379277311 177.06567633929 0.303851206920885 2581000 699.72345637607 -2584.26886380978 2083.65696827554 -500.611895534244 228.522976879669 0.307587367994861 2581500 731.623823172387 -2748.4259663677 2178.65081328674 -569.775153080959 285.80902082121 0.314192672936852 2582000 700.564570574571 -2710.21793729373 2086.16166272997 -624.056274563759 455.97310440915 0.317933731667093 2582500 691.369319947687 -2721.01481192758 2058.77977654457 -662.235035383008 250.352412752651 0.319230883563307 2583000 690.315050816776 -2678.89350078467 2055.64034309977 -623.253157684901 -15.7132150623255 0.32034526437184 2583500 671.354135628062 -2605.72926603466 1999.1779754346 -606.551290600057 288.110216154415 0.321875548395047 2584000 693.371302026483 -2679.61948669083 2064.74133731666 -614.878149374169 292.897304920222 0.323377980846069 2584500 690.985822875017 -2601.94074662703 2057.63778774814 -544.30295887889 209.790584842912 0.327305501361216 2585000 736.85772338929 -2659.16079337239 2194.23647439162 -464.924318980778 99.0191017932772 0.33672642863586 2585500 733.213766987497 -2775.90299342178 2183.38539446925 -592.517598952529 80.9065388074269 0.349184863802659 2586000 719.284407189371 -2815.00161875723 2141.90613956861 -673.095479188622 50.5519263667707 0.359894953500849 2586500 714.307435352344 -2806.54861828651 2127.0855673059 -679.46305098061 194.184408022167 0.364787801755617 2587000 705.541394679885 -2866.02972039017 2100.98179507287 -765.047925317307 100.682278984303 0.367952810949549 2587500 681.425708977759 -2760.11298503089 2029.16940104763 -730.943583983263 267.409068873461 0.366359018862463 2588000 736.088267157003 -2847.65793899319 2191.94516512425 -655.712773868944 417.089796301117 0.362579930313301 2588500 732.201197640675 -2790.56466109269 2180.37013586081 -610.194525231881 40.7024472928673 0.352298291862721 2589000 670.479482167388 -2732.65223925062 1996.57340678458 -736.078832466041 253.541241197381 0.345165013313736 2589500 714.871206888688 -2825.99440518329 2128.76438267148 -697.230022511805 -145.536555230433 0.346421240062977 SHAKE stats (type/ave/delta/count) on step 2590000 Bond: 1 0.957189 5.47648e-07 1000 Angle: 1 104.52 5.4851e-05 500 2590000 742.729340526957 -2805.43199791552 2211.72114758995 -593.710850325567 68.2804093064076 0.35302712914536 2590500 724.149303829348 -2792.93544579034 2156.39297103247 -636.54247475787 627.995883288636 0.361470491838977 2591000 707.271845561763 -2815.61786005996 2106.13478230722 -709.48307775274 164.558696166828 0.364206218894589 2591500 734.067218175798 -2923.8429951595 2185.92682637265 -737.91616878685 188.226952689979 0.372309181594848 2592000 724.00911982908 -2900.01831796146 2155.9755270175 -744.042790943964 48.2469382645172 0.375871714109198 2592500 715.482950474935 -2976.4216230461 2130.58605060996 -845.835572436144 48.0070408267736 0.372542617703456 2593000 702.741084262882 -2823.46472561146 2092.64294883218 -730.821776779286 74.5839281299841 0.366358994114743 2593500 702.430043446226 -2795.46177974169 2091.71672239352 -703.745057348173 319.864022719223 0.361207588602788 2594000 657.504013208849 -2758.94906869672 1957.93467591778 -801.014392778937 -252.859160456169 0.353664943974224 2594500 719.352648005332 -2754.07201327885 2142.10934906574 -611.962664213111 -164.220916161712 0.352063242001905 2595000 719.005447074723 -2767.3686680711 2141.07544398243 -626.293224088664 56.4902625963354 0.351911052554342 2595500 696.204550384284 -2729.87155229817 2073.17826712056 -656.693285177611 48.3303795497239 0.34931575969191 2596000 670.913727177347 -2840.78090629019 1997.86651427254 -842.914392017653 150.260037611867 0.353401282665035 2596500 729.864705156064 -2807.46789758407 2173.41246022121 -634.055437362853 48.903647705211 0.356936286445887 2597000 722.114041006165 -2732.8081805219 2150.33230588661 -582.475874635294 353.926481058634 0.361736977559064 2597500 726.56108518487 -2735.28249656592 2163.57484407331 -571.707652492617 632.787742206333 0.371727560782944 2598000 698.553316231872 -2879.63845458065 2080.17249073931 -799.465963841343 352.569767275595 0.377663207354467 2598500 703.553517817148 -2921.67377814378 2095.06223722559 -826.611540918189 285.907188186994 0.383545580051526 2599000 736.256541702351 -2899.61140769147 2192.44625798573 -707.165149705748 431.658100358382 0.395981214766697 2599500 708.322247919417 -2950.85682436244 2109.26270116155 -841.594123200888 197.994620033156 0.403168518619469 SHAKE stats (type/ave/delta/count) on step 2600000 Bond: 1 0.957194 3.41151e-07 1000 Angle: 1 104.52 2.91481e-05 500 2600000 713.794884832736 -2995.9925061864 2125.55927938166 -870.433226804733 372.797784331742 0.402848297608929 2600000 713.79488 -2995.9925 2125.5593 -870.43323 372.79778 0.4028483 15.26185 14.749689 15.194357 2600500 698.531424239714 -2952.12914753343 2080.10730012494 -872.02184740849 342.912315992008 0.405335731105754 2601000 733.048249479574 -2987.84188799914 2182.89251159444 -804.949376404706 140.985239272325 0.406588732659767 2601500 709.103068049522 -2908.67258106688 2111.58785017612 -797.08473089076 365.351720971055 0.398470480559455 2602000 700.44529587876 -2828.06485454852 2085.8064830532 -742.258371495316 -175.106868314542 0.38172800113826 2602500 712.555166136708 -2854.92490246656 2121.86760879932 -733.057293667237 -55.2323705374845 0.372584475290263 2603000 693.971409039858 -2777.7445137299 2066.52835352819 -711.216160201708 131.406561252572 0.363584089498617 2603500 688.958849398012 -2800.15457519979 2051.60180685971 -748.552768340084 30.0961105764031 0.362838392476582 2604000 681.5896584771 -2958.74256739554 2029.65761466064 -929.084952734893 380.909270381726 0.369414335982618 2604500 692.24064532659 -2960.52731446559 2061.37443473538 -899.152879730217 23.728747873742 0.372122758012425 2605000 652.814691014444 -2902.61905419824 1943.97067517174 -958.648379026507 47.9921219005061 0.373400920409913 2605500 665.910561341734 -2954.68043676461 1982.96794075493 -971.712496009678 -173.557534694512 0.385654125717268 2606000 704.040906080673 -3115.60740960317 2096.51359624792 -1019.09381335525 49.9612320571531 0.406022520715104 2606500 726.849979441804 -3172.96989080192 2164.43512183886 -1008.53476896306 114.98359147671 0.417441088690812 2607000 703.81352910348 -3164.64162436766 2095.83650643674 -1068.80511793091 -149.920213805531 0.422742095899603 2607500 677.179045691094 -2997.6639926692 2016.52356294038 -981.140429728825 121.945984859841 0.419436880441292 2608000 665.567804781645 -3053.38550210065 1981.94727024812 -1071.43823185253 -266.191005597196 0.418618143780973 2608500 698.158133721842 -3108.34760204056 2078.99570470582 -1029.35189733474 286.634780504494 0.425608027031488 2609000 755.52732911806 -3055.68934479447 2249.83137222909 -805.857972565381 726.659825502767 0.431810727045204 2609500 715.645079002591 -3065.55936265648 2131.06884168024 -934.490520976236 153.009097400902 0.430420971961792 SHAKE stats (type/ave/delta/count) on step 2610000 Bond: 1 0.957209 2.91121e-07 1000 Angle: 1 104.52 2.3959e-05 500 2610000 716.039340242657 -3067.73371986148 2132.24288432909 -935.490835532395 46.7790444842193 0.423356612703283 2610500 716.816709389003 -3014.08567779173 2134.55775690332 -879.527920888413 661.779420149909 0.417946682779252 2611000 700.896305378449 -2981.70543665503 2087.14951232887 -894.55592432616 317.639828608691 0.40597222113513 2611500 695.346586550415 -2880.24634009946 2070.62339732925 -809.622942770211 330.257461976293 0.400907557072063 2612000 701.548006024781 -2852.2727633366 2089.09016556921 -763.18259776739 625.739940179662 0.403787401598982 2612500 718.147264619407 -3100.40432433179 2138.51992317378 -961.884401158012 442.547809132648 0.411516596337533 2613000 705.331005501684 -2999.73780352761 2100.35529202625 -899.382511501356 371.268090983497 0.41992788140539 2613500 712.389892150554 -3123.35205422708 2121.37545109075 -1001.97660313633 8.91907610380974 0.427789337660474 2614000 703.768132538966 -3112.77037689511 2095.70132321954 -1017.06905367557 91.4228976293057 0.433891372112369 2614500 680.405694475561 -3168.06904876573 2026.13197203781 -1141.93707672792 251.363702596379 0.435701305860457 2615000 700.833260881716 -3042.52178857408 2086.96177658308 -955.560011990997 4.79027112219624 0.439984861896471 2615500 667.248463249117 -3160.29900873511 1986.95198417492 -1173.34702456018 187.746710575925 0.45711984932365 2616000 704.741783585633 -3242.44929065965 2098.60068977581 -1143.84860088384 -16.4582797048056 0.467366220647614 2616500 708.069194338948 -3190.98869846105 2108.50915081036 -1082.47954765069 591.635460924953 0.474713414200483 2617000 696.878111416315 -3174.85887118687 2075.18401685664 -1099.67485433024 265.434174671456 0.476625970935721 2617500 683.762369524174 -3207.03190668021 2036.12757714658 -1170.90432953363 -32.9965155161628 0.47948539089282 2618000 722.358829053142 -3133.78163994891 2151.06124289049 -982.720397058419 369.680774450142 0.492175374044356 2618500 666.794825652652 -3196.0457910298 1985.60112887583 -1210.44466215397 781.982908361795 0.507610604034348 2619000 712.147600664554 -3398.41658994074 2120.65394841914 -1277.76264152159 47.3425013440561 0.524272841124584 2619500 679.92067698842 -3311.91073464118 2024.68767278272 -1287.22306185846 302.6229838142 0.54320820076314 SHAKE stats (type/ave/delta/count) on step 2620000 Bond: 1 0.957198 2.97534e-07 1000 Angle: 1 104.52 2.29301e-05 500 2620000 676.261199507116 -3349.08622725503 2013.79037373595 -1335.29585351908 685.679148167173 0.552641280152562 2620500 687.119435766147 -3481.16276383619 2046.12434716238 -1435.03841667381 85.6760481724011 0.550263812400799 2621000 704.088973136895 -3378.43994949621 2096.65673173342 -1281.7832177628 -60.4130584754178 0.555589278824956 2621500 705.751226003477 -3498.83720323649 2101.60663692371 -1397.23056631277 43.2972517143059 0.561369505115688 2622000 679.881774266073 -3307.18179838398 2024.5718271186 -1282.60997126538 206.893404581475 0.554518550037494 2622500 737.345209449455 -3389.56338656159 2195.68812463564 -1193.87526192595 -21.1355669495665 0.54839260396646 2623000 663.748962927247 -3486.77960092889 1976.53106979124 -1510.24853113765 185.317307689775 0.549498797424356 2623500 726.755109476257 -3476.06943480304 2164.15261528146 -1311.91681952158 451.97894493203 0.552527353871834 2624000 709.605538244144 -3440.89672701054 2113.08412061387 -1327.81260639667 903.125539841157 0.534682750342709 2624500 704.956919653187 -3380.75957132145 2099.24132824834 -1281.51824307311 502.656365322698 0.515652207094032 2625000 688.23672538875 -3218.49295437421 2049.45144487006 -1169.04150950415 -299.754652858797 0.502241086695457 2625500 698.283721690971 -3276.81038917782 2079.36968423248 -1197.44070494534 -233.243620427436 0.503652721331482 2626000 699.673990588543 -3314.40620152035 2083.50966760706 -1230.89653391329 -206.55081693081 0.509194468821376 2626500 682.703465535502 -3287.01728605822 2032.97434188682 -1254.0429441714 523.141728139759 0.516829860318026 2627000 683.237411632305 -3365.05452782023 2034.56434218643 -1330.49018563379 40.50209293013 0.516827484352629 2627500 725.922103666939 -3296.61475541496 2161.67206622543 -1134.94268918953 -48.0869548025459 0.509201468230227 2628000 733.240034137316 -3248.69994697453 2183.46361355604 -1065.23633341849 -291.481652878259 0.493697202241333 2628500 718.208454298826 -3079.86162420831 2138.70213559034 -941.159488617972 -195.720048570629 0.46630775035612 2629000 705.498424583209 -3074.56345781957 2100.85383746254 -973.709620357036 494.147205376076 0.456871954806298 2629500 696.373863604691 -3101.60403425799 2073.682452979 -1027.92158127899 414.544939278682 0.453845392836124 SHAKE stats (type/ave/delta/count) on step 2630000 Bond: 1 0.957208 8.26181e-07 1000 Angle: 1 104.52 7.59523e-05 500 2630000 722.643350120749 -3202.31324075035 2151.90849804499 -1050.40474270536 145.213234762751 0.452922328397271 2630500 703.814698229527 -3179.15069025611 2095.83998789447 -1083.31070236164 203.049031583326 0.447092542321915 2631000 727.769091650553 -3095.76268368254 2167.17208104887 -928.59060263367 148.294842726683 0.435716909209568 2631500 667.952980546017 -3108.56883575971 1989.04991638168 -1119.51891937803 -9.71372253965058 0.427514021412989 2632000 694.415349192449 -3115.20602641242 2067.85033149536 -1047.35569491705 514.707524330065 0.429795738139086 2632500 726.580899146411 -3114.59741920202 2163.63384666735 -950.963572534677 346.120058140148 0.426082969276665 2633000 703.187563110111 -2993.25697164205 2093.97248659847 -899.284485043574 399.832470336806 0.420438105212547 2633500 684.117209973842 -2884.74092104168 2037.18423141312 -847.556689628561 451.134195494088 0.408853563161864 2634000 705.673958124402 -3016.91660749926 2101.3765463741 -915.540061125166 279.391629831874 0.394072207562169 2634500 724.123700075078 -2911.44562389183 2156.31672742435 -755.128896467477 221.842469146393 0.381435039852492 2635000 699.514625109392 -2955.96439679545 2083.03510442341 -872.929292372036 372.034715960023 0.371787444116509 2635500 711.156968864482 -2910.40233377831 2117.70401607887 -792.698317699447 -80.80768469392 0.363815588188437 2636000 690.529878084984 -2832.72822153031 2056.28006202057 -776.448159509732 -264.839946771816 0.354930415153 2636500 671.71581273288 -2872.04020060472 2000.25498809275 -871.785212511966 340.693582280168 0.354197985280395 2637000 695.068219067556 -2792.25709462875 2069.79446649934 -722.462628129412 171.578051082248 0.351987407310174 2637500 714.818344346556 -2754.63609178455 2128.60696704782 -626.02912473673 54.9638029176875 0.352637665640082 2638000 705.944131188469 -2826.06099109447 2102.18107562412 -723.879915470349 54.4954568507387 0.350404613411855 2638500 713.100129171414 -2785.9497281034 2123.49041565876 -662.459312444641 469.719160526601 0.347974081853417 2639000 739.152843671886 -2735.58965695628 2201.07095067833 -534.518706277951 316.460455953531 0.340779026154201 2639500 686.746011785932 -2792.46039578414 2045.01235431519 -747.448041468945 -4.56725779867098 0.336611135352591 SHAKE stats (type/ave/delta/count) on step 2640000 Bond: 1 0.95719 2.54928e-07 1000 Angle: 1 104.52 1.59067e-05 500 2640000 690.247766017204 -2847.11300634182 2055.4399804562 -791.673025885628 -76.3273213166324 0.342318677298347 2640500 744.461491310122 -2807.0847232622 2216.87919684006 -590.20552642214 249.870605242854 0.348753804514112 2641000 719.395300669666 -2834.61543800787 2142.23636141675 -692.379076591114 14.4703529485565 0.356635360644394 2641500 728.938084935257 -2921.19109722292 2170.65314343337 -750.53795378955 474.77446175741 0.371024259022766 2642000 740.825117528025 -2884.22238813662 2206.05069666435 -678.171691472269 339.370278832307 0.376260588529928 2642500 724.396630839781 -2795.39823669643 2157.12946863597 -638.268768060467 257.871041779848 0.370399840026273 2643000 706.906159513998 -2893.7900665003 2105.04583170154 -788.744234798762 170.052645605876 0.369444248879979 2643500 692.546755454908 -2778.81364939944 2062.28597842613 -716.527670973313 373.354431473419 0.362546319769762 2644000 689.841739874398 -2863.28046488216 2054.23090393597 -809.049560946197 -85.1997223677656 0.358574063475834 2644500 667.888049109698 -2752.34202792657 1988.85656165202 -763.485466274551 129.232982323358 0.360886947381083 2645000 684.227331013885 -2848.54030648578 2037.51215306609 -811.028153419688 313.656878772194 0.365329778953798 2645500 693.801024735637 -2911.66527786862 2066.02097816505 -845.644299703564 -16.1262685393197 0.371863393022911 2646000 692.510502309956 -2977.48524987499 2062.17802275105 -915.307227123942 -178.319625343166 0.389820110674288 2646500 696.291386407225 -3028.65696340221 2073.43684996876 -955.22011343345 20.5416660386975 0.407876097339041 2647000 689.588263438102 -3029.44693224931 2053.47609439232 -975.970837856987 197.28995522868 0.412624070534063 2647500 734.874668646606 -2999.79840524876 2188.33127599443 -811.467129254327 159.866808369285 0.411258021824318 2648000 681.700386831697 -3044.90270593771 2029.98734479265 -1014.91536114506 15.3267070140117 0.404592812040948 2648500 677.941988578696 -3032.78935679565 2018.79547657949 -1013.99388021616 219.19298085952 0.402239027691134 2649000 691.7725928745 -3055.74676067704 2059.98065445771 -995.766106219332 138.981526680349 0.408093799263828 2649500 678.297358585028 -2966.89850560558 2019.85370777535 -947.044797830235 -152.000387199065 0.403097944309733 SHAKE stats (type/ave/delta/count) on step 2650000 Bond: 1 0.957179 3.44027e-07 1000 Angle: 1 104.52 3.0373e-05 500 2650000 698.971209572579 -3085.6999330875 2081.41690574844 -1004.28302733905 82.1307668830472 0.406304501976847 2650500 703.284431775249 -2899.00371377162 2094.26094494196 -804.742768829664 490.17020078324 0.418199079344689 2651000 685.080652472812 -3051.23087638607 2040.05319865756 -1011.17767772851 242.174373486387 0.428425862721049 2651500 694.912659137404 -3124.26911131643 2069.33123559077 -1054.93787572566 -435.682782732937 0.437031690883256 2652000 710.58188804784 -3170.53477288221 2115.99152360774 -1054.54324927447 120.085790422509 0.440045134108366 2652500 711.873140656626 -3128.64638748126 2119.83665338234 -1008.80973409892 -46.2625998485893 0.441503792612358 2653000 729.467955751279 -3191.16873357106 2172.23100824271 -1018.93772532835 568.830105629649 0.4550175045837 2653500 701.123319463382 -3125.40058369604 2087.82552150886 -1037.57506218718 444.317086307683 0.467212877576542 2654000 698.09955807228 -3201.78253128332 2078.82127642381 -1122.96125485952 77.1668884428632 0.471245273596943 2654500 705.560693169471 -3205.74920885749 2101.03926267944 -1104.70994617805 -76.9309544946141 0.470856984731205 2655000 712.726475733406 -3271.748109737 2122.37773952545 -1149.37037021155 73.2024971354018 0.467503333096447 2655500 693.296391933275 -3173.09651534924 2064.51826785074 -1108.5782474985 -218.551170310993 0.463897475568674 2656000 712.526908486028 -3164.95718687015 2121.78346234087 -1043.17372452927 -311.303449953851 0.468190383617063 2656500 681.456343519148 -3233.28475501219 2029.26062548073 -1204.02412953146 477.854928571719 0.467233356149837 2657000 679.73275589585 -3160.0563421194 2024.12807585846 -1135.92826626094 535.534774271345 0.463046977961909 2657500 725.446809350871 -3039.41103288643 2160.25672091346 -879.154311972975 5.42431324876821 0.446753077012983 2658000 678.935176395228 -3075.21345142953 2021.75302030032 -1053.46043112921 57.7634425043212 0.434048148095448 2658500 687.367575914126 -3068.82320580514 2046.86326615064 -1021.9599396545 -483.289528064636 0.428386461781806 2659000 713.385921680154 -3024.66083676825 2124.34145694784 -900.319379820407 -98.2726157245531 0.424807138974938 2659500 721.188914585839 -3078.76194890554 2147.57743738151 -931.184511524023 848.797822177488 0.430066918470373 SHAKE stats (type/ave/delta/count) on step 2660000 Bond: 1 0.957204 9.22552e-08 1000 Angle: 1 104.52 7.35036e-06 500 2660000 710.534014121419 -2937.85950329658 2115.84896322981 -822.010540066774 24.7959393340252 0.422655422051974 2660500 695.277020178938 -2971.42820250423 2070.41624055415 -901.01196195008 -103.690665728231 0.417754432394075 2661000 704.668270288868 -2996.22628434614 2098.38177973118 -897.844504614963 74.6043792985947 0.420293705204485 2661500 694.581119717985 -3074.12696617781 2068.34396781343 -1005.78299836438 109.157319124989 0.428688739175143 2662000 687.035026615845 -3147.21221066953 2045.87299112649 -1101.33921954304 -30.126344988783 0.439471864282721 2662500 690.417778826239 -3207.07601526543 2055.94624957011 -1151.12976569532 691.517034299843 0.442418280724176 2663000 708.594748010551 -2952.00193388709 2110.07415990082 -841.92777398627 483.058829990085 0.429935413232678 2663500 735.470461580708 -3038.14197166891 2190.10544561455 -848.036526054358 -199.11232825347 0.415583738020011 2664000 714.176799370549 -2872.25967103699 2126.69655565953 -745.563115377465 -40.8204833433127 0.405497924961926 2664500 682.502835487529 -2906.03625249206 2032.37689986355 -873.659352628508 151.885974184329 0.398508433483352 2665000 683.704274918842 -2928.70562195676 2035.95458133214 -892.75104062462 280.122214018393 0.391935896649512 2665500 706.102935047765 -2848.56451003035 2102.65396639975 -745.910543630602 168.061217995239 0.389824379087929 2666000 730.535854714622 -3019.1518106658 2175.41102900107 -843.740781664729 -25.2680474995213 0.393687464890201 2666500 732.578713517489 -3110.36501276429 2181.49431367733 -928.870699086958 159.331397357757 0.396553712673919 2667000 683.167409544028 -2972.32323015878 2034.3558879211 -937.967342237674 19.41024632558 0.39317376405352 2667500 689.620100107209 -2883.82976356053 2053.57089855649 -830.25886500404 -116.733902758897 0.385578893233576 2668000 720.219591844302 -2859.3657653859 2144.69095977882 -714.674805607089 223.057925122957 0.379863202277263 2668500 704.239910178644 -2801.56898376411 2097.10619646973 -704.462787294384 -33.6507584643368 0.369067922329563 2669000 716.583462744481 -2763.18907105098 2133.86318822514 -629.325882825839 93.0917835603024 0.355621597731926 2669500 691.199691353747 -2767.78023771052 2058.2746515576 -709.505586152916 121.524566455713 0.346755942933168 SHAKE stats (type/ave/delta/count) on step 2670000 Bond: 1 0.957203 1.76807e-07 1000 Angle: 1 104.52 1.66363e-05 500 2670000 710.658055616972 -2779.69063194504 2116.21833762223 -663.47229432281 7.79030393072505 0.341206985533473 2670500 664.545930600632 -2722.78778081708 1978.90430343235 -743.883477384735 7.85398503782614 0.34151862220598 2671000 704.341942697887 -2806.51326633216 2097.41003188896 -709.103234443209 465.989162961392 0.347406819195935 2671500 732.537993992028 -2706.19944656335 2181.37305788378 -524.826388679568 520.468896619362 0.355197473731503 2672000 661.785290905716 -2728.61608563583 1970.68358982786 -757.932495807975 314.038426737557 0.35447495403737 2672500 705.709775812685 -2880.65903228933 2101.48320533357 -779.175826955758 363.182259354257 0.358057617615457 2673000 689.056675655644 -2834.59643081033 2051.89311675012 -782.70331406021 278.942535475856 0.367349358048496 2673500 725.313058316056 -3042.39317478798 2159.85843317111 -882.534741616873 57.8584524947865 0.380304873258759 2674000 698.143447021449 -2956.89530111638 2078.95197021996 -877.943330896421 -221.820295821441 0.38297843241705 2674500 698.27917679042 -2963.42981424464 2079.35615029473 -884.073663949908 156.054547907961 0.387133493653352 2675000 710.023926286423 -2968.30742733959 2114.33000875981 -853.977418579776 696.791992098613 0.384020272308314 2675500 690.702959209868 -2879.97989918682 2056.79546805514 -823.184431131678 419.013770134158 0.376326573004194 2676000 682.866865278478 -2864.15510307501 2033.46091841925 -830.694184655756 174.543422708459 0.360347897428902 2676500 709.254959998666 -2860.55377306478 2112.04015846359 -748.513614601183 -13.9445350779732 0.34715118956658 2677000 706.199078796711 -2658.41137243156 2102.9402660666 -555.47110636496 167.921117369475 0.338248612965105 2677500 692.65992659499 -2744.78434015128 2062.62298275618 -682.161357395099 34.255911897506 0.338617467743247 2678000 699.75475895035 -2781.63373629223 2083.75018199652 -697.883554295718 123.525110528465 0.344318618541788 2678500 720.067339678731 -2759.32091200542 2144.23757882833 -615.083333177082 397.041094268707 0.347652383706842 2679000 671.391965045728 -2895.3084353434 1999.29062498066 -896.017810362746 -0.752332627197449 0.346813496160824 2679500 689.354396808627 -2803.23236670654 2052.77967950483 -750.45268720171 346.62410192853 0.341738340349395 SHAKE stats (type/ave/delta/count) on step 2680000 Bond: 1 0.957217 5.5095e-08 1000 Angle: 1 104.52 4.66564e-06 500 2680000 693.778732740714 -2831.02619009683 2065.95459641075 -765.071593686072 272.931136411394 0.337257231963974 2680500 722.190628466263 -2723.41245432932 2150.56037026471 -572.852084064616 79.8091353874328 0.327103428537747 2681000 697.259854284319 -2619.13752813938 2076.32078193112 -542.816746208257 544.391225536006 0.31535055041797 2681500 691.572370463563 -2532.28435170992 2059.38442630793 -472.899925401992 201.538782349025 0.300813906396301 2682000 692.86845869492 -2517.69366973493 2063.24395574082 -454.44971399411 -85.7331378345162 0.289380182857927 2682500 728.117537900453 -2404.69826765799 2168.20969448037 -236.488573177614 131.031381454669 0.280733377728687 2683000 715.410877061195 -2565.21171574799 2130.3714282911 -434.840287456886 405.679173888188 0.280004134944413 2683500 737.278621067442 -2584.63313343527 2195.48983580464 -389.143297630621 68.9571205482061 0.279435957047982 2684000 697.496499391571 -2527.08863221816 2077.02547065099 -450.063161567174 20.2819115754434 0.278300382484557 2684500 671.314953350257 -2581.84007783525 1999.06129730206 -582.778780533188 33.5723116163611 0.277670949925041 2685000 703.702393149805 -2546.04541918042 2095.50556254428 -450.539856636144 159.218453477555 0.279173990926512 2685500 683.482764058128 -2567.14849773457 2035.29495981414 -531.853537920427 124.429662543739 0.283696134965761 2686000 705.253427594848 -2560.86626042122 2100.1242782669 -460.741982154324 212.987218031857 0.287383341315349 2686500 730.589224505476 -2580.69777097899 2175.5699551248 -405.127815854184 370.37567204879 0.291851149777004 2687000 710.990806160083 -2524.53736654316 2117.20921191912 -407.328154624045 182.373528802035 0.297507743614382 2687500 713.431683807527 -2608.22320463497 2124.47772874882 -483.745475886157 -156.728610898796 0.309927389595183 2688000 704.608178390716 -2701.40142446549 2098.20283631978 -603.198588145711 46.0205405634474 0.325206392873091 2688500 697.471941865165 -2649.45991661731 2076.95234253079 -572.507574086512 315.533393384512 0.334516516926824 2689000 698.494784260386 -2682.94934817787 2079.99819252314 -602.951155654727 400.659770040803 0.33974821945992 2689500 695.460114588154 -2696.74101888733 2070.96146443958 -625.779554447743 492.257709588761 0.339095404797397 SHAKE stats (type/ave/delta/count) on step 2690000 Bond: 1 0.957203 1.96242e-07 1000 Angle: 1 104.52 1.58935e-05 500 2690000 694.49678997739 -2750.26550583663 2068.09284824609 -682.172657590542 42.1880348735559 0.335298963623602 2690500 710.327966705921 -2718.34057262624 2115.23538921112 -603.105183415114 -136.896031490216 0.331885614738697 2691000 688.044647207248 -2670.39361104972 2048.87946884483 -621.514142204898 -122.481972869784 0.327433112056252 2691500 698.467055290379 -2664.15385029463 2079.91562038546 -584.238229909165 -82.6215097161062 0.320130511552045 2692000 683.65072531922 -2625.6882132456 2035.7951197686 -589.893093477004 -71.7264663345307 0.309695023302117 2692500 708.917232565735 -2661.91568108209 2111.03446383868 -550.881217243415 -84.3439134860285 0.301677814370524 2693000 713.079389022104 -2635.14845176702 2123.4286550357 -511.719796731316 245.826800087388 0.293483533313932 2693500 711.323073893208 -2492.11414670522 2118.19864849031 -373.915498214913 368.646574493148 0.288753751904633 2694000 692.122297358523 -2437.69550858521 2061.02201469558 -376.673493889632 151.309671060006 0.291045763898845 2694500 703.78790604462 -2534.60163652345 2095.76020534285 -438.841431180602 181.075800307145 0.299556720189304 2695000 678.182274427777 -2591.15212836578 2019.51100680683 -571.641121558948 5.55443722092065 0.308382122769727 2695500 700.910948777976 -2621.81890486758 2087.19311787215 -534.625786995425 302.258194665324 0.318250067698176 2696000 707.055292232149 -2645.98943114588 2105.48992347028 -540.499507675593 -66.5951837057556 0.318713326039369 2696500 690.69369638052 -2741.97893049168 2056.76788493106 -685.211045560625 -261.66416903714 0.316097966455398 2697000 688.446794955874 -2739.34286074206 2050.07699616946 -689.265864572601 136.917208876737 0.321355652509349 2697500 684.6559166924 -2669.3379821412 2038.7884080314 -630.549574109803 -59.6658279075744 0.329780082669296 2698000 736.130722841627 -2976.61635169516 2192.07159090333 -784.544760791837 -72.7330843712171 0.342056160319832 2698500 686.708989268135 -2843.13528531702 2044.90210757916 -798.233177737861 315.449067944811 0.343760480865909 2699000 717.824579400483 -2847.85915917844 2137.55902169357 -710.300137484866 82.1101039304198 0.344304860370943 2699500 702.516508733002 -2914.99379488495 2091.97420125272 -823.019593632225 -192.002191959738 0.350296856825023 SHAKE stats (type/ave/delta/count) on step 2700000 Bond: 1 0.957209 6.80062e-08 1000 Angle: 1 104.52 6.50238e-06 500 2700000 721.310509399407 -3065.59884520237 2147.93952597278 -917.65931922959 322.484425064784 0.355032915865745 2700000 721.31051 -3065.5988 2147.9395 -917.65932 322.48443 0.35503292 15.273114 14.738922 15.202718 2700500 700.381530273675 -2903.92134717937 2085.61659996988 -818.304747209494 87.1131168809642 0.3520515676231 2701000 689.627683491747 -2906.76803036619 2053.59348058071 -853.174549785482 -62.1717142671558 0.355053831126967 2701500 677.445744498805 -2941.76508944065 2017.31774644824 -924.447342992417 -225.101184234321 0.358911750412491 2702000 680.747317622537 -2958.13226737917 2027.14926743392 -930.982999945245 24.0064545188473 0.365353672185589 2702500 702.179669300227 -3040.76062541725 2090.97115094064 -949.789474476613 571.256366956663 0.382363776061744 2703000 728.702991438203 -3056.58791611877 2169.95307514372 -886.634840975054 113.427828052808 0.393610308471898 2703500 720.970891756344 -3043.75028057479 2146.92820262487 -896.822077949926 166.735840133666 0.401830565585285 2704000 725.951722166363 -2957.38495439436 2161.76026505905 -795.624689335305 -82.4754182690873 0.40280970907569 2704500 713.679046483442 -3040.97726316181 2125.21433255803 -915.762930603781 -29.6618944196686 0.409763404299939 2705000 670.905181274759 -3036.66278371014 1997.84106603393 -1038.82171767621 173.657365208121 0.409631732713053 2705500 723.431117042905 -2887.91066568351 2154.25433342005 -733.656332263461 384.199074755999 0.408266064082844 2706000 735.713669565158 -3071.42009222716 2190.82967746204 -880.590414765123 -381.143773854556 0.410162111313751 2706500 738.162357125804 -2992.58396557553 2198.12145087963 -794.462514695894 674.414237245931 0.422250710210782 2707000 745.231907431331 -3164.30784627461 2219.17336449273 -945.134481781884 203.988019477237 0.427823027221512 2707500 675.347410111287 -2953.8785995454 2011.06926495389 -942.809334591508 570.4083920586 0.433331520211776 2708000 674.699300992636 -3194.26407891394 2009.1393066697 -1185.12477224424 233.511702147338 0.45071176081236 2708500 712.260422153072 -3228.77999580772 2120.98991154655 -1107.79008426117 -185.184158281763 0.467248903648296 2709000 734.892714708057 -3228.81140024266 2188.38501408388 -1040.42638615878 220.845636611843 0.482807835773061 2709500 704.946703066807 -3212.70146699413 2099.21090499869 -1113.49056199544 824.129677367377 0.481913005307952 SHAKE stats (type/ave/delta/count) on step 2710000 Bond: 1 0.957213 5.61232e-07 1000 Angle: 1 104.52 4.66146e-05 500 2710000 704.837742004638 -3185.33706738811 2098.88643756175 -1086.45062982637 548.321438230954 0.473663638300184 2710500 707.732943257809 -3132.86526811152 2107.50785250898 -1025.35741560254 80.1933544080533 0.469037054026984 2711000 701.78409153897 -3153.97562212022 2089.79318791649 -1064.18243420373 139.325133371658 0.461578834005682 2711500 697.766387131276 -3113.23779709915 2077.82915025379 -1035.40864684536 5.0525939144386 0.441438050724191 2712000 729.342048244884 -2971.52518497532 2171.85607718864 -799.669107786679 340.317589837898 0.431949672700685 2712500 711.712326755224 -3069.13154619822 2119.35777704455 -949.773769153669 56.6687404782882 0.427251293990327 2713000 715.019175148205 -2962.51360295064 2129.20500688126 -833.308596069383 373.365262136968 0.419577480020215 2713500 692.425739390467 -2920.85209393328 2061.92561325093 -858.926480682349 -70.1841796529325 0.412983988091626 2714000 718.008038661098 -3007.3171452559 2138.10533204417 -869.21181321173 -75.6581778875167 0.419337120947392 2714500 694.706905917834 -2996.59891621199 2068.71853763732 -927.880378574676 321.774687086391 0.431872103805267 2715000 720.307758829839 -3096.86293629593 2144.95350600635 -951.909430289577 207.732192998328 0.447855378268385 2715500 693.336564586951 -3008.85839332568 2064.63789515351 -944.220498172176 406.412347376424 0.455703219342388 2716000 717.395631873644 -3111.49737768149 2136.28168920574 -975.215688475752 -226.477561440127 0.464170965604235 2716500 710.178346960026 -3110.69369249728 2114.78984715692 -995.903845340361 349.806764050722 0.473142339186858 2717000 692.025762289929 -3263.3644915421 2060.73454974564 -1202.62994179647 -261.905393490788 0.475977404106805 2717500 688.961545993119 -3172.40393741232 2051.60983685947 -1120.79410055286 121.777007578577 0.479979672579521 2718000 696.783552184775 -3214.12607107591 2074.90243561205 -1139.22363546386 266.98187679289 0.48813144305383 2718500 691.871975866435 -3282.9356707468 2060.27660003705 -1222.65907070975 479.365573277628 0.503477535400976 2719000 679.512835277183 -3258.83408910942 2023.47318980972 -1235.3608992997 -64.8575282812125 0.523758826716412 2719500 707.822659730396 -3394.50231233681 2107.77501284435 -1286.72729949246 -207.203038625048 0.535824740927257 SHAKE stats (type/ave/delta/count) on step 2720000 Bond: 1 0.957186 5.82461e-07 1000 Angle: 1 104.52 5.24093e-05 500 2720000 723.471647423507 -3422.79043034353 2154.37502597252 -1268.41540437101 355.144947883231 0.547586283311442 2720500 671.459885896786 -3491.91242534139 1999.49288167694 -1492.41954366445 853.68438477381 0.552674776341951 2721000 702.828002333315 -3397.13988375487 2092.90177600379 -1304.23810775108 150.052136254271 0.54647257804141 2721500 708.202269926277 -3338.28541894584 2108.90542718543 -1229.37999176042 65.970595843797 0.540134206947864 2722000 707.675436935676 -3377.1217420595 2107.33660850145 -1269.78513355805 188.883050705338 0.544116076840459 2722500 692.655063461468 -3404.83419626472 2062.60850117498 -1342.22569508974 439.613014344857 0.549137807039588 2723000 719.84444453535 -3431.08529794463 2143.57383515293 -1287.5114627917 -120.505390796561 0.527775798823594 2723500 738.165610602477 -3232.736865331 2198.1311391776 -1034.60572615339 5.37280631173719 0.5128711237777 2724000 722.689208212602 -3277.88441603559 2152.0450556118 -1125.83936042379 -445.554236401209 0.502610138678186 2724500 696.290677712963 -3233.79945657537 2073.43473959826 -1160.36471697711 702.330588266653 0.504454078129806 2725000 683.576033979648 -3291.00076667978 2035.57270171365 -1255.42806496612 824.600619524874 0.512250625148694 2725500 718.946765931456 -3333.29064766373 2140.90070155818 -1192.38994610555 38.5415914568321 0.514341272793022 2726000 717.526024425595 -3179.20402168505 2136.66997595961 -1042.53404572544 -120.221149573536 0.513027872028686 2726500 707.246895226982 -3323.79895851551 2106.06048447076 -1217.73847404475 460.504985181422 0.512999513466678 2727000 689.524497236186 -3064.38044181522 2053.28620953174 -1011.09423228348 352.947200151145 0.499520373546495 2727500 722.585712636151 -3208.63261626934 2151.73686345804 -1056.8957528113 -309.135447771005 0.477392823091483 2728000 712.650049150654 -3117.83339209926 2122.15015421262 -995.683237886637 -161.439382744724 0.458554776613826 2728500 686.500586308796 -3055.39802866864 2044.28151915315 -1011.11650951549 283.724521684889 0.451231345300088 2729000 687.600309096826 -2996.69550533981 2047.55630582718 -949.13919951262 53.3088090432905 0.443268450475868 2729500 695.481172719792 -3087.31823055787 2071.02417195971 -1016.29405859816 357.538246203207 0.445526323767424 SHAKE stats (type/ave/delta/count) on step 2730000 Bond: 1 0.957195 2.37236e-07 1000 Angle: 1 104.52 1.44037e-05 500 2730000 686.006962454026 -3107.59856656015 2042.81159160488 -1064.78697495527 63.8818085461418 0.447316624336405 2730500 680.644875096303 -3099.57723111802 2026.84421108389 -1072.73302003413 369.920086733221 0.464002901497703 2731000 702.525996908584 -3262.30489180769 2092.0024554194 -1170.30243638829 -104.998189769545 0.4819375567962 2731500 696.178324333508 -3164.18212056576 2073.10017041972 -1091.08195014605 250.466578225348 0.490318113078826 2732000 669.533405775886 -3148.00973965027 1993.75615284274 -1154.25358680753 -451.989414080922 0.488651819774914 2732500 702.836886046318 -3209.95301572242 2092.92823018413 -1117.02478553829 6.12383294623534 0.495207635541729 2733000 687.250298845348 -3214.1225687792 2046.51403506605 -1167.60853371315 194.949807044441 0.493451297371358 2733500 737.327680979505 -3128.0432626717 2195.6359278453 -932.407334826405 -281.67159404499 0.486532080093584 2734000 703.607155575741 -3159.80774244022 2095.22196131149 -1064.58578112873 7.97666471476948 0.484431963961331 2734500 703.765630881367 -3168.69415279885 2095.69387371039 -1073.00027908846 -84.3450007900296 0.484135489240716 2735000 696.599451016376 -3134.13043400964 2074.35421376968 -1059.77622023996 132.635687306243 0.492648076455989 2735500 683.201336155445 -3218.36589213984 2034.45691557659 -1183.90897656324 96.0358521737279 0.512775036138918 2736000 705.80344245095 -3388.81777248916 2101.76212858781 -1287.05564390135 -22.8222816920253 0.532093659932761 2736500 687.866524492496 -3318.16874729233 2048.34904981654 -1269.81969747579 374.519048101512 0.531861307824423 2737000 691.038213572547 -3316.52970993913 2057.79379829914 -1258.73591163999 236.771380306458 0.532873978299455 2737500 682.946229571826 -3366.2819184586 2033.69725173259 -1332.58466672601 1120.77276310166 0.539237449717297 2738000 702.305131219637 -3161.92328289638 2091.34475511276 -1070.57852778362 405.181431024645 0.533016862330467 2738500 723.839714982873 -3304.91419211899 2155.47106831307 -1149.44312380592 71.8803924925911 0.526389143168179 2739000 704.514480466308 -3254.35472521166 2097.92381990075 -1156.4309053109 259.1668540825 0.51960254463689 2739500 728.842670920063 -3167.68195800616 2170.36901678902 -997.312941217144 57.0549463703433 0.506410367750858 SHAKE stats (type/ave/delta/count) on step 2740000 Bond: 1 0.957218 1.42535e-07 1000 Angle: 1 104.52 1.00988e-05 500 2740000 736.754032483041 -3226.00637241293 2193.92770057907 -1032.07867183386 -81.4799030032559 0.491114166939439 2740500 721.571356551367 -3128.04235246335 2148.71628424905 -979.326068214305 162.092011903766 0.479600306397799 2741000 712.572519911609 -3116.51125439224 2121.91928537764 -994.591969014601 513.208061512153 0.469300135506047 2741500 689.619833414771 -2968.98683354247 2053.57010439195 -915.416729150517 96.7925441221396 0.455043469037873 2742000 726.971154119562 -3089.75976518383 2164.79595933743 -924.963805846402 306.316168963201 0.452896899579049 2742500 733.506006093442 -3068.1901167262 2184.25563262399 -883.93448410221 -16.9324283304535 0.454970249295238 2743000 685.474074886853 -3256.75601501235 2041.22474342575 -1215.53127158661 429.077270187714 0.459987978081613 2743500 678.369485404128 -3168.11183413138 2020.06848912625 -1148.04334500513 -304.492932636044 0.448123464011362 2744000 708.166538611093 -2896.21779706485 2108.79902543029 -787.418771634556 279.376806115676 0.435556888329986 2744500 703.175612271579 -3021.83414924016 2093.93689904205 -927.897250198107 -20.2495626309636 0.425784267944413 2745000 698.745896126187 -2954.9303950648 2080.74596077962 -874.184434285171 286.457129458734 0.411665333250098 2745500 692.495172938554 -2873.75282362504 2062.13237450066 -811.620449124386 -432.215344147567 0.39124128143031 2746000 705.922499376546 -2830.19286138565 2102.11665978206 -728.076201603586 169.983192311706 0.381174148149484 2746500 706.781214868446 -2866.93865092908 2104.67376788264 -762.264883046435 390.749254391037 0.373900457352111 2747000 721.572895370774 -2713.25388153261 2148.72086659047 -564.53301494214 -1.75525085521162 0.36225484987732 2747500 724.353543948004 -2811.49337281854 2157.00116322977 -654.492209588768 228.158776069002 0.360002025176051 2748000 695.026950200913 -2758.06807378338 2069.67157486155 -688.396498921824 329.735027775673 0.358200293130441 2748500 700.931985622432 -2873.73795016239 2087.25576200269 -786.482188159705 -305.124276947743 0.351799936466363 2749000 708.603415871437 -2822.57177482889 2110.09997131041 -712.471803518473 224.84366520105 0.347638411471739 2749500 703.045381562121 -2758.51144351142 2093.54909422749 -664.962349283936 288.292224939101 0.337644276057819 SHAKE stats (type/ave/delta/count) on step 2750000 Bond: 1 0.957205 6.84855e-08 1000 Angle: 1 104.52 8.50689e-06 500 2750000 711.581132806658 -2787.6060752587 2118.96710386841 -668.638971390289 -478.332114227385 0.326956430848514 2750500 674.420005306494 -2738.08984078519 2008.30761180891 -729.78222897628 121.303733043649 0.324100834602009 2751000 698.517464003819 -2734.46149991465 2080.06572892629 -654.395770988358 -102.319713356368 0.321136462637258 2751500 712.391061778774 -2722.81353348626 2121.37893404386 -601.434599442401 225.742341595975 0.316692710277137 2752000 685.159282931867 -2546.9877586253 2040.28734673769 -506.700411887612 525.446359354881 0.308093047262318 2752500 704.030079416136 -2520.62705495192 2096.48135628969 -424.145698662228 70.752401839146 0.304351405286252 2753000 714.381305505149 -2661.67732985218 2127.30554000689 -534.371789845293 342.99520849347 0.309640955010531 2753500 717.986063236221 -2642.46337666541 2138.03989298141 -504.423483683999 200.816580602403 0.31350728182 2754000 701.119296389814 -2653.04798714406 2087.81354148276 -565.234445661304 104.456877984298 0.318867808192236 2754500 695.95163188163 -2650.86138280394 2072.42511900804 -578.436263795902 203.157211449534 0.323525210648626 2755000 685.130552528259 -2693.31317900502 2040.20179250175 -653.111386503268 -65.5577525289104 0.328393545788749 2755500 687.283512763712 -2743.0336723016 2046.61294044333 -696.420731858269 151.217719271594 0.336336469408932 2756000 705.716870128691 -2855.99154867137 2101.50433099521 -754.487217676152 524.782882216785 0.34835166732001 2756500 693.905828675711 -2882.08189229843 2066.33306640227 -815.748825896158 -208.192529360731 0.354491760233611 2757000 696.247209493822 -2922.79633865422 2073.3052986643 -849.491039989923 -280.855049004826 0.360658438222083 2757500 681.611878575374 -2892.28874710936 2029.723782319 -862.564964790357 414.771474244281 0.371314196877407 2758000 705.864005184466 -2887.08707299103 2101.94247406652 -785.144598924511 120.344917909446 0.376671734056038 2758500 722.819422602057 -2997.27898689059 2152.43281182818 -844.846175062408 593.140596993615 0.38129146065308 2759000 678.906084814979 -2899.12748817601 2021.66639054202 -877.461097633991 613.982200833199 0.38451080728204 2759500 714.716854338526 -3127.84613570941 2128.30474713435 -999.541388575066 233.336238264932 0.389714623960207 SHAKE stats (type/ave/delta/count) on step 2760000 Bond: 1 0.957203 1.21105e-07 1000 Angle: 1 104.52 9.91042e-06 500 2760000 673.65512084657 -2981.38103852312 2006.02991649897 -975.351122024151 128.056325461987 0.386814229469765 2760500 668.603961177878 -2984.88969418271 1990.98842554188 -993.901268640833 231.583319864011 0.383314559164991 2761000 689.430133353263 -2922.35753219303 2053.00521000197 -869.35232219106 -187.087715886014 0.370848641594107 2761500 693.67120362712 -2766.60012259144 2065.63439307215 -700.965729519296 -74.5237614593699 0.348757047390312 2762000 700.066754661331 -2773.23145307056 2084.67925194741 -688.552201123142 283.487247282556 0.341890029617689 2762500 692.802582018034 -2918.38561459167 2063.04778624616 -855.337828345507 286.329018951591 0.343874947752198 2763000 738.569532201969 -2771.1284894381 2199.33394872722 -571.794540710886 110.254055751837 0.346588606338576 2763500 735.484161693857 -2781.62262861561 2190.14624221208 -591.476386403529 151.98296227901 0.353491004342246 2764000 736.800808959905 -2821.44956570819 2194.06699293962 -627.382572768566 407.026393615417 0.369135514370945 2764500 740.440494221289 -3007.90120483987 2204.90535413518 -802.995850704689 466.819788652958 0.376182691937948 2765000 700.547967501529 -2861.49272008721 2086.1122216136 -775.380498473615 494.759489501067 0.374416859889988 2765500 718.145049456816 -2871.3660190525 2138.51332679784 -732.85269225466 395.37451121096 0.371557303226593 2766000 757.986053884943 -2912.79571496318 2257.1530347329 -655.642680230279 460.675582781529 0.364566897074997 2766500 719.461694379821 -2855.01331161163 2142.4340705482 -712.579241063434 257.903861259524 0.35297619764123 2767000 721.696391462109 -2951.21751744654 2149.08861686227 -802.128900584268 412.536952783466 0.345199800123026 2767500 686.547433485155 -2863.68801390421 2044.42102204472 -819.26699185949 159.997043453719 0.330702837414589 2768000 705.127230129084 -2773.86599090872 2099.74848376334 -674.117507145383 330.175823739828 0.32370551208681 2768500 701.162944614293 -2725.7625116666 2087.94351844188 -637.818993224718 211.313368002581 0.321528461598685 2769000 713.567269870603 -2642.12091719934 2124.88148089197 -517.239436307365 31.1411663481032 0.315918942856811 2769500 716.359580552368 -2605.70124753551 2133.19650528716 -472.50474224835 -34.0342783478095 0.313187770054298 SHAKE stats (type/ave/delta/count) on step 2770000 Bond: 1 0.957197 9.02262e-07 1000 Angle: 1 104.52 6.32776e-05 500 2770000 724.363942473037 -2594.58710718679 2157.03212826167 -437.554978925119 345.151338031594 0.312940957688794 2770500 697.960321545366 -2632.2505987617 2078.4066538227 -553.843944939001 578.917684673958 0.310512076405633 2771000 722.122796618538 -2666.52071510929 2150.35837860515 -516.162336504142 7.70029045788306 0.306072354729034 2771500 715.309927023425 -2602.16050189727 2130.07081631686 -472.089685580414 -16.0365622511954 0.300038990482999 2772000 701.56692536296 -2566.64865421541 2089.14650412764 -477.502150087768 193.549964953824 0.294879103974974 2772500 712.255749399658 -2524.94530400646 2120.9759968848 -403.96930712166 167.115915155514 0.292091730989202 2773000 691.005777552628 -2605.05204579223 2057.6972093706 -547.354836421632 -176.261607254474 0.294515804772199 2773500 696.292686492528 -2636.41003207039 2073.44072140079 -562.9693106696 44.9129487749782 0.301946352944505 2774000 697.93742862466 -2606.91867099446 2078.33848261403 -528.580188380433 285.061192233925 0.309740658470196 2774500 718.364523383016 -2643.7720331151 2139.16688267269 -504.60515044241 -299.493877435579 0.316487056117353 2775000 716.962688378298 -2645.49737668082 2134.99245740606 -510.504919274763 217.99914300712 0.330780221238032 2775500 744.175189116164 -2734.79253389418 2216.02663779543 -518.765896098744 130.393350164413 0.340719529650732 2776000 703.631375562302 -2752.3917771276 2095.29408429566 -657.097692831941 293.21237007904 0.344940912250525 2776500 725.112024013943 -2706.04310836062 2159.25978734804 -546.783321012572 472.20901319654 0.353117289539562 2777000 733.342181793803 -2843.99516082921 2183.76779183431 -660.227368994897 568.035701286053 0.359020124178713 2777500 684.270493308123 -2724.98994177213 2037.64068300794 -687.349258764192 575.71084410591 0.356724593929049 2778000 719.59351927608 -2786.77310014665 2142.82662257883 -643.946477567819 93.5141297110925 0.355152058609503 2778500 740.218329223262 -2761.76192720623 2204.24378470796 -557.518142498265 185.062179213769 0.360206095479641 2779000 702.605666458616 -2890.72471396525 2092.23969773502 -798.485016230229 224.911879132577 0.370830740436922 2779500 706.502593820534 -2837.0050537465 2103.84408197931 -733.160971767194 505.132489783422 0.384382776384508 SHAKE stats (type/ave/delta/count) on step 2780000 Bond: 1 0.957187 3.97286e-07 1000 Angle: 1 104.52 3.45433e-05 500 2780000 705.812735947829 -2829.06026409676 2101.78980303455 -727.270461062208 102.596540202054 0.391773314059874 2780500 729.235125263477 -2982.84457152979 2171.53767880818 -811.306892721611 212.547006778972 0.399038700692361 2781000 706.040672955472 -2978.38634390545 2102.46856052078 -875.917783384676 278.151854706484 0.410954452143199 2781500 675.419003437588 -3049.71357638422 2011.28245765434 -1038.43111872988 401.70054830271 0.434711988127081 2782000 718.714834687544 -3171.87179278161 2140.2100499184 -1031.66174286321 -386.091900601334 0.451890277186928 2782500 729.465719886556 -3203.8751493282 2172.22435021936 -1031.65079910883 328.438353746716 0.462231019387625 2783000 732.317570859753 -3196.75711051526 2180.71667543533 -1016.04043507993 -135.318766410505 0.457154266224735 2783500 709.878714682432 -3071.94858638645 2113.89759339947 -958.050992986978 383.163344596857 0.448744114866253 2784000 738.474366154598 -3162.27193611571 2199.0505604887 -963.221375627011 196.311621535543 0.448227924618071 2784500 723.256388969925 -3128.65662480938 2153.73402305529 -974.922601754086 -3.8759283969223 0.449900722081183 2785000 734.965410155853 -3134.96663830909 2188.60148871394 -946.365149595144 623.998145273851 0.459681066771067 2785500 712.903296066141 -3063.213837176 2122.90428028249 -940.309556893513 156.70617600494 0.466900832294272 2786000 716.469626996168 -3301.99928227992 2133.52420480526 -1168.47507747467 568.73853493166 0.48606275168821 2786500 752.153834861463 -3262.90810192366 2239.78568239099 -1023.12241953267 216.346027626185 0.48731965479621 2787000 727.450741887105 -3203.27437989149 2166.22408981474 -1037.05029007675 180.160476603468 0.478621289399779 2787500 727.660713525078 -3135.96827322389 2166.84934949786 -969.118923726036 -37.7520063878649 0.470786774626924 2788000 711.448623795174 -3188.04748798299 2118.57251465946 -1069.47497332354 -14.7219437735287 0.460531612802751 2788500 685.011675341175 -3042.48634840758 2039.84779653809 -1002.6385518695 -297.108932064862 0.451307245864798 2789000 720.372246434441 -3021.49891658869 2145.14553908094 -876.35337750775 881.434912538772 0.445174855113989 2789500 712.916063385076 -3083.645689953 2122.94229917813 -960.703390774876 298.129619240314 0.437572007980215 SHAKE stats (type/ave/delta/count) on step 2790000 Bond: 1 0.95722 9.6482e-08 1000 Angle: 1 104.52 8.71562e-06 500 2790000 697.748943116265 -2994.70324342419 2077.77720495582 -916.926038468368 509.32921178591 0.43241737830057 2790500 730.569608302911 -3095.00418897629 2175.51154142323 -919.492647553061 139.025548372981 0.422421525295057 2791000 731.947783334573 -3098.61534762161 2179.61551133028 -918.999836291335 168.007282238358 0.419358541634892 2791500 704.531092560923 -3108.77092314992 2097.97328788184 -1010.79763526808 311.698770079444 0.427323974984435 2792000 719.792142627957 -3113.50795902203 2143.41808900379 -970.089870018244 310.898609615459 0.428368479193518 2792500 732.521962545097 -3099.97534946159 2181.32531897235 -918.650030489237 350.82284129193 0.427566245919526 2793000 732.472807133993 -3059.60258353967 2181.17894255186 -878.423640987813 419.409982338314 0.431557351354658 2793500 714.397543737393 -3050.60805170202 2127.35389468967 -923.25415701235 240.875451428582 0.446347836440371 2794000 736.925728138756 -3270.20599081204 2194.43898092303 -1075.76700988901 -40.9920390073386 0.466435118221037 2794500 686.970536389631 -3241.5978976533 2045.68095024518 -1195.91694740812 806.759720976663 0.476881882155979 2795000 739.776332150636 -3155.69528876887 2202.92759290113 -952.767695867749 -16.8831800705088 0.473620890826496 2795500 711.498351848837 -3125.02971280825 2118.7205963117 -1006.30911649655 646.830454623781 0.479018313242245 2796000 708.363827677176 -3311.10983956869 2109.38651858 -1201.7233209887 66.1823787400499 0.487698779707349 2796500 705.595656587962 -3258.15479167599 2101.14337776935 -1157.01141390664 58.7956312667296 0.497007572597151 2797000 715.081665343843 -3271.95031158109 2129.39109201304 -1142.55921956806 -84.4311282609444 0.507533714760743 2797500 694.926529198075 -3267.00544950714 2069.372538263 -1197.63291124414 12.4263288588173 0.516616027093362 2798000 689.020205900435 -3209.54134715715 2051.78451604669 -1157.75683111047 62.5275200589421 0.517171671180906 2798500 708.23140457999 -3265.75532095921 2108.99218520915 -1156.76313575005 -1009.19290121177 0.507032401552371 2799000 704.122033369077 -3284.04990456925 2096.75517945949 -1187.29472510976 501.645594976463 0.504627451775604 2799500 698.651018275015 -3242.65254738971 2080.46343074018 -1162.18911664953 99.4145382383978 0.49604805934845 SHAKE stats (type/ave/delta/count) on step 2800000 Bond: 1 0.957218 1.7828e-07 1000 Angle: 1 104.52 1.27093e-05 500 2800000 703.864948010992 -3209.33113567642 2095.98962316302 -1113.34151251341 410.209385544327 0.485951378326956 2800000 703.86495 -3209.3311 2095.9896 -1113.3415 410.20939 0.48595138 15.245982 14.764858 15.182579 2800500 715.76162846189 -3185.0350144288 2131.41590606804 -1053.61910836076 -33.7902501940563 0.470731016195848 2801000 697.826225890126 -3159.82662101198 2078.00733985957 -1081.81928115241 731.528824714879 0.456153423196111 2801500 701.252009437772 -3114.03611502686 2088.20873827749 -1025.82737674937 152.110395981046 0.435471939842223 2802000 691.388344225779 -3080.81167908213 2058.83642759614 -1021.97525148599 8.69937644472418 0.424039984495724 2802500 695.683795480075 -3030.70153082794 2071.62754793996 -959.073982887973 -90.2755718898365 0.418408593834983 2803000 712.174202366201 -3073.927577666 2120.73316374414 -953.194413921859 644.582644976078 0.422557739783783 2803500 719.363029372793 -3053.23790160071 2142.14026300531 -911.097638595397 314.151720098986 0.424761873167746 2804000 702.949319981098 -3103.57096831105 2093.26303924268 -1010.30792906837 128.717332020029 0.428646436253343 2804500 706.507567477548 -3082.68208696465 2103.85889268059 -978.823194284065 -192.447952318118 0.444585434858805 2805000 693.482789088265 -3276.64083277091 2065.07332674911 -1211.56750602179 578.426231686204 0.458855073194669 2805500 705.759984787816 -3193.12241702915 2101.63271908782 -1091.48969794133 199.8222683111 0.455183585262329 2806000 730.187086440941 -3048.26694535631 2174.37245663773 -873.894488718581 176.660735996162 0.452812038782158 2806500 745.228005741779 -3103.95962446149 2219.1617459275 -884.797878533999 -291.042868227725 0.449459441003435 2807000 695.830465289982 -3009.62726662638 2072.06430558852 -937.562961037855 275.790956672954 0.452914002842031 2807500 714.200109458309 -3106.94570304752 2126.76596912044 -980.179733927072 213.799305492281 0.460960174672921 2808000 730.593988313953 -3175.3858729844 2175.58414093298 -999.801732051423 -222.968240539425 0.466413838342445 2808500 698.230252980555 -3134.54454126256 2079.21046354318 -1055.33407771938 167.882468932444 0.475225971173712 2809000 715.40802583024 -3227.99017622472 2130.36293781219 -1097.62723841252 460.350036418732 0.482266976221893 2809500 722.175697833768 -3150.84404738228 2150.51590939069 -1000.3281379916 -299.881818995771 0.478078463576256 SHAKE stats (type/ave/delta/count) on step 2810000 Bond: 1 0.957197 2.52537e-07 1000 Angle: 1 104.52 2.08206e-05 500 2810000 746.543510797456 -3193.68326540416 2223.07909534759 -970.604170056573 -351.197724956133 0.478637221700159 2810500 707.517892703574 -3175.99606051484 2106.86746868051 -1069.12859183434 782.515116341035 0.48735871432635 2811000 701.279890931637 -3228.75934133904 2088.29176460517 -1140.46757673386 -254.467833199788 0.488474875665331 2811500 701.451523697778 -3193.22558378465 2088.80285767472 -1104.42272610992 269.371929704733 0.482277772924059 2812000 716.346939756537 -3202.6749332186 2133.15886315572 -1069.51607006288 569.364992713795 0.470562092485959 2812500 716.27145963006 -3096.09013364709 2132.93409622806 -963.156037419027 330.599240451903 0.454753127787815 2813000 687.455309645399 -3193.10044774779 2047.12452222095 -1145.97592552684 202.337702479131 0.446928549788262 2813500 707.804307656438 -3033.54771556212 2107.72036350191 -925.827352060214 -85.7837461541521 0.431237406399276 2814000 699.647180847037 -2987.09370249798 2083.42983277489 -903.663869723086 412.944807339437 0.428613598550069 2814500 696.156216369473 -3097.69136211163 2073.03433667797 -1024.65702543366 -34.7773192646711 0.428259630192042 2815000 698.915794173877 -2969.98975436831 2081.25188815385 -888.737866214465 363.764027917632 0.427508772546671 2815500 702.067420413706 -3102.70739336804 2090.6368929242 -1012.07050044383 -222.757731876882 0.426032371400408 2816000 668.698411121516 -3059.3727382423 1991.26968134576 -1068.10305689654 534.833984222101 0.432037042834312 2816500 709.624729678813 -3197.94644473536 2113.14126942918 -1084.80517530618 938.946801695204 0.44136813473718 2817000 728.164230265222 -3087.48808465638 2168.34873636946 -919.139348286912 -129.541288714777 0.439764568400572 2817500 685.550860024573 -3094.64059125022 2041.45339645404 -1053.18719479617 -230.203077539939 0.438341952504027 2818000 710.632783573884 -3093.94197367354 2116.14308179337 -977.798891880171 187.002486192974 0.432623677603486 2818500 667.824922636965 -2933.90615858226 1988.6685817957 -945.237576786563 94.5815101732048 0.426283809188172 2819000 714.747478466668 -3111.14521136071 2128.39594055858 -982.749270802133 -104.688157540894 0.417545276569362 2819500 692.804025907878 -3006.73492573932 2063.05208590356 -943.682839835765 -85.7151328844226 0.410112643263223 SHAKE stats (type/ave/delta/count) on step 2820000 Bond: 1 0.957203 7.50452e-07 1000 Angle: 1 104.52 5.46643e-05 500 2820000 738.085523277542 -3084.53143046514 2197.89265279966 -886.638777665479 411.414801411708 0.407777527611379 2820500 732.533107949079 -2967.97036685381 2181.35850808222 -786.611858771589 168.158751952845 0.403806022705535 2821000 733.136685120184 -2890.19666036829 2183.1558578309 -707.040802537389 576.787582104201 0.405215858076233 2821500 688.906792175281 -2829.37116594546 2051.44678933971 -777.924376605747 300.845357764088 0.40031163747891 2822000 721.946200469506 -3024.6530687952 2149.8325054289 -874.820563366306 351.202303123621 0.400414542570292 2822500 709.420536272408 -2910.4335663196 2112.53321633299 -797.900349986616 370.174011003454 0.397475572035435 2823000 711.243247941207 -2909.22568256432 2117.96094043634 -791.264742127985 30.1223154931675 0.403062629765096 2823500 711.430905964565 -2949.00872711276 2118.5197539854 -830.488973127356 186.589820651298 0.422896813256107 2824000 734.449566364784 -3129.25069641182 2187.06539398965 -942.185302422172 -56.9991533509466 0.436922294413618 2824500 720.146482030614 -3005.14264338319 2144.47325123789 -860.669392145297 36.4955758075167 0.442985229873113 2825000 696.650043600136 -3023.23561909259 2074.50486984493 -948.730749247667 225.778485894087 0.443539497027408 2825500 704.572590672783 -3141.89485392656 2098.09686217274 -1043.79799175383 552.212488721611 0.441101926753408 2826000 702.053068978587 -3042.50899408475 2090.59415680107 -951.914837283685 85.4054820114873 0.430526257424632 2826500 699.456219171315 -3030.10712171617 2082.86118151322 -947.245940202956 237.872903330146 0.427193424323188 2827000 714.165446209244 -3048.48001805391 2126.66274788382 -921.817270170085 275.754624282555 0.416733830697564 2827500 705.229877290489 -2877.75119667804 2100.05414948197 -777.697047196067 -23.8682398574805 0.400900084501484 2828000 720.464647623496 -2877.91170861259 2145.42069404352 -732.491014569071 0.520193977533986 0.402674595159475 2828500 688.858210929415 -2916.03093543172 2051.30212268526 -864.728812746464 155.959735475699 0.408709043039272 2829000 720.217486274553 -3111.98373446208 2144.68468975165 -967.299044710423 464.132945000755 0.414362606438489 2829500 697.496683120445 -2964.72535036806 2077.0260177642 -887.69933260386 37.9381824687867 0.412299362948176 SHAKE stats (type/ave/delta/count) on step 2830000 Bond: 1 0.957217 3.84662e-07 1000 Angle: 1 104.52 2.9826e-05 500 2830000 729.653149935559 -3013.39547089387 2172.78248489973 -840.612985994142 -227.122604954915 0.403418228768461 2830500 678.180277953303 -2971.36901433069 2019.50506164676 -951.863952683924 -159.429275952267 0.397071937225695 2831000 660.065460856103 -3027.11540995794 1965.56222961838 -1061.55318033957 96.7866350266199 0.389918376154313 2831500 724.482522713572 -2942.34214721771 2157.38523996921 -784.956907248492 -65.3454445466666 0.37594074606022 2832000 706.434172178563 -2898.62720134581 2103.6403340132 -794.986867332611 141.912499512221 0.365811824272897 2832500 693.793312720702 -2834.45778900923 2065.99801310148 -768.459775907752 144.744931155117 0.361174165622692 2833000 751.536569362344 -2831.23141788339 2237.9475711389 -593.283846744491 545.375483230111 0.360810681950757 2833500 712.710349220828 -2821.89764914125 2122.32971752476 -699.567931616488 43.9391538325837 0.354023278297466 2834000 711.723578455993 -2874.85820127962 2119.3912826881 -755.466918591514 399.000884518921 0.352532835309064 2834500 693.030880109774 -2818.94091720804 2063.72761897917 -755.213298228875 -213.900433005408 0.349958661349494 2835000 637.064092140892 -2913.96347956605 1897.06808129935 -1016.8953982667 124.051790149602 0.343957216436774 2835500 739.872876451611 -2791.42526087353 2203.21508534352 -588.210175530005 -263.950032176694 0.328632535498533 2836000 717.908135294357 -2751.51555651591 2137.80783687752 -613.707719638392 238.312017635247 0.323962116936984 2836500 726.449205871093 -2685.23034898865 2163.2416865814 -521.988662407258 198.785918493792 0.320174394555938 2837000 707.744899061794 -2673.69279430289 2107.54345485167 -566.149339451214 158.133416940208 0.322420352143445 2837500 688.19904140963 -2634.58725129336 2049.33922841516 -585.2480228782 270.0916662248 0.326239654847806 2838000 666.06596440205 -2619.35985133308 1983.43070453192 -635.929146801159 156.406191446127 0.328777726745842 2838500 698.479716860919 -2714.10647623792 2079.95332438044 -634.153151857475 -34.9420491439681 0.334732168744994 2839000 717.760611060618 -2742.64903855285 2137.36853490069 -605.280503652158 495.400508890776 0.348037481626547 2839500 729.527724723059 -2901.42394558713 2172.40899003452 -729.014955552608 227.309065709255 0.356433958245042 SHAKE stats (type/ave/delta/count) on step 2840000 Bond: 1 0.957191 4.29099e-07 1000 Angle: 1 104.52 5.11757e-05 500 2840000 703.84351920076 -2842.10160177145 2095.92581182533 -746.175789946118 308.755686495875 0.360830078385024 2840500 704.086359224981 -2907.92878675832 2096.64894795009 -811.279838808231 472.591622980645 0.364867251987188 2841000 712.379612027884 -2912.8050981394 2121.34483864087 -791.460259498529 443.878271941172 0.360908314986257 2841500 693.224361234787 -2804.32917525688 2064.30377273061 -740.025402526274 102.253326789778 0.34713163176828 2842000 730.739329076301 -2808.71793187578 2176.01694090485 -632.700990970922 155.87772790362 0.336839808261977 2842500 703.204338931515 -2831.88616167066 2094.02244212997 -737.863719540681 136.604926103519 0.329046506843747 2843000 704.57031411574 -2817.31920190845 2098.09008297461 -719.229118933838 214.159238927689 0.322221109031386 2843500 730.181314423187 -2719.25632809001 2174.35526855449 -544.901059535517 27.844224827974 0.310993304784322 2844000 731.095427366949 -2691.65113956562 2177.07734080704 -514.573798758578 35.1614488262008 0.306222750525487 2844500 729.151068948719 -2754.30777551726 2171.28737345629 -583.020402060962 323.973956153783 0.307017111544949 2845000 726.171620946166 -2862.85020900821 2162.41508607538 -700.43512293283 47.2244090326432 0.307039371445073 2845500 714.092655592064 -2872.92734629131 2126.44598985559 -746.48135643572 474.622800317846 0.306461189694291 2846000 704.473641657498 -2719.14671599244 2097.80220890175 -621.344507090681 135.690873606934 0.301998195191256 2846500 716.23925196272 -2731.43237384949 2132.8381872945 -598.594186554984 292.941914538136 0.303396887914 2847000 726.058697466681 -2714.57855825671 2162.07881923629 -552.499739020418 33.0170387290037 0.306141797565727 2847500 715.474850286247 -2790.6954531609 2130.56192963124 -660.133523529666 333.700308407643 0.312835659458032 2848000 687.348564615471 -2648.15887411858 2046.80665374961 -601.352220368965 46.2900293806807 0.313586922797708 2848500 675.692606980277 -2714.25728252695 2012.09720228391 -702.160080243041 146.674917527101 0.318599464637442 2849000 673.565298164439 -2743.74068625287 2005.76243988971 -737.978246363167 27.5984304885206 0.322977702588392 2849500 725.552411990879 -2697.04495998807 2160.57118754269 -536.47377244538 177.843535241852 0.333515991234911 SHAKE stats (type/ave/delta/count) on step 2850000 Bond: 1 0.957187 1.17832e-07 1000 Angle: 1 104.52 8.73673e-06 500 2850000 738.962474534186 -2756.38395647797 2200.50406389371 -555.879892584264 245.317168470975 0.340029483000393 2850500 714.48444687489 -2831.81633336605 2127.61267739355 -704.203655972498 -97.2119300798729 0.346376330413593 2851000 714.660061259751 -2887.98775243093 2128.13562704374 -759.852125387184 -335.087342397024 0.352735359990786 2851500 705.580388812025 -2935.5348512355 2101.09791293974 -834.43693829576 166.090232073143 0.357919155525378 2852000 705.890095547076 -2729.83158724169 2102.02016671118 -627.811420530505 571.608540404228 0.363899923765473 2852500 746.064899721226 -2820.97783816039 2221.65387329023 -599.323964870158 319.773218150291 0.36667795785584 2853000 723.531434780002 -2789.94068968156 2154.55306251087 -635.387627170697 268.780971970261 0.361869149958535 2853500 721.080951451513 -2880.5399432896 2147.25594160328 -733.28400168632 124.674751711699 0.360332542851082 2854000 715.152806919975 -2909.55155195444 2129.60293947862 -779.948612475824 275.014820480055 0.366337541608578 2854500 692.900212584319 -2927.43318715514 2063.33851340116 -864.094673753983 668.631712180903 0.37599146322741 2855000 702.718569112494 -2916.56020334157 2092.57590255901 -823.98430078256 133.085280446847 0.37482856637481 2855500 704.885799229027 -2901.71339718145 2099.02954376972 -802.683853411733 -48.8935583021465 0.368419570466304 2856000 706.19496785879 -2836.23776494851 2102.92802439545 -733.309740553059 -39.6088006722401 0.358348899531651 2856500 719.150183653935 -2913.28869300408 2141.5064448001 -771.782248203983 304.633902726569 0.358429142118336 2857000 710.419481769562 -2833.46190667017 2115.50790544353 -717.954001226642 26.8464034047791 0.355718601766083 2857500 747.862524295801 -2842.48092258547 2227.00689231085 -615.474030274616 -13.935492030576 0.353911432301013 2858000 705.740039914575 -2785.57387949963 2101.5733266611 -684.000552838528 146.740197448599 0.358295365828095 2858500 711.918696350077 -2902.08562456459 2119.97231045834 -782.113314106248 -110.658588465607 0.371198231777601 2859000 700.352893721506 -2800.87451423881 2085.53132520749 -715.34318903132 513.813228510885 0.385118813301681 2859500 735.652124110566 -2947.74076461574 2190.64640560777 -757.094359007966 -115.609490238528 0.398048517764582 SHAKE stats (type/ave/delta/count) on step 2860000 Bond: 1 0.957195 1.03619e-07 1000 Angle: 1 104.52 8.32096e-06 500 2860000 713.48555813092 -3016.9110545084 2124.6381572843 -892.272897224097 -66.3091649339552 0.406649301168956 2860500 667.517155735596 -2884.32489995522 1987.75210451772 -896.5727954375 -50.0373051553 0.401230591734264 2861000 710.307562512637 -2843.46269352242 2115.17462900774 -728.288064514671 231.986054635892 0.396066268779535 2861500 705.390188643408 -2936.28617064764 2100.53152931619 -835.754641331454 187.66281943551 0.397656891968796 2862000 695.630330893463 -2968.53569639497 2071.46833953065 -897.067356864327 277.40611086498 0.401111730039178 2862500 704.296613824496 -3006.59814929279 2097.27505024436 -909.323099048431 -77.0346460094991 0.399954628599423 2863000 725.144286633094 -2914.46574142941 2159.35585991871 -755.109881510703 -275.112675841302 0.396381819218371 2863500 716.438948999181 -2879.82849736598 2133.43285096881 -746.395646397176 375.785328954733 0.398457630252588 2864000 727.343246401525 -3002.5301696793 2165.90398661462 -836.626183064685 424.315814633203 0.402740808193556 2864500 702.663572533672 -3045.19033456325 2092.41213213849 -952.778202424751 23.2615936724638 0.409009438209873 2865000 692.125006561453 -3036.59900694343 2061.03008223928 -975.568924704155 186.944313323971 0.414524716600102 2865500 718.419531455936 -3084.34410714981 2139.33068732067 -945.013419829144 238.9566555761 0.428180834785255 2866000 707.282721237379 -2998.06965210235 2106.16716821207 -891.902483890278 76.9385088394973 0.439633601588691 2866500 698.186886585189 -3099.28217193089 2079.08132582303 -1020.20084610786 136.950762894837 0.451478542582848 2867000 652.051697647965 -2996.35289517077 1941.69861121515 -1054.65428395562 29.699938918977 0.462347001950101 2867500 694.433532558437 -3172.77026871029 2067.90447845428 -1104.86579025601 231.619217036651 0.469893338136974 2868000 682.487590427118 -3118.74434907204 2032.33150267689 -1086.41284639515 133.406483297587 0.47254936150844 2868500 689.949297428714 -3236.90479205768 2054.55119196618 -1182.3536000915 217.942115655302 0.479538157234973 2869000 681.906961364063 -3288.30123724118 2030.60248847536 -1257.69874876582 -16.142268014709 0.48414705336978 2869500 680.07124443231 -3308.59557004555 2025.13603691972 -1283.45953312584 -120.371669479582 0.483718987896774 SHAKE stats (type/ave/delta/count) on step 2870000 Bond: 1 0.957207 1.3209e-07 1000 Angle: 1 104.52 1.42719e-05 500 2870000 714.911053868631 -3213.99571736013 2128.88304017348 -1085.11267718665 -12.1487199905808 0.479886751466686 2870500 708.702975129513 -3223.07053268239 2110.39644178022 -1112.67409090217 233.418346454644 0.478935540064264 2871000 721.296967499267 -3290.1921146137 2147.89920050658 -1142.29291410712 385.344589686284 0.47998236570173 2871500 714.043815328866 -3209.37582241621 2126.30055189176 -1083.07527052445 249.946486050586 0.478456952577738 2872000 705.288929430485 -3222.73341094518 2100.22999667113 -1122.50341427405 676.306627417835 0.487150224351129 2872500 731.594054393118 -3285.52538985257 2178.5621669454 -1106.96322290717 685.498699938471 0.490157593904273 2873000 692.164458423744 -3221.17542767963 2061.14756314838 -1160.02786453125 422.840746812592 0.478584789708328 2873500 695.193886904039 -3138.39102255634 2070.16868385734 -1068.22233869901 220.440777396812 0.464051334451126 2874000 710.689203724825 -3149.30529399038 2116.31109136857 -1032.99420262181 458.396126198282 0.459419971888486 2874500 715.613340337172 -3074.27876410783 2130.97432935432 -943.304434753511 141.98787436271 0.452969858192015 2875000 681.441403208523 -3003.28045609753 2029.2161357869 -974.064320310638 871.934538138676 0.45399109601445 2875500 693.140254021137 -3065.0152588759 2064.05331581051 -1000.96194306539 -316.247246865692 0.445996195900887 2876000 693.045010156829 -3106.76690859081 2063.76969584645 -1042.99721274436 37.7054049241278 0.445194057150399 2876500 701.263510996018 -3063.20137749 2088.24298795394 -974.958389536064 301.601124507788 0.438288442711451 2877000 674.907245016753 -3096.9684804513 2009.75852846499 -1087.20995198632 173.163758598927 0.430788183593005 2877500 682.98537781031 -3024.81715134098 2033.81382850184 -991.003322839138 -280.578463774225 0.423467991529421 2878000 676.880957538726 -2988.11695319086 2015.63590732417 -972.481045866688 131.891810428008 0.41678624437601 2878500 701.791419092854 -2942.64563551186 2089.81500812071 -852.830627391152 192.815872414872 0.407352941242652 2879000 667.959703925929 -2867.70189097647 1989.06993745898 -878.63195351749 -145.992199242035 0.398169933373377 2879500 699.080974420345 -2959.01012439907 2081.74376672164 -877.266357677432 218.814409484643 0.396545076689542 SHAKE stats (type/ave/delta/count) on step 2880000 Bond: 1 0.957207 5.51316e-07 1000 Angle: 1 104.52 4.34522e-05 500 2880000 698.942409250992 -2877.27068081697 2081.3311433087 -795.939537508264 -24.2222832050905 0.391382775630508 2880500 708.832781968297 -2994.40809866616 2110.7829843803 -883.625114285868 119.432680986112 0.384274059192536 2881000 724.43242003392 -2969.96861942459 2157.23604274475 -812.732576679842 136.39685731785 0.368664913435825 2881500 692.789491697735 -2840.68610208458 2063.00880550761 -777.677296576971 -225.717639224624 0.355172905601528 2882000 687.164832551707 -2855.4992608783 2046.25953103782 -809.23972984048 233.701788753391 0.353680041800377 2882500 686.169219938665 -2797.44056433891 2043.29476668704 -754.14579765187 216.529849481644 0.34960465578417 2883000 691.015266057247 -2784.06740397544 2057.7254645171 -726.34193945834 375.01780331096 0.339133988232648 2883500 733.123876141137 -2703.95992851346 2183.11771487856 -520.842213634902 207.954288876585 0.32850434152198 2884000 707.638754192485 -2712.90453803981 2107.22737355617 -605.677164483636 264.697783896757 0.324934710884635 2884500 684.986238126685 -2729.60936605297 2039.772048857 -689.837317195978 96.2043585194776 0.319706139299408 2885000 706.871249664766 -2695.76394296301 2104.94187613174 -590.82206683127 192.736141246623 0.320884410836303 2885500 720.832948072492 -2781.2496332696 2146.51742988963 -634.732203379976 380.667319925113 0.320495396088897 2886000 721.730465622383 -2618.20061793401 2149.19008389306 -469.010534040949 7.3288386550617 0.315680122538152 2886500 716.644866341835 -2580.86720318702 2134.04603765277 -446.821165534241 355.052762261966 0.312363837840606 2887000 740.645965328577 -2607.11598932782 2205.51721200643 -401.598777321387 -27.1154541467366 0.309110147577516 2887500 703.937345917095 -2593.60929834762 2096.20521176472 -497.404086582897 64.4201253657752 0.307132603251141 2888000 706.141640655437 -2565.79897758293 2102.76922509002 -463.029752492902 242.696900330773 0.306651991383569 2888500 694.786819513298 -2573.06914323539 2068.95650667856 -504.112636556831 169.810531551596 0.303666866939102 2889000 700.986392338237 -2585.26573351688 2087.41777591186 -497.84795760502 10.4197815882848 0.29775788833453 2889500 692.50668425747 -2469.14666291154 2062.16665324272 -406.980009668821 234.987751398321 0.290343103251054 SHAKE stats (type/ave/delta/count) on step 2890000 Bond: 1 0.95723 7.1138e-08 1000 Angle: 1 104.52 3.63817e-06 500 2890000 694.820851399651 -2455.05245299797 2069.05784782483 -385.99460517314 -6.70564487191676 0.275371012563446 2890500 697.82748445216 -2436.46733692034 2078.0110876424 -358.456249277949 384.30097120019 0.262907031430518 2891000 684.597730885116 -2319.15359590811 2038.61514063312 -280.538455274989 15.353303614615 0.256792260910083 2891500 719.437111520505 -2430.42274827501 2142.36086699093 -288.061881284084 94.5141536085659 0.258709419351003 2892000 704.852147413339 -2479.89532335627 2098.92933440899 -380.965988947282 1.42106661577225 0.263603662205052 2892500 715.095224262723 -2443.28409304313 2129.43146815814 -313.852624884986 149.63262023217 0.267812400773142 2893000 693.147196993008 -2506.92240312559 2064.07399079516 -442.848412330425 137.413488012356 0.271743262477572 2893500 718.000983603827 -2598.77212712455 2138.08432328834 -460.687803836218 292.592030198287 0.279049097696246 2894000 719.947859003584 -2553.45516022343 2143.88178578027 -409.573374443155 131.122807816746 0.280532635978987 2894500 692.338470467476 -2567.65345150448 2061.66574130031 -505.987710204175 -19.2981557576541 0.279940787435507 2895000 693.285371992591 -2546.58749870809 2064.48545234915 -482.102046358938 46.984876223092 0.277571975338188 2895500 700.728118974798 -2589.74728222225 2086.64868193832 -503.098600283932 136.705988150544 0.273520445929718 2896000 711.292337227674 -2448.18409443017 2118.10711994894 -330.076974481231 13.045057918691 0.267895052419308 2896500 712.263381735464 -2469.09955483882 2120.99872467753 -348.100830161291 237.470278400405 0.266815877385086 2897000 699.652973553977 -2464.81927924784 2083.447082467 -381.372196780848 222.483733903075 0.267745025187683 2897500 706.922734321651 -2423.80575981127 2105.09518864842 -318.710571162856 246.321207388068 0.266216262318785 2898000 720.658581965242 -2493.65902492402 2145.998197397 -347.660827527016 30.906544484082 0.262255356120415 2898500 723.885670199128 -2427.06112758589 2155.60791509977 -271.453212486124 77.3862610312317 0.252849947075707 2899000 686.669422012207 -2413.88965771981 2044.78428304752 -369.105374672294 253.71489457705 0.238551385177135 2899500 691.880883281149 -2373.25666792301 2060.30312479704 -312.953543125975 73.7516051707494 0.229977732816993 SHAKE stats (type/ave/delta/count) on step 2900000 Bond: 1 0.957206 1.76838e-07 1000 Angle: 1 104.52 1.92114e-05 500 2900000 675.097984856484 -2315.48971925565 2010.32651913696 -305.163200118686 282.124201981933 0.225539443131281 2900000 675.09798 -2315.4897 2010.3265 -305.1632 282.1242 0.22553944 15.317707 14.696294 15.235816 2900500 697.877310003597 -2247.86914361917 2078.15945962636 -169.709683992812 188.371588559178 0.221875900504715 2901000 731.293678925214 -2286.42194345527 2177.66770009411 -108.754243361157 208.973394792325 0.215612145262131 2901500 721.800479995352 -2237.99310899409 2149.3985747401 -88.5945342539903 232.934351940244 0.209994805135323 2902000 685.725821564058 -2298.6165797632 2041.97440204219 -256.642177721011 224.430567049457 0.207369313941544 2902500 691.027321541938 -2299.07381213908 2057.76136369191 -241.312448447161 -85.3984875396302 0.206164356863168 2903000 687.696876781875 -2212.56327114734 2047.84386790336 -164.719403243986 191.652276484191 0.205337276260323 2903500 684.649232411517 -2251.85252087596 2038.76850338434 -213.084017491623 123.495688085206 0.202139874421596 2904000 713.486640381733 -2281.17678156561 2124.64138004241 -156.535401523191 46.8276213021221 0.20063371150231 2904500 682.274428727942 -2146.94084321201 2031.69674353625 -115.244099675764 58.3857138492853 0.20067103297022 2905000 715.179447991172 -2188.78497513742 2129.68227203941 -59.1027030980044 153.164918524277 0.203351301651178 2905500 725.771240255575 -2239.07727929385 2161.22282074783 -77.8544585460249 278.190964229189 0.206795790851959 2906000 715.142568355358 -2288.4001466199 2129.57245078153 -158.827695838378 207.319632646688 0.213204610585792 2906500 719.591992713491 -2280.75140363037 2142.82207673612 -137.929326894248 110.575304615613 0.219548613944725 2907000 742.633525511806 -2406.79777286491 2211.43582683621 -195.361946028696 107.727679847739 0.225615792651085 2907500 722.912887235507 -2401.15769227364 2152.71113354657 -248.446558727073 202.632829736534 0.230694888558885 2908000 726.849409525469 -2380.70040656909 2164.43342472533 -216.266981843759 246.337326067956 0.235550034492667 2908500 691.573862933429 -2439.75293548105 2059.38887062834 -380.364064852707 326.919506875025 0.237945971808721 2909000 718.818498614287 -2302.96872545455 2140.51874339058 -162.449982063966 -9.8808458851079 0.23596765213249 2909500 702.332832030307 -2285.27071590474 2091.42724339674 -193.843472508003 165.502211057891 0.236554748696044 SHAKE stats (type/ave/delta/count) on step 2910000 Bond: 1 0.957204 3.58688e-07 1000 Angle: 1 104.52 5.11508e-05 500 2910000 692.106035831986 -2303.7752546929 2060.97359064637 -242.801664046526 155.85937534472 0.23571863536401 2910500 671.616628136368 -2272.39104296558 1999.9596333011 -272.431409664479 578.108707422051 0.234542791273187 2911000 685.714358434816 -2188.61181754049 2041.94026680075 -146.671550739741 114.560369156648 0.226363923279946 2911500 693.05492379471 -2206.32049267264 2063.79921696721 -142.521275705432 216.765134709625 0.219242086419862 2912000 692.612630244926 -2219.36054597655 2062.48214230202 -156.878403674534 203.30651004384 0.211456452841683 2912500 686.757291313734 -2203.53057756368 2045.0459428229 -158.484634740783 36.0350016189862 0.205665801351711 2913000 711.16184524914 -2198.74362751393 2117.71853711969 -81.0250903942474 99.8686604994431 0.203972272278421 2913500 720.604047446461 -2233.84388624901 2145.83580291239 -88.0080833366187 219.660508813023 0.205284974815652 2914000 723.025725327563 -2185.97540523619 2153.04714611647 -32.9282591197161 246.69096091565 0.204882932394081 2914500 730.512050733523 -2232.58898165102 2175.34014481012 -57.2488368409008 83.0584855709473 0.202642735448022 2915000 712.760650687038 -2215.44284343085 2122.47950670165 -92.9633367291999 363.550702960805 0.200173094762457 2915500 725.412690590773 -2226.31512350801 2160.15512107201 -66.1600024360014 65.867499091773 0.191773078310327 2916000 724.180086762383 -2068.02299442697 2156.48463735055 88.4616429235839 230.355166934872 0.182833153372313 2916500 714.416038788863 -2126.67479305163 2127.40896979473 0.734176743101216 261.311893642393 0.179572718372287 2917000 719.371922917445 -2057.72131221027 2142.16674646262 84.4454342523554 224.477163869306 0.177259818523788 2917500 731.036331324961 -2066.98147556099 2176.90136288524 109.919887324254 179.057160109821 0.174849616921133 2918000 721.837953244867 -2047.50093062961 2149.51016367823 102.009233048621 115.33894296606 0.175303823783023 2918500 715.08752544346 -1962.04613256906 2129.40854238902 167.362409819969 352.826949174077 0.179641546200863 2919000 710.833608304916 -2113.86199693389 2116.74110354954 2.87910661565274 81.2727109720204 0.186132000456849 2919500 717.284171576403 -2245.95112964656 2135.94977947352 -110.00135017304 227.534984893804 0.19205551684968 SHAKE stats (type/ave/delta/count) on step 2920000 Bond: 1 0.957183 1.59905e-07 1000 Angle: 1 104.52 2.1595e-05 500 2920000 730.955032192584 -2174.15401793856 2176.65926795167 2.50525001311553 44.4093971180775 0.195191754013649 2920500 716.932026387428 -2196.3206842055 2134.90115123309 -61.4195329724134 292.372758159372 0.199614107305107 2921000 729.396252327266 -2131.98586701033 2172.01748769008 40.031620679752 130.536904206439 0.202347176650597 2921500 716.053080105835 -2214.10375583843 2132.28379929542 -81.8199565430182 204.111924308381 0.207385328354645 2922000 690.985801716605 -2252.91195998431 2057.637724742 -195.274235242312 151.040692631396 0.211029201317989 2922500 716.32373927222 -2311.65744418216 2133.08977607514 -178.567668107029 214.512567394292 0.215448112083439 2923000 726.494745951006 -2277.67058960353 2163.37729716295 -114.293292440584 87.248499884472 0.218609154870699 2923500 726.987497035774 -2332.65310866197 2164.84462575119 -167.808482910775 367.342768674417 0.221041766573698 2924000 735.069000298629 -2292.91007268162 2188.90996247007 -104.000110211547 204.210800694429 0.217303240753841 2924500 726.128614283977 -2258.83753468104 2162.2870195792 -96.5505151018342 235.361188134622 0.215037373296091 2925000 687.573423150815 -2199.03905801068 2047.47624407101 -151.562813939664 70.3529770576449 0.213223740559333 2925500 700.060421693894 -2299.78309303679 2084.6603934518 -215.122699584989 107.036492731741 0.210215475095086 2926000 738.857031278158 -2237.63582363357 2200.19007188275 -37.4457517508145 176.094953763782 0.204127557414828 2926500 733.787104797526 -2205.35270123043 2185.09269656433 -20.2600046660968 187.077740245441 0.199312620658891 2927000 711.68006074203 -2290.69283677502 2119.26169436701 -171.431142408007 51.5669616380934 0.194139387207369 2927500 691.910083674973 -2167.89564649682 2060.39007858358 -107.505567913237 -8.26013782992296 0.192172180321745 2928000 683.970452634363 -2210.69444090229 2036.74721311644 -173.947227785847 254.140614958301 0.191059753692466 2928500 716.464935349025 -2136.50010227268 2133.51023388121 -2.98986839146528 64.8621591414333 0.185906531690476 2929000 722.961648061159 -2047.30583276827 2152.85633495896 105.550502190685 -118.268202445364 0.180084684330191 2929500 712.473196608192 -1921.09195273773 2121.62351754052 200.531564802792 200.81914072252 0.178450041118061 SHAKE stats (type/ave/delta/count) on step 2930000 Bond: 1 0.957197 3.90735e-07 1000 Angle: 1 104.52 4.56776e-05 500 2930000 730.725103812227 -1987.78376053355 2175.97458049755 188.190819963998 230.01014856177 0.178007417421172 2930500 666.912702912835 -2035.05516757713 1985.95214722793 -49.1030203492064 228.497701360031 0.180015477629701 2931000 688.651303890745 -2142.28694002589 2050.68598885555 -91.6009511703337 62.0238501138918 0.185557471688019 2931500 665.926972944112 -2092.13029957309 1983.01681170437 -109.113487868718 155.501777384908 0.193019606335082 2932000 704.880959916269 -2090.23446942723 2099.01513312269 8.78066369546423 -21.6703646226825 0.201910316759633 2932500 710.130022511836 -2144.68291124256 2114.6459452021 -30.0369660404649 67.973428771991 0.206214557000024 2933000 719.356646696427 -2202.11995725746 2142.121256485 -59.998700772454 -46.9835036802724 0.208070798034596 2933500 706.144576410083 -2133.89871209067 2102.77796726605 -31.1207448246146 60.6640503743566 0.210751792253441 2934000 692.541991612697 -2162.69293320367 2062.2717925175 -100.421140686178 115.98192043796 0.213587077869752 2934500 694.245858198622 -2183.92127804304 2067.34561625804 -116.575661785002 56.9835061521154 0.217015888294503 2935000 697.347628884116 -2186.15980436803 2076.58215970092 -109.577644667106 288.15484640042 0.220689280530599 2935500 739.126372622584 -2267.75637625109 2200.99212441371 -66.7642518373827 72.7894187255097 0.222760789199429 2936000 705.701004194635 -2260.39647434252 2101.45708495286 -158.939389389656 224.573267138442 0.224833847141641 2936500 751.098029252847 -2284.86684813777 2236.64167357795 -48.2251745598196 120.964401853367 0.22413383121342 2937000 723.730035461544 -2284.33987585168 2155.14446142744 -129.195414424241 217.021812545756 0.224129727024233 2937500 726.472823371629 -2370.55579228402 2163.31201546507 -207.243776818955 135.50300489543 0.226669430839392 2938000 700.667403297078 -2349.3277721376 2086.46788101788 -262.859891119722 274.015280494157 0.228691928930748 2938500 735.421173551743 -2480.49834074842 2189.95867428072 -290.539666467693 230.774442382965 0.232891350245322 2939000 698.524936687814 -2397.93497993315 2080.0879813032 -317.846998629951 315.881189006662 0.236892862613679 2939500 728.976545124827 -2530.21395530576 2170.76767131044 -359.446283995318 112.88500836611 0.240080541400855 SHAKE stats (type/ave/delta/count) on step 2940000 Bond: 1 0.957167 1.57639e-07 1000 Angle: 1 104.52 1.45083e-05 500 2940000 729.459417621694 -2417.85539714219 2172.20558315078 -245.649813991407 266.463175828107 0.247053811382868 2940500 705.443049836211 -2381.25236324861 2100.68894092178 -280.563422326837 175.974377453577 0.255204810098406 2941000 697.200223616647 -2558.96001354025 2076.14321198533 -482.816801554922 140.865475825708 0.264611864858477 2941500 695.594686220407 -2520.52316512087 2071.36219578097 -449.160969339902 -88.8688229851884 0.273603985528316 2942000 683.771322474597 -2550.88915256903 2036.15423750414 -514.734915064898 251.004812624911 0.283629899443848 2942500 692.654050530646 -2646.59043011755 2062.60548483996 -583.984945277592 181.709831136441 0.289667076697036 2943000 715.143004329677 -2525.54810551269 2129.5737490386 -395.974356474085 -46.5543111014647 0.28822018851477 2943500 717.301421585809 -2547.33246582657 2136.00114705592 -411.331318770647 124.103731729094 0.289646775608901 2944000 733.793913033714 -2509.815487915 2185.11297032912 -324.702517585881 254.791748509828 0.287118294633157 2944500 725.31560539335 -2549.03671594468 2159.86601793235 -389.170698012322 -34.9803829813997 0.284870075490936 2945000 713.63311187007 -2632.68297418472 2125.0775471232 -507.605427061513 -73.1347246479144 0.284952341607108 2945500 706.136332712355 -2589.28436471811 2102.75341894191 -486.530945776201 248.589769588367 0.29231124386637 2946000 710.042557993385 -2692.37642558044 2114.38549080159 -577.990934778847 554.806660242395 0.305714253479821 2946500 726.514496713661 -2728.29071883749 2163.4361115615 -564.85460727599 287.382819007073 0.310645647319978 2947000 730.198570068617 -2696.39517552417 2174.40665292001 -521.988522604165 32.5703345213361 0.306869943762614 2947500 705.702104919369 -2594.95606217375 2101.46036272316 -493.495699450589 244.382213345746 0.306777217139698 2948000 701.200229406726 -2721.78599101993 2088.054546187 -633.731444832929 116.415256662645 0.30684733880211 2948500 723.047266679437 -2778.49505359851 2153.11129258395 -625.38376101456 73.0672017931985 0.31152881902853 2949000 701.767535240144 -2672.05199984044 2089.74388608574 -582.308113754698 285.779970751086 0.321961267334701 2949500 706.438998925452 -2767.55960847866 2103.65470724122 -663.904901237442 -21.1881414425853 0.340274446860662 SHAKE stats (type/ave/delta/count) on step 2950000 Bond: 1 0.957192 2.11359e-07 1000 Angle: 1 104.52 1.57639e-05 500 2950000 714.008675138239 -2822.55375877217 2126.19591040461 -696.357848367561 173.376966514584 0.35334484946787 2950500 696.212424733666 -2773.82356560668 2073.2017155884 -700.621850018275 114.191742828593 0.355816805832339 2951000 701.260004496694 -2793.72906930669 2088.23254619772 -705.496523108967 333.885231180462 0.349210801495807 2951500 723.374293886972 -2799.43888344998 2154.08512376481 -645.353759685167 193.618117125307 0.346502004734778 2952000 710.092287525056 -2909.05418682826 2114.53357685509 -794.520609973166 444.141992585825 0.349369004651276 2952500 709.004323519994 -2812.55476626087 2111.29380582881 -701.260960432066 -32.1356050390747 0.342072951614781 2953000 700.032029779327 -2707.09833396491 2084.57584717843 -622.522486786483 -303.915288324423 0.329207935277794 2953500 728.075303735342 -2781.82056975532 2168.08392834858 -613.736641406741 -259.501500753821 0.319261727468749 2954000 685.664418670039 -2666.42823933463 2041.79155470896 -624.636684625668 17.7071584618782 0.313691568728925 2954500 681.771445772184 -2830.89760109712 2030.19894618339 -800.698654913729 285.702778109361 0.312845323692362 2955000 743.827247748699 -2709.45127734046 2214.99052781761 -494.460749522847 141.994105823191 0.310513837692019 2955500 673.579163641643 -2761.57801291843 2005.80372891315 -755.774284005284 573.720670386804 0.311974741174281 2956000 727.413070352711 -2749.84765656085 2166.11191041811 -583.735746142741 442.991903419763 0.312673027307366 2956500 734.772597307239 -2715.10907353211 2188.0273249755 -527.081748556608 144.960464054275 0.31090056139562 2957000 707.140811619492 -2575.78501549247 2105.7445856025 -470.040429889968 423.806380860414 0.309349169800615 2957500 682.055946049543 -2654.15119549397 2031.04613942809 -623.105056065881 -16.1504633908489 0.308280680401371 2958000 704.396210202845 -2727.54361388818 2097.571631252 -629.97198263618 -37.5300001706465 0.308609536674428 2958500 741.49474921838 -2613.53043676065 2208.04474549188 -405.485691268768 -57.2345615527395 0.311085755873312 2959000 729.354714562546 -2745.85863132674 2171.89379531974 -573.964836007008 23.5979844677871 0.311898855672909 2959500 710.94996424968 -2687.45998969991 2117.0875916841 -570.37239801581 88.8913712211541 0.316526966142099 SHAKE stats (type/ave/delta/count) on step 2960000 Bond: 1 0.957183 1.4576e-07 1000 Angle: 1 104.52 9.05768e-06 500 2960000 746.294214996157 -2694.61253703298 2222.33673502109 -472.275802011888 122.430399839385 0.323946395868221 2960500 704.284880637163 -2666.54209609164 2097.24011081604 -569.3019852756 323.833716566331 0.328606401966392 2961000 716.231884014207 -2697.5729682213 2132.81624680198 -564.756721419318 1.58955300918653 0.327681520418878 2961500 706.742660872997 -2701.60202521334 2104.55896066768 -597.043064545662 287.890460547082 0.336332752887723 2962000 706.39382620874 -2765.35671226901 2103.52019060455 -661.836521664469 270.793472321018 0.343906823023428 2962500 709.495711872841 -2735.77100233036 2112.75707643409 -623.013925896273 157.044134502961 0.348243086665634 2963000 711.949260925091 -2820.19057877521 2120.06332654353 -700.127252231683 118.088927539492 0.353758895592054 2963500 707.889828810777 -2802.00773985239 2107.97503089593 -694.032708956456 99.0030162548613 0.354947151782242 2964000 701.57893987574 -2721.87684051456 2089.1822812951 -632.69455921946 34.7735456201164 0.351842558862733 2964500 732.645392287606 -2686.85135978377 2181.69287166867 -505.158488115102 85.8952428703386 0.34075426971599 2965000 710.559176714756 -2628.13399585943 2115.923893136 -512.210102723433 399.995177723975 0.334543355492092 2965500 711.322788526232 -2755.58694833469 2118.19779871618 -637.389149618507 364.972856107952 0.331285923202629 2966000 729.089558871739 -2785.98408493556 2171.10420695051 -614.879877985049 99.0359609161805 0.322836271139253 2966500 730.446328133305 -2731.96204971818 2175.14443412947 -556.817615588714 304.875199788791 0.311960016926823 2967000 726.657384353074 -2701.05814374352 2163.86160655217 -537.196537191348 522.704120990754 0.304075726116728 2967500 687.763286857335 -2634.88763868897 2048.04162576789 -586.846012921077 293.401756833501 0.296996093545699 2968000 694.180952984145 -2668.90899484586 2067.15233961254 -601.756655233314 50.8091067508614 0.290293704668316 2968500 675.102523167785 -2667.11051398896 2010.34003345305 -656.770480535911 181.704040057573 0.287964831526093 2969000 695.092464871593 -2742.54363278743 2069.86666636355 -672.67696642388 225.863741951161 0.286915388731516 2969500 726.201907938507 -2556.87178668691 2162.50527556676 -394.366511120149 326.567396763282 0.28159127254512 SHAKE stats (type/ave/delta/count) on step 2970000 Bond: 1 0.957201 2.11197e-07 1000 Angle: 1 104.52 2.11304e-05 500 2970000 713.029214152754 -2535.6838143933 2123.27924284264 -412.404571550657 60.2828466316079 0.278411330397466 2970500 697.549813247869 -2565.30819936612 2077.18423021117 -488.123969154951 221.089088846055 0.279089377797404 2971000 708.636890087726 -2610.45946103326 2110.19965181046 -500.2598092228 283.007408897564 0.278783484618124 2971500 728.581884912691 -2575.11997837717 2169.5924405909 -405.527537786269 436.191023239103 0.275999480705142 2972000 723.166960357786 -2506.74817832784 2153.46771991918 -353.280458408663 163.568005018857 0.272906642517937 2972500 721.487760570588 -2608.94553964348 2148.46734969314 -460.478189950339 163.808576285815 0.269112483571562 2973000 737.570845504643 -2612.8660516883 2196.36003027837 -416.506021409924 39.8074628000567 0.262353926814619 2973500 699.609068117473 -2526.77183984329 2083.31633957438 -443.455500268911 65.4162973454358 0.257205467675299 2974000 698.31706744088 -2603.04113288907 2079.46898218159 -523.572150707481 32.5794218108591 0.257379366608294 2974500 726.444425450043 -2527.08840964939 2163.22745130382 -363.860958345574 286.883356107138 0.256676371085318 2975000 673.813445079668 -2536.19543359531 2006.50137902968 -529.694054565634 -124.415653036004 0.249907320908688 2975500 696.400650360859 -2490.37163041521 2073.76221936476 -416.60941105045 -80.623334065401 0.245505834346879 2976000 701.973544004182 -2452.62588724405 2090.35734500698 -362.268542237071 -8.23050338995784 0.247011417248898 2976500 701.315431632968 -2530.85504459027 2088.39759874481 -442.457445845467 151.533459315443 0.252042861907987 2977000 712.960437913398 -2458.72111709157 2123.07443894607 -335.646678145496 3.91614633044307 0.259177322582446 2977500 705.370942006445 -2433.50812517801 2100.47421611787 -333.033909060138 375.657106239993 0.272173845361754 2978000 702.206361763708 -2518.8475172452 2091.05063653888 -427.796880706324 -7.82818574801007 0.279209595162953 2978500 693.039355787577 -2571.04150072239 2063.75285810036 -507.288642622036 56.2018336581689 0.284940327137139 2979000 705.923692035627 -2535.30955912852 2102.12021131715 -433.189347811373 76.5001172335523 0.288092186243804 2979500 706.532039262128 -2519.3092333481 2103.93176547627 -415.377467871831 133.749784552738 0.289885595356804 SHAKE stats (type/ave/delta/count) on step 2980000 Bond: 1 0.957194 4.4362e-07 1000 Angle: 1 104.52 3.45846e-05 500 2980000 727.42740636652 -2682.21506374928 2166.15460061921 -516.060463130067 106.876606264533 0.292636563842753 2980500 712.459967306466 -2702.12852851348 2121.58412293902 -580.544405574465 528.980160714396 0.291613435079076 2981000 694.777992872307 -2601.25619356054 2068.93022244893 -532.325971111612 17.0777386630094 0.278835265955127 2981500 687.231744259001 -2645.37097794683 2046.45878267629 -598.912195270541 4.08149583528588 0.272258491536364 2982000 701.196367033739 -2473.41063043824 2088.04304469978 -385.367585738458 496.6612223179 0.264252417954505 2982500 705.840330670479 -2439.7631010784 2101.87197540653 -337.891125671873 314.584705927633 0.25508059211471 2983000 679.649307813208 -2560.39858929586 2023.87958171795 -536.51900757791 1.30152202247266 0.252900459989877 2983500 695.188774921064 -2388.30724678875 2070.15346124496 -318.153785543785 214.126452404052 0.253211971038869 2984000 718.970522385233 -2439.56208361526 2140.97144422087 -298.590639394387 59.9758485856672 0.248613856841923 2984500 678.344806528896 -2376.08398057901 2019.99499964997 -356.088980929037 144.958529081078 0.244017741877606 2985000 694.511820784223 -2278.3111894132 2068.13760742217 -210.17358199103 319.616870215766 0.242200430599917 2985500 690.732339634727 -2331.03184204188 2056.88295794336 -274.148884098521 -116.055489739983 0.238278498588617 2986000 689.931611968494 -2305.31989746214 2054.49852768562 -250.821369776522 212.860461589699 0.236277860796586 2986500 689.57226903038 -2295.06106967798 2053.42846577733 -241.632603900651 219.502163829026 0.234150938488313 2987000 720.494188463266 -2253.9344449586 2145.50866161996 -108.425783338639 -77.0247956685646 0.225618228548305 2987500 678.382271487838 -2206.84741507784 2020.10656390018 -186.740851177658 301.500511800895 0.215936905169794 2988000 663.955728240753 -2172.50458898966 1977.14678158761 -195.357807402046 108.338753888788 0.205980443138801 2988500 744.04419009694 -2220.03281654901 2215.63654508559 -4.39627146342809 45.8744987226059 0.201418075118706 2989000 708.32182445057 -2152.5778259154 2109.26144014364 -43.3163857717591 141.117148488971 0.200402213888609 2989500 709.120752512757 -2130.4395480187 2111.64051148783 -18.7990365308665 93.826242213652 0.199620228503561 SHAKE stats (type/ave/delta/count) on step 2990000 Bond: 1 0.957203 1.71469e-07 1000 Angle: 1 104.52 1.84111e-05 500 2990000 710.078208820046 -2132.80021026356 2114.49165287565 -18.3085573879039 275.958356083206 0.199789246518684 2990500 740.4655188696 -2169.41885667785 2204.97987326464 35.5610165867902 249.66852355629 0.198346279995221 2991000 724.199155552495 -2177.53098160894 2156.54142095132 -20.989560657626 318.271238527073 0.192478092393081 2991500 700.114772604234 -2112.97251215349 2084.82224118183 -28.1502709716547 174.069156415139 0.181580233105225 2992000 706.374344557202 -2128.32277037124 2103.46217757295 -24.8605927982881 174.354012953129 0.1777266243418 2992500 708.089246511798 -2145.75782342844 2108.568862757 -37.1889606714417 333.753695616367 0.176040830975864 2993000 748.623208344956 -2127.61454861353 2229.27207951479 101.657530901261 149.397551007362 0.172096203726154 2993500 704.79709798853 -2071.18555053929 2098.76540662215 27.5798560828616 229.545647010838 0.169464362495392 2994000 732.040974988316 -2066.3047683388 2179.89302016171 113.588251822915 236.015865806737 0.166650201066824 2994500 705.680128999331 -2034.73159307511 2101.3949221859 66.6633291107887 136.839030089421 0.162486720028618 2995000 730.48582882666 -2038.47977784031 2175.26206044914 136.78228260883 192.149734705116 0.159687434537881 2995500 739.517259456372 -2141.85314664423 2202.15611865687 60.3029720126451 118.055795417187 0.157297577580872 2996000 707.232954358346 -2029.02319034125 2106.01897094451 76.9957806032562 149.626815071605 0.153699188744236 2996500 708.421323430219 -2048.50582246792 2109.55773111458 61.0519086466675 154.694338040227 0.150784946541465 2997000 724.095371225256 -1931.21577518143 2156.23236894702 225.016593765587 84.2048559096299 0.147834333086723 2997500 717.561701021195 -1860.77800370524 2136.77621476917 275.998211063937 91.9504625483576 0.144288417869715 2998000 691.432417232099 -1889.08049591243 2058.96766948305 169.887173570623 122.346670093848 0.142279182006099 2998500 691.018742687019 -1872.44728688442 2057.73581732689 185.288530442474 120.658914054334 0.142076733356886 2999000 700.861418269313 -1996.62866677273 2087.04562447519 90.4169577024609 40.3317598205068 0.145460719604325 2999500 701.390435729086 -1908.97195344021 2088.62094813534 179.648994695134 196.146317937084 0.151249190098948 SHAKE stats (type/ave/delta/count) on step 3000000 Bond: 1 0.957179 2.73693e-07 1000 Angle: 1 104.52 2.56676e-05 500 3000000 698.696711667204 -2047.82707570826 2080.59949785951 32.7724221512567 177.837501492098 0.157189097907534 3000000 698.69671 -2047.8271 2080.5995 32.772422 177.8375 0.1571891 15.358338 14.657453 15.265975 Loop time of 1999.72 on 8 procs for 1000000 steps with 1500 atoms Performance: 21.603 ns/day, 1.111 hours/ns, 500.069 timesteps/s, 750.104 katom-step/s 92.3% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.24 | 236.74 | 249.63 | 60.0 | 11.84 Bond | 1.1787 | 1.198 | 1.211 | 1.0 | 0.06 Kspace | 1125.7 | 1138.3 | 1157.8 | 27.3 | 56.92 Neigh | 14.477 | 14.485 | 14.491 | 0.1 | 0.72 Comm | 32.04 | 32.339 | 32.614 | 3.4 | 1.62 Output | 0.045383 | 0.045868 | 0.046313 | 0.2 | 0.00 Modify | 562.25 | 565.76 | 567.31 | 6.2 | 28.29 Other | | 10.89 | | | 0.54 Nlocal: 187.5 ave 324 max 143 min Histogram: 3 2 1 1 0 0 0 0 0 1 Nghost: 1445.75 ave 1524 max 1275 min Histogram: 1 0 0 0 0 1 1 3 0 2 Neighs: 11345.8 ave 24830 max 6081 min Histogram: 1 2 3 1 0 0 0 0 0 1 Total # of neighbors = 90766 Ave neighs/atom = 60.510667 Ave special neighs/atom = 2 Neighbor list builds = 39341 Dangerous builds = 0 System init for write_restart ... PPPMDisp initialization ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Coulomb G vector (1/distance)= 0.2924279349986406 Coulomb grid = 32 32 32 Coulomb stencil order = 4 Coulomb estimated absolute RMS force accuracy = 0.026822963 Coulomb estimated relative force accuracy = 8.0776556e-05 using double precision KISS FFT 3d grid and FFT values/proc = 9261 4096 Dispersion G vector (1/distance)= 0.2812398274739583 Dispersion grid = 32 32 32 Dispersion stencil order = 4 Dispersion estimated absolute RMS force accuracy = 0.00010127239 Dispersion estimated relative force accuracy = 3.0497879e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9261 4096 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Last active /omp style is kspace_style pppm/disp/tip4p/omp PPPMDisp initialization ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Coulomb G vector (1/distance)= 0.2924279349986406 Coulomb grid = 32 32 32 Coulomb stencil order = 4 Coulomb estimated absolute RMS force accuracy = 0.026822963 Coulomb estimated relative force accuracy = 8.0776556e-05 using double precision KISS FFT 3d grid and FFT values/proc = 9261 4096 Dispersion G vector (1/distance)= 0.2812398274739583 Dispersion grid = 32 32 32 Dispersion stencil order = 4 Dispersion estimated absolute RMS force accuracy = 0.00010127239 Dispersion estimated relative force accuracy = 3.0497879e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9261 4096 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Last active /omp style is kspace_style pppm/disp/tip4p/omp Setting up Verlet run ... Unit style : real Current step : 3000000 Time step : 0.5 SHAKE stats (type/ave/delta/count) on step 3000000 Bond: 1 0.957179 2.73693e-07 1000 Angle: 1 104.52 2.56676e-05 500 3000000 698.696711667204 -2047.81642354498 2080.59949785951 32.7830743145346 89.5679762117498 0.157189097907534 Per MPI rank memory allocation (min/avg/max) = 11.72 | 11.76 | 11.79 Mbytes Step Temp PotEng KinEng TotEng Press Density c_COM[1] c_COM[2] c_COM[3] 3000000 698.69671 -2047.8164 2080.5995 32.783074 89.567976 0.1571891 15.358338 14.657453 15.265975 3000500 713.175838772192 -2078.49908870946 2123.7158659217 45.2167772122402 110.304717874518 0.159107403597305 3001000 676.909537759411 -2113.96899400825 2015.72101434101 -98.2479796672351 51.7826331380578 0.160025870046349 3001500 710.375523088713 -2153.85344412168 2115.37700399835 -38.4764401233374 186.521964382236 0.160361170615481 3002000 718.681611998168 -2074.17521627028 2140.11111842254 65.9359021522678 74.884731182193 0.159184286175967 3002500 713.556387353573 -2076.56066018141 2124.84907461456 48.2884144331492 38.8303074837511 0.158634584818188 3003000 693.126082004767 -1989.67311965459 2064.01111396578 74.3379943111895 196.059774298582 0.159550286314503 3003500 684.585328273115 -1970.7069868578 2038.57820777245 67.8712209146474 132.085016761271 0.159977206312946 3004000 681.499218879033 -2013.49844732915 2029.38830098107 15.8898536519223 52.754719842054 0.163321445763955 3004500 654.657249062872 -2000.61036024028 1949.45749840465 -51.1528618356317 87.8028737020612 0.169659201607696 3005000 717.377767148816 -1975.60166430785 2136.22849110579 160.626826797939 192.345044615848 0.17782466351854 3005500 730.663466265864 -2001.48683557675 2175.79103440971 174.304198832957 304.487755397232 0.183304200330588 3006000 710.314635748481 -2062.24839864884 2115.19569189626 52.9472932474159 206.443587020622 0.181477217316222 3006500 705.611244629673 -2066.20201570868 2101.18979629575 34.9877805870728 195.662797386052 0.177560719824766 3007000 694.487756529679 -1972.43685163453 2068.06594818135 95.6290965468202 203.097430914964 0.174465080167087 3007500 685.289113956626 -1921.23800162179 2040.67396135947 119.435959737682 180.492003578298 0.171176344772987 3008000 715.529527114372 -1927.03591971807 2130.72474788877 203.688828170707 172.94083026675 0.168171575842167 3008500 694.021693823386 -1917.30926923171 2066.67809302691 149.368823795198 58.4623412495202 0.167779630704673 3009000 727.900342177772 -1891.29370131165 2167.56292270658 276.269221394934 235.647633672486 0.172255972649196 3009500 694.834705922979 -2000.20260205454 2069.09910422951 68.8965021749686 216.852984993535 0.180798134148853 SHAKE stats (type/ave/delta/count) on step 3010000 Bond: 1 0.957193 4.08957e-07 1000 Angle: 1 104.52 4.7926e-05 500 3010000 719.422704880638 -2062.27657078293 2142.31796647748 80.0413956945517 130.584750013133 0.18798144798788 3010500 735.277580504005 -2079.03554244364 2189.53107870452 110.495536260873 222.350430366478 0.190222800434736 3011000 677.687750354496 -2155.63940806758 2018.03839856155 -137.601009506029 110.067826308495 0.191201958339721 3011500 674.743897691001 -2086.30477199187 2009.27210802209 -77.0326639697755 116.007138175429 0.190528662645466 3012000 719.571909757389 -2066.3750732644 2142.76227312222 76.3871998578202 162.758642927908 0.189101355332733 3012500 712.520098307692 -2026.14580400207 2121.76318279269 95.6173787906287 119.794264612911 0.18497968108526 3013000 718.585990977744 -1866.68193410289 2139.82637535197 273.144441249082 84.0952428659562 0.174873013422448 3013500 753.494175448073 -1945.53957110218 2243.77698778129 298.237416679111 231.487378628694 0.166214393339216 3014000 693.361460389859 -1976.57898813296 2064.71203060336 88.1330424703951 139.495156120225 0.163649813405889 3014500 687.155995815088 -1926.73527663998 2046.23321674513 119.49794010515 28.8531661515909 0.162780075428072 3015000 701.41615120181 -1955.42132229137 2088.69752442194 133.276202130565 160.641743658174 0.161899798979336 3015500 700.960091886262 -1968.72502056686 2087.33945765695 118.61443709009 72.4728667375697 0.159063010359106 3016000 699.203305168585 -1925.03063119762 2082.10804680069 157.077415603078 236.755656109049 0.156975795221926 3016500 707.148902948789 -2096.95820629506 2105.76868019947 8.81047390441017 163.952766627695 0.156504207997196 3017000 706.603562261653 -2045.33744296054 2104.14474875558 58.8073057950414 87.0237141432228 0.152268777331725 3017500 677.852679260636 -1957.84003947079 2018.52952868077 60.689489209976 98.3716260837964 0.14622174939094 3018000 696.463347320546 -1823.19792407328 2073.94892020458 250.750996131292 81.5156285387919 0.142176941027762 3018500 710.09289938368 -1764.45037148248 2114.5353988656 350.08502738312 170.036419046603 0.13889843344337 3019000 713.367369904898 -1874.44355309 2124.28621292903 249.842659839031 76.4044139059887 0.136311214264095 3019500 685.289936217983 -1770.64853204993 2040.67640991338 270.027877863452 130.955080194568 0.134906913871591 SHAKE stats (type/ave/delta/count) on step 3020000 Bond: 1 0.957194 1.82975e-07 1000 Angle: 1 104.52 1.41767e-05 500 3020000 691.622828793233 -1789.26942687976 2059.53468259742 270.265255717658 134.144757977945 0.134610819695064 3020500 691.498834386495 -1809.07016699655 2059.16544842745 250.095281430899 110.295271319344 0.136928294943404 3021000 709.248877875154 -1796.9378695479 2112.02204693836 315.084177390463 111.490043801562 0.142573775314804 3021500 685.817452289433 -1884.68717441898 2042.24726269549 157.560088276502 193.856747172967 0.149233594517371 3022000 701.022716431216 -1884.83741160508 2087.52594285805 202.688531252967 129.785004146471 0.151615380998203 3022500 711.709593953319 -1891.88589062412 2119.34963922714 227.463748603014 38.8411000542667 0.152810155790786 3023000 730.825956582266 -1901.64081471824 2176.2749028251 274.634088106855 303.663351139058 0.157533334333817 3023500 732.607631262814 -1917.15543810486 2181.58042578491 264.424987680059 203.299530085778 0.159427759161525 3024000 693.43918167929 -1832.49569497442 2064.94347133159 232.447776357174 335.184564036562 0.160666510421776 3024500 688.010679887612 -1970.52842993715 2048.77831996721 78.2498900300607 215.29538559452 0.16278485810838 3025000 685.157163818174 -1956.39314573592 2040.28103637897 83.887890643048 190.744954335761 0.165893827136027 3025500 698.218660206827 -2042.63350630191 2079.1759422426 36.5424359406961 139.537646475857 0.171039182070944 3026000 681.652279657803 -1958.48581822917 2029.84408984358 71.3582716144069 271.451395690849 0.17805113611805 3026500 698.843733414148 -2167.87228765743 2081.03730351647 -86.8349841409595 154.760889855216 0.184629053559178 3027000 693.976896464425 -2041.36756320931 2066.54469414152 25.1771309322121 260.705073916764 0.188274667587351 3027500 699.737555400888 -2001.4656823227 2083.6989527639 82.2332704411992 316.255007038736 0.188565960390607 3028000 715.804189936389 -2051.73610501066 2131.5426468713 79.8065418606461 86.3169849417668 0.186137516955226 3028500 698.478379049964 -2071.80164204609 2079.94934060786 8.14769856176963 111.470391102787 0.184697384672908 3029000 696.288975587712 -2004.60572190939 2073.42967095992 68.823949050528 245.442658062716 0.182203837757591 3029500 695.813085722478 -2092.80519069515 2072.01255220423 -20.7926384909215 125.758898214004 0.177455589639979 SHAKE stats (type/ave/delta/count) on step 3030000 Bond: 1 0.957209 5.97587e-07 1000 Angle: 1 104.52 7.61988e-05 500 3030000 730.145003083761 -2026.52519279509 2174.24713958621 147.721946791119 222.899588400046 0.172663202051267 3030500 709.462124066753 -1986.85592521949 2112.65705768301 125.801132463523 247.118010313004 0.168173171059754 3031000 712.04241967063 -1942.52370654624 2120.34073737995 177.817030833714 142.112868410758 0.164380360121414 3031500 744.053179368694 -2016.70465294411 2215.66331360186 198.958660657752 253.159416318335 0.162720383210573 3032000 719.961630135008 -1974.17347088445 2143.92279385809 169.74932297364 169.06600311346 0.159480718140379 3032500 716.393840471234 -1958.76375775251 2133.29852547532 174.534767722808 252.399618803504 0.157340676545929 3033000 696.951554962711 -1901.95026761785 2075.40271919658 173.452451578736 273.11298278825 0.151828451355556 3033500 718.922045220533 -1860.7610582816 2140.82708750236 280.066029220761 157.715458566749 0.143672122132758 3034000 707.785186720812 -1900.45139471496 2107.6634246207 207.212029905742 148.328099430124 0.139044455390384 3034500 714.188272768146 -1872.82400888837 2126.73072147837 253.906712590002 121.794785390503 0.137490582818004 3035000 698.446841152379 -1936.52829063216 2079.85542613427 143.327135502107 298.068583833942 0.139374041182365 3035500 719.555062357423 -1954.04928534343 2142.71210444198 188.662819098553 179.855818714194 0.140901370554679 3036000 748.959712021421 -1918.99336288869 2230.27413000192 311.280767113231 283.766079268048 0.139942460833538 3036500 694.732414265857 -1863.85735248266 2068.79449714193 204.937144659262 126.45552459183 0.136156157131199 3037000 710.765482016716 -1813.33909789257 2116.53823509653 303.199137203958 211.641135175569 0.133882788926583 3037500 698.158503171399 -1766.7477210593 2078.99680486352 312.249083804218 115.729799970857 0.129643663835525 3038000 697.786949703103 -1750.0223060527 2077.89038208142 327.86807602872 136.726772477044 0.124529935079184 3038500 660.770210663863 -1660.0170573405 1967.66085420277 307.643796862274 162.294176399446 0.120558356876266 3039000 707.251845368814 -1646.7317269394 2106.07522514785 459.343498208454 176.780729564961 0.118957376713195 3039500 691.018348568132 -1626.87529059727 2057.73464370814 430.859353110872 170.529553892176 0.118635141609908 SHAKE stats (type/ave/delta/count) on step 3040000 Bond: 1 0.9572 8.50624e-07 1000 Angle: 1 104.52 6.9922e-05 500 3040000 682.880862910028 -1632.83150367769 2033.50260097577 400.671097298077 171.106065610121 0.118491375836898 3040500 721.961393080306 -1667.94683088273 2149.87774642957 481.930915546836 129.120699759481 0.119426261725764 3041000 734.257609942769 -1699.88452312123 2186.49378054338 486.609257422154 192.923918707855 0.122099953472795 3041500 704.583083182154 -1716.01074226504 2098.12810707394 382.117364808901 192.294047698603 0.126077561295196 3042000 716.779281495524 -1801.15090809013 2134.44630302772 333.295394937592 218.350771840681 0.129892334717224 3042500 703.098020381249 -1764.60118856651 2093.70584364224 329.104655075736 95.6827943082207 0.1333545238953 3043000 709.942041134035 -1792.33688642385 2114.08616875872 321.749282334864 88.3466797729142 0.136599640090922 3043500 692.674662938832 -1910.33096676289 2062.66686507176 152.335898308871 105.072484396218 0.139874223701405 3044000 698.091130729131 -1894.18425982576 2078.79618123497 184.611921409201 157.864887031562 0.142002315368718 3044500 711.300179407998 -1956.58621086378 2118.13047262282 161.544261759037 175.205653894127 0.143179963726869 3045000 731.778058103395 -1819.80406404131 2179.11009857412 359.306034532811 141.38130128375 0.142970083005567 3045500 667.538671018158 -1882.71937384363 1987.81617335523 105.096799511601 33.8092731752163 0.143810194150672 3046000 691.532924395719 -1984.22193531557 2059.2669626537 75.0450273381366 103.547295027647 0.147448328401198 3046500 694.706402853997 -1981.6784978905 2068.71703959912 87.0385417086181 237.487847520181 0.152408278185173 3047000 694.055618014577 -1969.64546153769 2066.77911347538 97.13365193769 87.7616673547017 0.155310109834109 3047500 697.503428615008 -2008.77061644896 2077.04610469515 68.2754882461827 72.3607634937859 0.158875576347451 3048000 690.167436930171 -2040.96788160526 2055.20077415201 14.2328925467482 176.422985378346 0.161895606163915 3048500 741.588736699435 -1924.5916574733 2208.32462416116 283.732966687862 152.529824311566 0.16333489433859 3049000 696.340100092772 -1903.46860437405 2073.58191100596 170.113306631913 189.738359065254 0.165703992993508 3049500 707.726235718579 -1989.17377010213 2107.48787860253 118.314108500404 175.187967882082 0.168008348570331 SHAKE stats (type/ave/delta/count) on step 3050000 Bond: 1 0.957175 4.41153e-07 1000 Angle: 1 104.52 3.83528e-05 500 3050000 714.108110207408 -2090.13653852548 2126.49201106106 36.3554725355743 236.781185994822 0.171780043807056 3050500 707.950810286569 -2068.045505711 2108.15662331764 40.1111176066388 127.719171762028 0.175687221703192 3051000 719.87678216347 -2191.50536422997 2143.6701310875 -47.8352331424712 83.1709586857087 0.179592353970166 3051500 692.940056650231 -2067.51489198735 2063.45716222567 -4.05772976167918 146.494956015732 0.182602062898011 3052000 691.543015409012 -2100.09085893085 2059.29701196815 -40.7938469626952 114.667016220279 0.185558512861878 3052500 691.011225260131 -2181.07794341473 2057.71343171329 -123.364511701433 198.049193700411 0.189709725137651 3053000 696.236350996775 -2240.15717905332 2073.27296391429 -166.884215139032 -1.72334332680948 0.195197529219594 3053500 702.990452448918 -2264.49285338502 2093.38552470807 -171.107328676951 154.050812536274 0.205020631770889 3054000 702.662516670879 -2282.51013040367 2092.4089879594 -190.101142444268 96.0242371817064 0.211487487247492 3054500 672.178797142774 -2268.46564355918 2001.63367660617 -266.831966953011 -40.8960959478662 0.211587400321618 3055000 673.819836356282 -2286.28911631055 2006.52041116006 -279.768705150492 3.38356481979697 0.212652164122635 3055500 673.025679279967 -2239.02663161811 2004.15554699709 -234.871084621013 97.1050035564777 0.217177787775216 3056000 682.157861671778 -2312.90295475761 2031.34962674799 -281.553328009627 72.8479825398695 0.2230629340088 3056500 681.207057024536 -2300.3963389236 2028.51829286795 -271.878046055652 -77.4624587798272 0.231809009124262 3057000 702.309251909028 -2435.52451272298 2091.35702582211 -344.167486900866 -96.2992616634381 0.237391140395098 3057500 703.251346849307 -2417.44824940948 2094.16242368208 -323.2858257274 254.214442626818 0.238623653030869 3058000 702.319351279878 -2382.76546110054 2091.38710002394 -291.378361076606 322.856122351834 0.236104525295648 3058500 679.053527432513 -2305.68070432868 2022.10544947973 -283.57525484895 62.9842702809942 0.230744255601137 3059000 689.92689679015 -2313.79864906047 2054.48448668967 -259.314162370792 154.643591655371 0.228500855303624 3059500 705.726634369717 -2192.28014729508 2101.53340723764 -90.7467400574365 44.5232460448943 0.224420978434227 SHAKE stats (type/ave/delta/count) on step 3060000 Bond: 1 0.957196 1.04343e-07 1000 Angle: 1 104.52 5.8909e-06 500 3060000 722.3960663996 -2318.92860266523 2151.17212934959 -167.756473315636 213.857559124602 0.222770817254872 3060500 709.035459096943 -2319.72888604236 2111.38652226025 -208.342363782108 141.874114361641 0.220625746898605 3061000 721.57280781991 -2303.24157616786 2148.72060587895 -154.520970288914 468.74734991311 0.217334123060483 3061500 724.578612900137 -2301.60571627934 2157.67138013644 -143.934336142904 65.1283190597442 0.213918677502028 3062000 697.894510606591 -2416.99102634725 2078.2106800849 -338.780346262346 223.533175399936 0.212942556262873 3062500 722.141379842811 -2260.40288816512 2150.41371627376 -109.989171891364 85.8625572909961 0.206755688355503 3063000 722.720322120139 -2170.96110039111 2152.13770751543 -18.8233928756795 265.227836683378 0.200525008355126 3063500 715.83736436267 -2169.94822520687 2131.6414346479 -38.3067905589701 121.326627095452 0.193859286422404 3064000 708.797580110337 -2175.78402617419 2110.67815925836 -65.105866915831 307.874886853955 0.189878065801135 3064500 702.629927389508 -2135.88285523271 2092.31194264442 -43.5709125882881 277.026495176537 0.186818859585799 3065000 683.693612178056 -2014.6728053149 2035.92282951085 21.2500241959522 178.834069560966 0.18366495216962 3065500 714.317514038534 -2011.15280101322 2127.11557991234 115.962778899124 71.2631628794973 0.180999740329255 3066000 744.010001629636 -2010.11154970137 2215.53473766798 205.423187966611 106.143530750702 0.17729912294951 3066500 707.433085878267 -1970.83891697234 2106.61492843636 135.776011464026 154.090123717317 0.17210397404428 3067000 724.81790990764 -1881.74983600166 2158.38396576241 276.634129760752 265.710806495899 0.168760778833512 3067500 686.88153720397 -2009.10445774005 2045.41592586778 36.3114681277384 -66.3900843647647 0.164713914210052 3068000 705.467900551048 -2080.24145523815 2100.76294210705 20.5214868689031 49.1879426165958 0.162012033293785 3068500 713.733494348572 -2012.40815904198 2125.37646900287 112.968309960884 148.731927787505 0.158581469537906 3069000 704.587594760792 -1892.57995197173 2098.14154178473 205.561589812995 130.473011398394 0.155648944026747 3069500 696.634384158889 -1901.12533999277 2074.4582387029 173.332898710127 58.8249310479894 0.153509375872703 SHAKE stats (type/ave/delta/count) on step 3070000 Bond: 1 0.957212 5.55943e-08 1000 Angle: 1 104.52 5.68421e-06 500 3070000 694.130122590679 -1849.95798581607 2067.0009753806 217.042989564535 180.075806861915 0.151587051479212 3070500 693.526784745084 -1946.35752140846 2065.20433830242 118.846816893965 215.847764535782 0.146470700444419 3071000 693.17810503006 -1786.84113899693 2064.16602965165 277.324890654713 122.239252792186 0.13858715353591 3071500 690.697225458622 -1792.56088625134 2056.77839392302 264.217507671683 168.216142904144 0.136475166774142 3072000 701.399604729357 -1794.66865877787 2088.64825185245 293.979593074585 231.952016035148 0.136166916280293 3072500 718.602712362181 -1806.41700636045 2139.87616877948 333.459162419026 196.006495187884 0.136797919202807 3073000 733.867591861355 -1795.67053143078 2185.33237329644 389.66184186566 192.791912515694 0.136835742222284 3073500 704.719257854566 -1850.00303977687 2098.53361199519 248.530572218319 209.828071623761 0.137468747344905 3074000 687.506082396418 -1800.39471491231 2047.27571480353 246.880999891215 144.991353484283 0.138556354789273 3074500 696.3142691168 -1861.65675043198 2073.50499077042 211.848240338445 206.892906171432 0.139613748618146 3075000 733.373204573701 -1875.13718975393 2183.8601723754 308.722982621472 161.548723053969 0.143130829262927 3075500 706.080444631043 -1778.08559307856 2102.58699377922 324.501400700656 144.547991094049 0.148388400436874 3076000 706.042581225881 -1807.92796115004 2102.4742430242 294.546281874163 270.444345738887 0.154062866242131 3076500 735.183817183855 -1886.80260729549 2189.25186754814 302.449260252648 66.2269935472117 0.157919259042019 3077000 652.613583711417 -1968.86183035097 1943.37181196441 -25.4900183865575 33.6366194522535 0.161540567328541 3077500 674.341436724706 -1942.83709645704 2008.07364798872 65.2365515316797 98.2151629785499 0.165306092266933 3078000 700.483824675831 -2029.11365696492 2085.9212152317 56.8075582667825 216.373748962516 0.16714035508728 3078500 680.287885251038 -2041.95144987554 2025.78115628429 -16.1702935912467 97.156604993758 0.166588698602526 3079000 712.723967050111 -2164.03855105871 2122.37026909498 -41.6682819637263 108.197986225071 0.166469042940896 3079500 695.352951888271 -2068.35872420567 2070.64235221844 2.28362801276444 132.183497150335 0.164598572344486 SHAKE stats (type/ave/delta/count) on step 3080000 Bond: 1 0.957207 9.57229e-08 1000 Angle: 1 104.52 8.02226e-06 500 3080000 743.941946235715 -2010.66427626332 2215.33208032602 204.667804062702 397.962082237219 0.163235851849566 3080500 713.897906370466 -1970.96073677687 2125.86605992906 154.905323152193 124.047748473085 0.159446509150561 3081000 709.155535305307 -2034.10243204686 2111.74408870454 77.6416566576818 239.49729596277 0.157857136188882 3081500 703.643120531339 -1934.38682843345 2095.32905880788 160.942230374429 176.040576455946 0.154536651020802 3082000 692.568164074435 -1994.0251600062 2062.34972963934 68.3245696331451 122.127110613577 0.152968159964946 3082500 690.689429101552 -1973.07723787938 2056.75517770298 83.6779398235981 93.8546593357107 0.150391569587662 3083000 712.539484875241 -1917.87303510002 2121.8209126804 203.947877580383 156.367395673593 0.148156609546025 3083500 713.94976377523 -1923.33253964533 2126.02048242528 202.687942779947 181.260411164935 0.146954943030492 3084000 699.822048124815 -1941.69530092821 2083.95055766777 142.255256739561 241.936005376919 0.145432422226325 3084500 686.040148652727 -1911.46134608556 2042.91041443774 131.449068352174 106.400196787635 0.14408054159545 3085000 658.768333204519 -1874.37143965912 1961.69960496954 87.3281653104252 26.6272687989212 0.142622419504545 3085500 717.776637585013 -1803.76965317748 2137.41625915365 333.646605976168 224.724638636831 0.143159654445202 3086000 712.335946578603 -1905.31494784744 2121.21481038923 215.899862541781 220.408909886083 0.144419196223505 3086500 716.011417897059 -1915.08149409814 2132.15973635192 217.078242253776 155.221897811659 0.146976729417835 3087000 723.769738995837 -1906.29915801347 2155.26269177278 248.963533759315 71.185500971724 0.148967954221766 3087500 716.223988762164 -1954.1467134793 2132.79273608959 178.646022610294 282.901523781515 0.150562396452322 3088000 707.539152004818 -2046.96495709023 2106.93077524937 59.9658181591417 161.785910512859 0.149335591752555 3088500 692.246082668395 -1948.03553095819 2061.39062621079 113.355095252604 26.0990026800217 0.1470076464805 3089000 707.007087628875 -1990.11138779866 2105.34637839315 115.23499059449 143.48427544935 0.146471525152557 3089500 687.928492347424 -2033.08259674345 2048.53357950688 15.4509827634279 137.112123334706 0.147802932660978 SHAKE stats (type/ave/delta/count) on step 3090000 Bond: 1 0.9572 1.59703e-07 1000 Angle: 1 104.52 1.1913e-05 500 3090000 663.816461750371 -1959.06025239635 1976.73206976041 17.6718173640515 37.6461171878404 0.148711907853021 3090500 683.060397315761 -2016.43855921652 2034.03722377874 17.5986645622172 209.551318583958 0.149686249842145 3091000 686.618710695435 -2052.61916516032 2044.63327340563 -7.9858917546876 21.7742716774049 0.149569768729559 3091500 696.44728392112 -2035.78395048053 2073.90108614407 38.1171356635391 45.3462460013039 0.149645997341026 3092000 708.779210112578 -1877.20449452758 2110.6234565419 233.41896201432 288.834458504335 0.150656192964124 3092500 722.63635623624 -1844.65401403308 2151.8876714512 307.233657418123 58.0416095803763 0.151818206478969 3093000 724.603163811606 -1893.60910708224 2157.74448855848 264.135381476243 185.715231899001 0.153164653563576 3093500 709.733592744619 -1804.2783222974 2113.46544504969 309.187122752288 171.710969994352 0.153179198551376 3094000 709.36562859553 -1884.33165821293 2112.36971064728 228.038052434347 86.9639844922224 0.154451613641727 3094500 703.374850604551 -1889.02518698614 2094.53019677569 205.505009789555 126.41780681962 0.157632642883985 3095000 723.217321677113 -1920.15324474995 2153.61768732843 233.464442578484 162.696903062767 0.16045746711701 3095500 713.219509574949 -1967.43646797223 2123.84591011508 156.409442142853 213.198853721466 0.161183579976808 3096000 729.653560323357 -1974.00284705837 2172.78370696451 198.780859906143 96.6552811109135 0.160211054728195 3096500 729.762037310079 -1900.28248686908 2173.10673290744 272.824246038356 159.576209889436 0.156614962883946 3097000 726.962801295572 -1913.79113120533 2164.77108605392 250.979954848582 251.483703293379 0.151551340475708 3097500 712.126925896001 -1919.13928573182 2120.59238248882 201.453096756997 168.616928077855 0.14618700393315 3098000 718.195353572796 -1911.71622045983 2138.6631238653 226.946903405471 129.297263449166 0.141041337246862 3098500 722.011903736655 -1823.83178427423 2150.02815853898 326.196374264743 177.489224220109 0.137220645302975 3099000 737.33722925734 -1829.61710467489 2195.66436098622 366.047256311337 206.14772790272 0.134843270708209 3099500 742.398145185115 -1821.40064948412 2210.73490441688 389.334254932764 234.456134786997 0.133285701139992 SHAKE stats (type/ave/delta/count) on step 3100000 Bond: 1 0.957205 8.929e-08 1000 Angle: 1 104.52 1.16787e-05 500 3100000 708.380559654083 -1758.76807191578 2109.43634355007 350.668271634295 116.189972199339 0.130889131554557 3100000 708.38056 -1758.7681 2109.4363 350.66827 116.18997 0.13088913 15.38089 14.635896 15.282714 3100500 728.442278433347 -1779.1199892618 2169.17671633462 390.056727072823 237.550032508791 0.130958586122545 3101000 703.361890346585 -1828.14969144873 2094.49160334056 266.341911891836 125.137233161422 0.131756503805585 3101500 701.675647350633 -1894.38220596415 2089.47025964156 195.088053677414 241.609937134918 0.137513158475478 3102000 697.822370738389 -1904.00086371828 2077.995859876 173.994996157728 296.695353560613 0.144141094179681 3102500 728.009119558869 -1913.47988763976 2167.88684317266 254.406955532893 204.863817565193 0.146928197334275 3103000 704.106895944195 -1994.90637370336 2096.71010279305 101.803729089697 175.893779550033 0.146865628789734 3103500 698.0874272405 -1923.08556045806 2078.78515287823 155.699592420163 65.5686397453337 0.145495078207486 3104000 691.961830390713 -1911.3165554572 2060.54417146679 149.227616009583 123.212759040943 0.146268135510791 3104500 701.353060236853 -1947.986291637 2088.50965030171 140.523358664716 107.482134624417 0.147520072877098 3105000 707.329034008068 -1997.72693948881 2106.30507973481 108.578140245999 202.915724173347 0.149491632908869 3105500 706.505802374174 -1955.97903192417 2103.85363650415 147.874604579978 73.3859362175939 0.150634990475875 3106000 684.264056927778 -1886.29125415105 2037.62151656635 151.330262415297 47.8119237301004 0.14992316796707 3106500 687.248829782274 -1846.03076673572 2046.50966044708 200.478893711357 160.303847227965 0.150026877023962 3107000 709.352574751755 -1996.71003586866 2112.3308385296 115.620802660937 154.594782710154 0.147967500790609 3107500 716.338671830263 -1834.93313425131 2133.1342426831 298.201108431794 83.2781662498124 0.14289971719185 3108000 717.71745865876 -1841.44287739947 2137.24003441666 295.797157017194 203.749018047863 0.138814651990984 3108500 696.8945743893 -1829.19513822362 2075.23304077897 246.037902555344 300.648226608889 0.137892853152341 3109000 717.386814388849 -1800.10001051662 2136.2554322417 336.155421725075 76.4921677323687 0.137590852346205 3109500 692.999045045013 -1823.560142954 2063.63281959247 240.07267663847 253.953200063399 0.140202597177363 SHAKE stats (type/ave/delta/count) on step 3110000 Bond: 1 0.957192 2.67069e-07 1000 Angle: 1 104.52 2.77313e-05 500 3110000 719.068047909794 -1861.539488682 2141.26185857955 279.722369897553 149.185561876097 0.142641627157247 3110500 722.00315358295 -1854.01272694369 2150.00210207542 295.989375131725 157.663198836049 0.14636414747463 3111000 742.531679214571 -1816.91337421916 2211.13254595432 394.219171735168 223.568135614703 0.153957765936846 3111500 719.810749816826 -1871.52964531762 2143.47349803488 271.94385271726 315.031991153929 0.158809649596315 3112000 749.508613673625 -1915.82359773344 2231.90866539171 316.085067658268 149.16556655179 0.158497802710193 3112500 721.831903081106 -1904.62536161648 2149.49214732367 244.866785707196 104.362465320409 0.157659925431307 3113000 724.01538955743 -1935.48532358117 2155.9941971979 220.508873616736 186.20421784273 0.15808908485868 3113500 706.49826795263 -1949.35772384477 2103.83120028337 154.473476438604 228.458753904403 0.15788206415542 3114000 702.218699973062 -1944.52700038397 2091.08737761946 146.560377235492 211.177856024219 0.158445609971941 3114500 710.965613466846 -1965.71989018924 2117.13419238056 151.414302191323 176.337144675893 0.158844364854087 3115000 672.868734494257 -1983.24026006406 2003.68819222515 20.4479321610868 210.501395575732 0.159153736037396 3115500 698.015107921728 -2006.09884330921 2078.56979829618 72.4709549869699 7.8260111435222 0.158978483877554 3116000 702.802975521463 -2000.72673023192 2092.82725043168 92.1005201997541 110.811207074132 0.159698213623146 3116500 682.288046652648 -2021.95211893864 2031.73729539062 9.78517645198758 212.188972886075 0.16008376397016 3117000 714.535608136459 -2035.8849195956 2127.7650268942 91.8801072986039 127.687089439475 0.161461593952362 3117500 718.958567639431 -2036.84108591717 2140.93584502927 104.094759112096 145.110773205041 0.16629810358785 3118000 705.714328050125 -2077.87148730279 2101.49676111933 23.6252738165417 309.191681491221 0.173562951890612 3118500 723.086629875462 -2076.70557493582 2153.22850946006 76.5229345242365 85.0843885003721 0.179584724349399 3119000 693.632293641227 -2026.97459146874 2065.51852577843 38.5439343096932 147.772580941284 0.186654630634644 3119500 719.613939234035 -2172.58743560925 2142.88742972671 -29.7000058825356 205.78144202149 0.191874098032344 SHAKE stats (type/ave/delta/count) on step 3120000 Bond: 1 0.957199 2.74173e-07 1000 Angle: 1 104.52 2.16798e-05 500 3120000 759.184459752499 -2293.11378737555 2260.72168276664 -32.3921046089145 231.814248351379 0.194803200585417 3120500 731.611488991264 -2207.43892593644 2178.61408420154 -28.8248417348968 194.892782291117 0.194151886458722 3121000 715.271193134904 -2191.36105172519 2129.95547341104 -61.4055783141539 224.612320513485 0.195045736061336 3121500 692.516617071544 -2255.52526321117 2062.1962314669 -193.329031744272 182.674458491074 0.202341866773132 3122000 701.944552114251 -2305.10918922218 2090.27101210942 -214.838177112757 277.946320920362 0.208196023774418 3122500 721.554197958418 -2272.49628942597 2148.66518888925 -123.831100536725 153.136117344279 0.211987653453414 3123000 704.719348318708 -2269.84567194347 2098.53388138196 -171.311790561511 236.657163681311 0.214904961676013 3123500 703.993125516943 -2221.83499800419 2096.37131388814 -125.463684116048 89.333786553708 0.216493817672178 3124000 710.565386155652 -2289.66140455516 2115.94238379066 -173.719020764499 294.90421286357 0.221875137158283 3124500 690.455247746313 -2229.02653322052 2056.05782561589 -172.968707604631 172.403825024038 0.224104861521668 3125000 707.039945134761 -2192.81543448679 2105.44422243493 -87.3712120518608 95.5508524427642 0.222557689332673 3125500 681.834148794091 -2330.32598844684 2030.38566507546 -299.940323371379 70.196651101834 0.222789441503824 3126000 660.300218741156 -2343.58591621173 1966.2612985128 -377.324617698931 116.226402470726 0.222128269082815 3126500 719.526313393215 -2312.09826736569 2142.62649493574 -169.471772429949 165.594122085918 0.222255580624107 3127000 700.838861102825 -2448.9260939841 2086.97845308525 -361.947640898856 257.775498167593 0.222464956728966 3127500 713.766650098431 -2392.75871008694 2125.47520116427 -267.283508922667 64.0997196721147 0.217425694128533 3128000 669.79029000932 -2275.78794728201 1994.52111022434 -281.266837057664 -12.7342596376278 0.210348283489355 3128500 722.964459612463 -2239.6158225049 2152.86470727864 -86.7511152262559 148.642603523329 0.206244078382926 3129000 703.992131024924 -2208.09516128445 2096.36835246073 -111.726808823721 136.764426932728 0.20091348798295 3129500 683.819481460541 -2157.206152118 2036.29764674064 -120.908505377356 339.830859404364 0.194522094083876 SHAKE stats (type/ave/delta/count) on step 3130000 Bond: 1 0.957207 5.43659e-07 1000 Angle: 1 104.52 5.95869e-05 500 3130000 752.689692288494 -2201.43881037627 2241.38137430564 39.9425639293763 106.643646020959 0.190430349105642 3130500 693.007804750344 -2129.20898955107 2063.65890449914 -65.550085051937 207.073337768917 0.189153158757158 3131000 695.686510977213 -2115.64422376199 2071.63563422674 -44.0085895352508 -10.3438457031045 0.187378796909072 3131500 726.968891843508 -2174.91958514097 2164.78922266565 -10.1303624753291 121.221023674475 0.184607577780439 3132000 731.327441045703 -2206.99243570715 2177.7682379237 -29.2241977834469 301.186329340613 0.183827176464375 3132500 732.442383160012 -2138.50621389414 2181.08834515255 42.5821312584035 117.775134062264 0.180878043283713 3133000 722.397376205351 -2226.28998108153 2151.17602972746 -75.1139513540734 120.599725644744 0.180717700579949 3133500 709.057908479203 -2255.76169622042 2111.45337268716 -144.308323533256 91.8731152892735 0.181676536817066 3134000 685.967397337378 -2197.29218695065 2042.69377344364 -154.598413507009 -36.3723679931192 0.182896200850384 3134500 681.076019631435 -2157.64908281205 2028.12808588725 -129.520996924805 132.098608562951 0.185547966054371 3135000 699.01307119228 -2214.23242275583 2081.54156250362 -132.690860252204 94.8002675330207 0.189941231044159 3135500 694.500422072773 -2253.8441626836 2068.10366400592 -185.740498677679 194.997581254977 0.195044533673814 3136000 753.158327699281 -2271.66036531988 2242.77689053476 -28.8834747851133 316.341907928834 0.197548523044157 3136500 703.637533695452 -2319.12763380689 2095.31242216462 -223.815211642273 79.5065437202368 0.197852033564739 3137000 688.136310323834 -2244.60611067161 2049.15242595362 -195.453684717988 25.075656024051 0.195764859080329 3137500 689.404306357708 -2311.70859868415 2052.92830161943 -258.780297064718 -39.1167348610869 0.191172288786238 3138000 679.654890813252 -2226.73010896709 2023.89620693873 -202.833902028362 84.9253884075042 0.183954420985965 3138500 681.097910178188 -2156.77694395139 2028.19327219745 -128.583671753946 304.749411755716 0.177412636959569 3139000 696.832631936011 -2108.84326185237 2075.04858673037 -33.7946751220038 165.001498980026 0.17185868593319 3139500 726.879862199046 -2094.03710654291 2164.52410758714 70.4870010442387 243.667337010337 0.169324319115083 SHAKE stats (type/ave/delta/count) on step 3140000 Bond: 1 0.957205 3.98637e-07 1000 Angle: 1 104.52 2.61512e-05 500 3140000 713.227982728504 -2006.13861432688 2123.87114171949 117.732527392609 138.154136429709 0.167178463794921 3140500 730.811202116788 -2058.24557561317 2176.23096654638 117.985390933206 -14.3224701206851 0.166098166459547 3141000 695.117487678376 -1995.30257847061 2069.94118000925 74.6386015386393 39.8182708469447 0.166114382303092 3141500 673.975419617503 -1965.26691719125 2006.98371154457 41.7167943533225 297.326540684587 0.165537974606373 3142000 687.830396178946 -2004.4398955627 2048.24146586806 43.8015703053611 184.324596349978 0.164100655605284 3142500 711.097621978275 -1982.87638588444 2117.52729118582 134.65090530138 111.794340754432 0.162589042921536 3143000 721.817577024498 -1914.34624978328 2149.44948677341 235.10323699013 119.703314764277 0.161614623218669 3143500 702.641884192058 -1876.68276373213 2092.34754796067 215.664784228539 274.550087585165 0.161080408937664 3144000 714.592192483928 -1932.99843166359 2127.93352541862 194.93509375503 36.4077754817292 0.161345756708801 3144500 704.831695604441 -1940.60244546466 2098.86843241444 158.265986949781 122.480155106283 0.163073405645163 3145000 727.666322994411 -2052.94551163763 2166.86605353966 113.920541902031 211.488338754888 0.16669920904207 3145500 723.639724880396 -1999.41048161277 2154.87553193822 155.465050325445 96.4457774038427 0.169484804092791 3146000 724.278710089166 -1980.54163252333 2156.77832077679 176.236688253458 116.770307233967 0.175278698921816 3146500 726.571693889713 -2035.90071240537 2163.60643498479 127.705722579419 253.461086250128 0.181568623650022 3147000 713.062996249084 -2051.56935893968 2123.37984015688 71.8104812172028 324.922867237651 0.183123281256796 3147500 724.875327070785 -2160.07632245383 2158.5549442697 -1.52137818412893 339.722960016293 0.182962011426228 3148000 710.205725809982 -2054.38077371823 2114.87137669688 60.4906029786475 134.185701590846 0.180400421983484 3148500 710.879533511868 -2118.3651428467 2116.87786097366 -1.48728187304278 105.906010184035 0.180394257380952 3149000 726.59668271891 -2098.34161733864 2163.68084745104 65.3392301124004 164.435862621156 0.180564211758709 3149500 736.918223338175 -2069.81769765469 2194.41663290842 124.598935253733 336.688696025434 0.178849393114081 SHAKE stats (type/ave/delta/count) on step 3150000 Bond: 1 0.957212 4.65106e-07 1000 Angle: 1 104.52 5.72362e-05 500 3150000 691.443954089167 -1965.01475785659 2059.00202427337 93.9872664167792 143.068631201181 0.175335919320664 3150500 693.897440038119 -2035.71691530164 2066.30808647196 30.5911711703188 91.669998270417 0.172762644562618 3151000 713.967138419474 -2007.9316644197 2126.07222114894 118.140556729243 164.386320832897 0.169490229443491 3151500 692.477476664517 -1957.12566355268 2062.07967801839 104.954014465712 174.639080248403 0.164122500423775 3152000 688.674867703073 -1902.41661660566 2050.75615786491 148.339541259249 139.786948894244 0.15499747883244 3152500 709.15387492097 -1901.76128324653 2111.73914436351 209.977861116977 119.873895867227 0.149943460463376 3153000 693.17453980803 -1884.22651725795 2064.15541302924 179.928895771286 67.0839805980149 0.148720333917315 3153500 691.552345647005 -1824.52521892558 2059.32479582366 234.799576898075 115.743326675544 0.150406875964993 3154000 716.307294098556 -1981.57703603044 2133.04080515614 151.463769125706 50.6032919890346 0.153787632902486 3154500 694.841650405328 -1897.45316771888 2069.1197837121 171.666615993223 184.586088502387 0.158387491680751 3155000 716.084102876496 -1964.50986884376 2132.37617980899 167.866310965235 183.735606432259 0.162758373437911 3155500 703.219306610438 -1967.0869785007 2094.06701332193 126.980034821226 139.1575973155 0.165512708427599 3156000 705.962758755757 -1966.75642942467 2102.23654533866 135.480115913991 11.3495162185192 0.166136939419742 3156500 712.641987921399 -2019.84891151945 2122.12614924844 102.277237728984 154.559502157851 0.167440211016601 3157000 705.281782648596 -1995.95274864257 2100.20871477505 104.255966132476 83.2593907262711 0.166591081288082 3157500 698.519759974159 -1935.69444175863 2080.07256593391 144.378124175279 43.3148422722126 0.166060071141553 3158000 714.688871976379 -1965.30365273922 2128.22142043814 162.917767698924 178.155615441574 0.169714502123009 3158500 701.990404454601 -1873.53943833158 2090.40755254924 216.868114217659 248.604190155547 0.17379790619754 3159000 721.544493423658 -1998.96717440322 2148.63629044188 149.669116038656 363.200676903045 0.176807845509637 3159500 691.561400414007 -1928.19120006861 2059.3517593736 131.160559304986 -14.0526634548102 0.174721510840627 SHAKE stats (type/ave/delta/count) on step 3160000 Bond: 1 0.9572 1.65293e-07 1000 Angle: 1 104.52 1.31549e-05 500 3160000 703.919772787938 -2014.10897516112 2096.15288198688 82.0439068257592 185.076150200829 0.174726152618118 3160500 710.078548158715 -1970.2424501961 2114.49266336827 144.250213172167 188.519737914192 0.175776495451104 3161000 724.058182828493 -1988.25779906788 2156.12162825175 167.863829183865 75.9656952228981 0.177674915163486 3161500 707.542538792446 -1909.08921863593 2106.9408605246 197.85164188867 28.4398935640583 0.179673967659414 3162000 690.856084574952 -1939.49175210158 2057.25144924466 117.759697143081 132.829700253177 0.185721594864481 3162500 715.060953758282 -2156.24328631029 2129.32941644795 -26.9138698623483 281.749924993008 0.195249638905428 3163000 708.63226360526 -2036.20682699855 2110.1858749357 73.9790479371522 169.544715785369 0.19884413362533 3163500 708.715770409529 -2128.03077280442 2110.43454393919 -17.5962288652358 169.766722733188 0.204478606330206 3164000 703.507604336298 -2145.13850423256 2094.9255147198 -50.2129895127546 298.616512559341 0.209694637877998 3164500 703.387737486533 -2229.11841991651 2094.56857170967 -134.549848206844 473.252190557045 0.212930986270817 3165000 726.792480195351 -2282.24604189214 2164.2638989015 -117.982142990642 62.2268251869645 0.212605986759628 3165500 692.237692099136 -2270.34244890977 2061.36564052831 -208.976808381456 291.820820241673 0.213637204183343 3166000 706.790280511679 -2162.40662013472 2104.70076382014 -57.7058563145838 34.0721796012471 0.209100794691675 3166500 679.738088871124 -2128.51297230834 2024.14395654817 -104.369015760172 150.417660751422 0.20424079709393 3167000 697.010900337277 -2239.9749860859 2075.57943958822 -164.395546497683 71.329251361296 0.201295046356832 3167500 700.728293161555 -2199.94293860309 2086.64920063673 -113.293737966356 15.8769027480665 0.199358336012453 3168000 691.195624696018 -2162.92375636705 2058.26254174531 -104.661214621746 193.609902563915 0.200139292913942 3168500 696.546664339386 -2215.93551941653 2074.19702405946 -141.738495357064 244.532420214684 0.200193291224211 3169000 724.873593005659 -2229.58318453392 2158.54978051987 -71.0334040140528 307.250240232473 0.197426954147446 3169500 719.474767172365 -2119.42208674143 2142.47299909209 23.0509123506545 179.94284935384 0.188954970871546 SHAKE stats (type/ave/delta/count) on step 3170000 Bond: 1 0.957206 8.52826e-08 1000 Angle: 1 104.52 7.81699e-06 500 3170000 712.503327300035 -2063.85255282361 2121.71324159571 57.8606887721039 109.68770859915 0.183344161123238 3170500 693.050396982592 -2065.42260702798 2063.78573689372 -1.63687013425942 295.350300925264 0.182896433245192 3171000 664.303289231842 -2037.49978634894 1978.18175886954 -59.3180274793988 220.968133398393 0.180756459223652 3171500 717.677499607269 -1972.77165901788 2137.12104318473 164.349384166847 191.747218946628 0.177930010634695 3172000 714.756607458452 -2032.78731305397 2128.42312513724 95.6358120832688 273.944317424926 0.176130405672393 3172500 712.779884778479 -1992.22485437503 2122.53678254155 130.311928166515 110.465764745344 0.171936100008053 3173000 707.198597797687 -2001.16456639329 2105.91666297359 104.752096580304 197.02876514617 0.165785712569459 3173500 705.271309690903 -2014.62125768483 2100.1775280954 85.5562704105701 6.60402128991766 0.159386816857864 3174000 693.957533102772 -2065.66965502722 2066.487033357 0.817378329786607 290.964012955062 0.159115544757728 3174500 683.109876641387 -2090.72716064941 2034.18456476136 -56.5425958880503 19.9542009879652 0.158729358922266 3175000 679.183008772935 -2023.74485403865 2022.49102280126 -1.25383123739221 195.256854634252 0.160529431139014 3175500 703.258061380413 -2025.31854870036 2094.18241840914 68.8638697087872 127.244495288743 0.160584593379921 3176000 700.119901748998 -2075.43859654764 2084.83751489909 9.39891835144726 92.1583271315838 0.158835147859528 3176500 694.923510901588 -2029.62699028567 2069.36355029146 39.7365600057869 157.7803728086 0.156805472575148 3177000 732.68662047735 -2093.57468562567 2181.8156421776 88.2409565519338 223.732159552648 0.155437430725433 3177500 710.643566338472 -1935.44407869206 2116.17519102505 180.731112332989 151.588591867167 0.151396279982249 3178000 738.488295618093 -1936.9683748952 2199.0920400524 262.123665157196 79.8192895506395 0.145692892162863 3178500 725.572659315232 -1863.19132341559 2160.63148061718 297.440157201583 122.625261837438 0.14123189683962 3179000 712.725443235573 -1879.42848850579 2122.37466492321 242.946176417419 153.930925145984 0.141722966498789 3179500 714.538471902559 -1833.46436217509 2127.77355470063 294.309192525535 243.780148719112 0.144421846711665 SHAKE stats (type/ave/delta/count) on step 3180000 Bond: 1 0.957182 2.96738e-07 1000 Angle: 1 104.52 2.58279e-05 500 3180000 716.227437849303 -1910.91999223977 2132.80300688213 221.883014642359 45.850193000469 0.148078516689308 3180500 725.131861796645 -1912.22179164633 2159.31886087743 247.097069231097 41.4216885121987 0.150736910216582 3181000 709.629813975189 -1861.03334596966 2113.1564095956 252.123063625942 196.652387840537 0.151857691634167 3181500 687.910528685006 -1796.33807666381 2048.48008678767 252.14201012386 211.050943600228 0.152295304766847 3182000 714.361371039346 -1884.39094069732 2127.24617857173 242.855237874416 146.167433992978 0.15279322404007 3182500 686.824071808528 -1796.00674155915 2045.24480373295 249.238062173806 95.4508003597781 0.151936539005293 3183000 651.427621166885 -1792.47790405231 1939.84021802182 147.362313969507 87.3388992411144 0.150297362894894 3183500 688.386062253381 -1699.14280274326 2049.89614455216 350.753341808896 94.0849764979297 0.147853418607975 3184000 678.411663044299 -1759.38730862069 2020.19408693642 260.806778315724 195.416714131779 0.146565872914823 3184500 682.018634028014 -1780.02379135458 2030.93503059938 250.911239244798 84.804270372104 0.144106072356581 3185000 689.496916439264 -1700.63133197196 2053.2040786282 352.572746656246 100.267411392644 0.141375352248565 3185500 660.1259229706 -1678.3137536988 1965.74227547083 287.428521772034 66.0484524021985 0.139892119506 3186000 696.131644135086 -1685.25052972336 2072.96116475993 387.710635036568 244.752844368835 0.139664301769687 3186500 706.123707520914 -1808.44399231162 2102.71582327768 294.271830966065 124.621156000882 0.139195815778576 3187000 699.223037311818 -1718.65598741782 2082.16680575378 363.510818335963 260.060687483327 0.136143973026949 3187500 700.923293466358 -1751.15739036704 2087.22987824617 336.072487879138 97.9387990776903 0.13133491934294 3188000 689.122084537764 -1711.87794088271 2052.08789323185 340.209952349138 260.596243794408 0.126595403395332 3188500 704.975764817964 -1612.90923277188 2099.29744593105 486.388213159174 133.239212862013 0.122564505565753 3189000 689.935871163472 -1609.91093082765 2054.51121084096 444.600280013317 179.629860792444 0.120567568892313 3189500 701.471232825102 -1612.07727244844 2088.86154809036 476.78427564192 220.948981692731 0.12008144141069 SHAKE stats (type/ave/delta/count) on step 3190000 Bond: 1 0.957209 1.17896e-07 1000 Angle: 1 104.52 1.48511e-05 500 3190000 744.582503573788 -1564.44678978432 2217.2395506972 652.792760912882 188.369463222888 0.119345038896791 3190500 709.457722390823 -1529.34476266963 2112.64395024372 583.299187574093 189.651914975593 0.117594101693036 3191000 712.304120320256 -1534.10881813978 2121.12003722652 587.011219086743 153.771728583799 0.115464025314955 3191500 727.753126476214 -1579.61921465777 2167.1245394859 587.505324828125 168.639697202791 0.11476395137163 3192000 708.921801926994 -1496.97713951702 2111.04807061625 614.070931099221 166.724196473604 0.114150069944555 3192500 723.53033897282 -1579.13534109003 2154.5497993842 575.414458294171 120.367992671179 0.113343475241787 3193000 716.870420004933 -1582.20787582391 2134.71769794593 552.509822122013 157.57360058117 0.113145851527056 3193500 707.823866076575 -1551.7922209007 2107.77860513728 555.986384236576 265.656483344993 0.11330504258594 3194000 719.513669921972 -1529.78032353592 2142.58884483738 612.808521301463 128.194422198307 0.113756011364443 3194500 728.96349234676 -1570.63765242854 2170.72880236625 600.091149937713 160.754265985565 0.115770857068851 3195000 696.651549021886 -1559.8513614248 2074.50935273383 514.657991309033 174.047941383471 0.118744099475684 3195500 717.943057975684 -1534.00225831212 2137.91183065911 603.909572346984 150.223526744697 0.122564080783501 3196000 690.283805455478 -1625.43388979667 2055.54729974928 430.113409952613 207.111656891304 0.126593899525314 3196500 699.407528219167 -1614.24652410546 2082.71618817219 468.469664066732 180.633171840902 0.128572209787414 3197000 711.037719304028 -1776.52644988167 2117.3489112509 340.822461369226 271.332724054338 0.129390173591601 3197500 725.828156440237 -1663.80074865426 2161.39230742674 497.591558772485 166.996212245806 0.127246575627922 3198000 683.859617369485 -1692.43410176807 2036.41716462387 343.9830628558 166.331676309388 0.123178326536918 3198500 683.493948389895 -1649.42361784352 2035.32826484431 385.904647000789 218.846983100398 0.119277706368861 3199000 682.263661273037 -1683.80023287513 2031.66467989419 347.86444701906 89.4572737996931 0.116438068206121 3199500 696.652970863511 -1628.27108398986 2074.5135867354 446.242502745533 168.497456208426 0.114997779522665 SHAKE stats (type/ave/delta/count) on step 3200000 Bond: 1 0.957194 5.19584e-07 1000 Angle: 1 104.52 4.85302e-05 500 3200000 735.895619148891 -1608.15675161836 2191.37149225268 583.214740634313 122.928202023566 0.115017658255501 3200000 735.89562 -1608.1568 2191.3715 583.21474 122.9282 0.11501766 15.39766 14.619864 15.295162 3200500 721.936458054702 -1641.24767465099 2149.80349418123 508.555819530235 120.084710299406 0.115856197588443 3201000 704.991220585432 -1630.38946277879 2099.34347056734 468.954007788552 117.902204502881 0.11697469942613 3201500 720.140778312085 -1710.6016324999 2144.45626653808 433.854634038178 68.1028487165245 0.120134309479269 3202000 707.313798295024 -1631.51935237306 2106.25971038302 474.740358009964 117.327445789638 0.125726068373465 3202500 704.085596870805 -1802.93404082618 2096.64667778953 293.712636963353 65.5582616163338 0.130106737137202 3203000 693.831515001903 -1773.20560316441 2066.11177297147 292.906169807062 106.736579892317 0.132144972461461 3203500 718.409484102445 -1699.77556422327 2139.30076801765 439.525203794381 303.870803360431 0.133629203199873 3204000 719.278167509275 -1745.66330358689 2141.88755886677 396.224255279878 253.136836830012 0.134205739456025 3204500 700.986735171426 -1687.2033989167 2087.41879681056 400.215397893865 214.699286602664 0.133092906742515 3205000 678.695294789975 -1661.13516130191 2021.03869384207 359.903532540157 95.2691280410467 0.131451742254877 3205500 719.887615030202 -1774.45638001333 2143.7023895148 369.246009501472 208.518055082849 0.130821716848961 3206000 731.191580749464 -1725.44912015221 2177.36366916101 451.914549008804 134.227715823309 0.130276711398776 3206500 698.242759329348 -1761.36376709516 2079.2477053143 317.883938219138 135.425068230455 0.130092175455894 3207000 684.092543562294 -1703.77636094726 2037.11077905157 333.334418104308 130.310878086753 0.128700438508662 3207500 703.156139261552 -1695.13269615968 2093.8789117434 398.746215583725 160.462737421315 0.125880076302025 3208000 699.050088015966 -1670.16417732938 2081.65179228356 411.487614954183 26.5134590798276 0.12229914679504 3208500 675.592874244252 -1652.27865376728 2011.8002152264 359.521561459116 202.2896309784 0.120982033416336 3209000 730.702332550186 -1569.39975292659 2175.90677156761 606.507018641022 195.323256381761 0.120397495905045 3209500 707.14009837441 -1605.45250830519 2105.74246168044 500.289953375244 182.134000859171 0.121002657323957 SHAKE stats (type/ave/delta/count) on step 3210000 Bond: 1 0.957197 3.01088e-07 1000 Angle: 1 104.52 1.84783e-05 500 3210000 709.964319100681 -1631.41289251421 2114.1525087392 482.739616224986 111.207336925062 0.122294283545604 3210500 700.701031821897 -1661.19583275855 2086.56802102238 425.372188263829 157.721425621775 0.12380007127874 3211000 701.853211210136 -1670.01541370308 2089.99901449435 419.983600791263 170.183120143517 0.124058119232856 3211500 711.793614630141 -1702.55727107844 2119.59983845534 417.042567376896 141.370189832093 0.124080407895449 3212000 711.914964439026 -1709.79104581632 2119.9611974645 410.170151648172 86.1846268235835 0.124877097638609 3212500 709.135562199658 -1799.2054151042 2111.68461220652 312.479197102321 79.1435060032018 0.126524931894115 3213000 730.921550084303 -1700.63182238299 2176.55956395061 475.927741567627 257.888499686971 0.127258246784229 3213500 741.369582860536 -1739.51301851099 2207.67202145164 468.15900294065 151.530964098805 0.127598572748793 3214000 682.785322464044 -1798.92422548711 2033.21809784212 234.293872355014 146.338967461691 0.127324697298691 3214500 680.042055383889 -1761.03154945788 2025.04911691784 264.017567459967 109.946851369604 0.126276820901001 3215000 694.147314876126 -1728.98715474584 2067.05217107091 338.065016325069 163.304989255918 0.125381166533127 3215500 695.09617656035 -1845.36147610401 2069.87771913886 224.51624303485 99.4875505350054 0.123969845684671 3216000 738.935202487207 -1733.06899140836 2200.42285239478 467.353860986415 239.356622648705 0.122837916708446 3216500 698.281057514656 -1659.15999681115 2079.36175077035 420.201753959201 200.161770571948 0.120227792568766 3217000 714.277274496018 -1740.85503502175 2126.99575342603 386.140718404286 187.385338510564 0.118572643648595 3217500 712.551887661076 -1688.67832683309 2121.85784605872 433.179519225629 173.517893875698 0.117844044503942 3218000 701.152471214758 -1708.89836261491 2087.91233044651 379.013967831593 151.280552300333 0.116510311114724 3218500 713.707036582467 -1661.13096251051 2125.29768229333 464.166719782827 158.621622383088 0.114733523052058 3219000 728.817240360009 -1703.78833388071 2170.2932889237 466.504955042995 120.058706704084 0.113085782960264 3219500 716.261757893728 -1628.64454532322 2132.90520611393 504.260660790708 126.579119778269 0.112625776688185 SHAKE stats (type/ave/delta/count) on step 3220000 Bond: 1 0.957182 6.17378e-07 1000 Angle: 1 104.52 7.47701e-05 500 3220000 705.947086552074 -1727.31606830267 2102.18987619228 374.873807889615 111.047646617848 0.114745506680645 3220500 685.341097218884 -1712.5679582606 2040.82875863781 328.260800377213 207.450776856229 0.119087401851725 3221000 733.888844196764 -1652.37122551202 2185.39565912223 533.024433610214 225.467432759436 0.122742843437468 3221500 719.996533910956 -1684.18013997904 2144.0267313427 459.846591363655 150.390254903227 0.125881646315616 3222000 717.13350911016 -1785.17612943725 2135.50113237618 350.325002938936 204.928056251759 0.128403272884884 3222500 711.575701942842 -1744.99028408829 2118.95093168334 373.960647595056 263.994052280552 0.129124230622402 3223000 705.430169784915 -1719.62920989532 2100.65058632841 381.021376433094 167.203947523272 0.129283771474002 3223500 690.650284830585 -1768.39250089905 2056.63861274831 288.246111849263 131.24859994844 0.129982001934979 3224000 693.686028541308 -1710.6112260377 2065.6785391351 355.067313097391 267.247633768704 0.132137543871603 3224500 740.127391041133 -1785.40299865166 2203.97298633019 418.569987678532 146.169013405563 0.134761119894498 3225000 731.340755135849 -1753.97156092442 2177.80788501065 423.836324086222 186.55687208894 0.137555513605616 3225500 726.474379544738 -1674.51111061557 2163.31664948285 488.80553886728 221.606261345218 0.140358632062328 3226000 710.624303567298 -1800.11094228036 2116.1178297818 316.006887501441 174.948852551265 0.145381274851658 3226500 705.587404160284 -1801.56170601457 2101.11880344891 299.557097434346 357.981374398119 0.14948200995416 3227000 700.990492390718 -1695.79576237948 2087.42998516803 391.634222788549 160.724065419743 0.148279223946384 3227500 719.138503622991 -1811.31011658379 2141.47166366243 330.161547078636 156.713987492571 0.148961009935763 3228000 711.445515207665 -1812.74217546158 2118.56325781668 305.821082355098 193.896054705118 0.150238609639162 3228500 711.623336677595 -1808.63130430328 2119.09277978932 310.461475486046 124.88954546405 0.150522657925366 3229000 685.360189092015 -1899.98069285359 2040.88561097586 140.904918122272 160.165527545549 0.150730497430635 3229500 694.968132237789 -1943.07771343362 2069.49642501113 126.418711577509 83.8188838738049 0.15166985962584 SHAKE stats (type/ave/delta/count) on step 3230000 Bond: 1 0.957182 8.63803e-07 1000 Angle: 1 104.52 7.49781e-05 500 3230000 689.821359983151 -1991.81355159014 2054.1702160999 62.3566645097571 160.074938475043 0.155275386318239 3230500 699.180430251889 -1911.78839748919 2082.0399292049 170.251531715707 200.610276535057 0.16094829161549 3231000 681.806569681918 -1905.05364556533 2030.30353918882 125.249893623487 176.515102929637 0.165616651283931 3231500 700.333759060555 -1875.77944868625 2085.47434545462 209.694896768371 88.2765221726246 0.167695077013334 3232000 703.241906085658 -1965.35419052379 2094.13431070005 128.780120176251 137.630589451109 0.167176654412282 3232500 718.744271344684 -1912.72161134513 2140.29770725676 227.576095911627 121.840715487052 0.163773110871955 3233000 678.57127481854 -1874.23824824575 2020.66938354479 146.43113529904 182.116887557715 0.158787483389817 3233500 710.270745438879 -1791.15936200041 2115.06499404898 323.905632048572 296.130188194811 0.152431520582749 3234000 725.345902788281 -1801.74820660746 2159.95623840087 358.208031793416 226.424817224987 0.149622732132323 3234500 709.154697593449 -1917.94262100477 2111.74159414167 193.798973136897 136.759086768888 0.148153009541692 3235000 694.04608953468 -2000.02739209526 2066.75073928933 66.7233471940663 12.9317920460573 0.148203430812946 3235500 712.499867425233 -1946.33148357012 2121.70293867936 175.371455109234 117.22053870232 0.150020544621156 3236000 706.503943261367 -1792.28990532195 2103.84810038367 311.558195061722 94.6347062852069 0.15220971697051 3236500 718.969673060474 -1913.57197747829 2140.96891507677 227.396937598478 191.129276297253 0.155999279306292 3237000 699.423993018089 -1885.80055699709 2082.76521753185 196.964660534758 174.227902113351 0.156642201961833 3237500 683.548502246223 -1841.05832514034 2035.49071691283 194.432391772493 74.9918314333485 0.155275708586601 3238000 683.606289737816 -1835.24891180624 2035.662798195 200.413886388762 284.349310516494 0.155862071784168 3238500 697.281219253555 -1860.03260049732 2076.38440316122 216.351802663904 84.2556494858798 0.154720844421523 3239000 719.77237094264 -1903.65578487896 2143.35921230113 239.70342742217 111.925546510663 0.152861883674063 3239500 696.03769067903 -1839.01861631853 2072.68138741129 233.662771092761 157.076445417484 0.151584440846644 SHAKE stats (type/ave/delta/count) on step 3240000 Bond: 1 0.957197 1.61846e-07 1000 Angle: 1 104.52 2.19479e-05 500 3240000 690.026983322226 -1901.14685621642 2054.78252729142 153.635671075001 225.930153638426 0.151714681814471 3240500 716.899942235464 -1949.1506006965 2134.80561010723 185.655009410731 120.102179308765 0.150958861656906 3241000 713.819640929907 -1857.86472185879 2125.63299881169 267.7682769529 274.014707915301 0.149545843360479 3241500 736.826687192376 -1809.09927505687 2194.14405389695 385.04477884008 260.400062020386 0.147714297175632 3242000 715.892754823771 -1888.80741265317 2131.80637798258 242.998965329411 74.0725366028352 0.145621053133785 3242500 699.753279224218 -1838.28622886985 2083.74577562477 245.459546754919 118.011492710338 0.140553955190712 3243000 715.180419906414 -1748.03065045537 2129.68516623704 381.654515781664 312.643868647737 0.134994135929749 3243500 697.042545474024 -1797.9328943106 2075.67367340173 277.740779091125 158.651050116607 0.131038738088569 3244000 722.826966728436 -1827.34276433191 2152.4552769483 325.112512616394 67.352474732567 0.129295495530445 3244500 697.598346935141 -1749.01952423315 2077.32875524425 328.309231011099 156.887850364168 0.129577822739176 3245000 719.629230469127 -1815.18813366663 2142.93296441368 327.744830747049 135.152262789062 0.132284898395386 3245500 723.423077224725 -1791.14136257714 2154.23039221439 363.089029637254 123.085740447135 0.135320461996555 3246000 716.922417200994 -1801.52015565364 2134.87253671675 333.352381063111 200.353211987435 0.139052596924162 3246500 716.080183550161 -1834.09430932866 2132.36450872443 298.270199395768 241.04628703949 0.141254519410658 3247000 715.179552751729 -1770.36033479105 2129.68258399846 359.322249207408 185.875142298169 0.141641595399717 3247500 709.81372797032 -1824.99679059708 2113.70407406793 288.707283470858 219.708535652078 0.142847300626342 3248000 723.305689852293 -1895.28318461932 2153.88083266436 258.59764804504 213.471445295535 0.144807830045747 3248500 708.00577548653 -1862.51985640746 2108.32030029726 245.800443889802 179.246546101429 0.144712279887633 3249000 716.218283267945 -1739.4649262364 2132.77574610208 393.310819865676 264.247549095685 0.14197263018644 3249500 702.46433753267 -1803.75850944369 2091.81884432689 288.060334883204 221.381386468068 0.137338349272807 SHAKE stats (type/ave/delta/count) on step 3250000 Bond: 1 0.957228 6.89647e-07 1000 Angle: 1 104.52 4.79955e-05 500 3250000 715.562586010559 -1815.75478292165 2130.82319163648 315.068408714829 181.357134050726 0.132288938881362 3250500 714.169075328628 -1765.91527361506 2126.67355478164 360.758281166586 160.895385469724 0.128392776894315 3251000 667.386161509998 -1783.44917734168 1987.36202608247 203.912848740784 122.486415106711 0.126237253447585 3251500 707.402521543789 -1704.32316203742 2106.52391306746 402.200751030035 177.015995016212 0.124981326711997 3252000 692.269345479314 -1667.0198509375 2061.45989888935 394.440047951854 147.352220832915 0.124365320753043 3252500 702.926677126083 -1707.24416773732 2093.19561268694 385.951444949621 257.861937229196 0.12455199751996 3253000 711.727792512566 -1623.88620441996 2119.40383142898 495.517627009021 110.457440957377 0.124160018929157 3253500 707.357286596067 -1706.44142903005 2106.38921111746 399.947782087412 253.414995302698 0.12609894335209 3254000 725.603864976143 -1625.00360554666 2160.72440574669 535.720800200034 224.818925066073 0.128896801431545 3254500 710.440233414092 -1743.43115654439 2115.56970029739 372.138543752993 144.533603231933 0.13542896543932 3255000 708.502152852901 -1727.07426816457 2109.79842733289 382.724159168322 173.509750351225 0.141117902845677 3255500 723.429407952788 -1800.68930967933 2154.24924404153 353.5599343622 288.412341007317 0.143288534101731 3256000 697.43225961619 -1855.65883302375 2076.83417556949 221.17534254574 23.2928733802561 0.143849845292219 3256500 690.538920129685 -1921.19565048457 2056.30698768567 135.111337201107 75.9492269727747 0.144867942510511 3257000 750.438878428239 -1874.82781903009 2234.67883497889 359.851015948803 112.637897894124 0.1424373416599 3257500 717.204406992878 -1833.40356125512 2135.71225416439 302.308692909267 225.266145345853 0.139023089210944 3258000 730.393459374568 -1843.64537597331 2174.98699999382 331.341624020508 270.059684411879 0.137541118494694 3258500 726.357777819544 -1846.36530076284 2162.96942945614 316.604128693306 149.961168079534 0.134973146903377 3259000 683.698988975147 -1650.6213020187 2035.93884069444 385.317538675746 150.49983536215 0.130031530307964 3259500 752.803454755754 -1757.11269837138 2241.72013950706 484.607441135683 119.616747285276 0.12604403993702 SHAKE stats (type/ave/delta/count) on step 3260000 Bond: 1 0.957221 1.67042e-07 1000 Angle: 1 104.52 1.83334e-05 500 3260000 682.868641685329 -1797.14949887211 2033.46620825551 236.316709383403 108.340822047681 0.121771481170444 3260500 720.690398783531 -1814.96487823014 2146.09294244882 331.128064218688 127.282046552697 0.11967908491036 3261000 694.142617849027 -1753.80463283397 2067.03818412627 313.2335512923 174.742850496244 0.118644253344063 3261500 669.93044489439 -1709.87470504289 1994.93846753923 285.063762496333 204.164063412977 0.118537312501691 3262000 700.409303529508 -1673.95165665366 2085.69930398318 411.747647329522 115.783072710171 0.118965232296301 3262500 704.833084164771 -1699.89861344634 2098.87256730999 398.973953863653 111.409443539401 0.119945585127863 3263000 685.180176237939 -1761.33236915724 2040.34956343543 279.017194278192 30.7645278835923 0.120258139423499 3263500 668.522479469095 -1772.36041216102 1990.74578692694 218.385374765925 169.541778628005 0.123866967089026 3264000 687.211288787602 -1736.86814425772 2046.39786977545 309.529725517724 177.079972418104 0.127053102546103 3264500 721.710699303953 -1755.39212568816 2149.13122317207 393.739097483913 210.385973976409 0.129376160605362 3265000 700.818188975441 -1788.11051448076 2086.91689501987 298.806380539115 220.646927183781 0.131890069679923 3265500 668.203439005828 -1701.69416667306 1989.7957389067 288.101572233645 105.749543704864 0.133277607215611 3266000 688.11846040197 -1782.76872961345 2049.09927193436 266.330542320917 182.149054159743 0.134303483359552 3266500 691.371761822872 -1750.25310700398 2058.7870480319 308.533941027918 116.624144745836 0.133807850387595 3267000 715.656012040819 -1792.93958128098 2131.10139840116 338.161817120178 251.384171920105 0.13525036372407 3267500 747.634548882795 -1742.03834153776 2226.32802046001 484.289678922255 276.954683115955 0.136604730567947 3268000 682.282978996796 -1770.99170743732 2031.72220477685 260.730497339534 198.512412729772 0.139511835646235 3268500 690.357333630633 -1796.83109836345 2055.76625409922 258.935155735765 266.734252177634 0.145124153458574 3269000 715.437195222687 -1850.50941480527 2130.44979928194 279.940384476661 162.224814288512 0.15143224814639 3269500 693.151768366799 -1827.0712595503 2064.0876035657 237.016344015405 277.589215488682 0.155980872250492 SHAKE stats (type/ave/delta/count) on step 3270000 Bond: 1 0.957202 6.99417e-07 1000 Angle: 1 104.52 9.57013e-05 500 3270000 703.58512011186 -1926.7784359054 2095.15634346283 168.37790755743 122.457962660384 0.158125908738137 3270500 653.866663225278 -1983.19174993785 1947.10326878077 -36.088481157075 112.533733202022 0.15866602303959 3271000 701.873265747638 -1822.36469460859 2090.05873348251 267.69403887392 234.967197512248 0.160677385300461 3271500 717.367363693169 -1818.88585027639 2136.19751139136 317.311661114974 174.744613090489 0.162427801989958 3272000 714.045288691706 -1777.75433315722 2126.3049393147 348.550606157486 182.45171346369 0.16439637916686 3272500 714.981635595447 -1840.99252138503 2129.0932205034 288.100699118368 210.914125466043 0.169754433629187 3273000 705.052374285157 -1888.43142679222 2099.52557584251 211.094149050296 115.592075074339 0.17892822404473 3273500 697.472879151309 -2078.68746135753 2076.95513360888 -1.73232774865301 94.3222149894391 0.184408265702942 3274000 697.57619293401 -2021.64553998029 2077.2627844119 55.617244431603 302.413332105422 0.185182402804374 3274500 705.313517397026 -2013.92659141243 2100.30321543685 86.3766240244199 236.948748701941 0.181580834633484 3275000 707.797551807698 -1948.1655174301 2107.70024573799 159.534728307889 202.785202863131 0.177008355444354 3275500 698.344798771103 -1947.09485784949 2079.55156134759 132.456703498095 142.388481254076 0.172373706193831 3276000 701.899486510801 -1978.07019000303 2090.13681443776 112.066624434723 197.165782438037 0.16933931983893 3276500 702.813337088001 -2034.73878314404 2092.85810540749 58.1193222634502 165.467214111176 0.167627314866359 3277000 715.275855224828 -1954.02920581948 2129.96935631873 175.940150499259 196.859442601639 0.164015024680444 3277500 703.581653568839 -1818.98725359817 2095.14602068966 276.158767091489 222.717605970272 0.1602313613381 3278000 726.372514217584 -1927.3914424725 2163.01331193312 235.621869460618 200.520746595479 0.158801741887387 3278500 706.787639921311 -1896.566084889 2104.69290059293 208.126815703929 193.713800512807 0.158960921693449 3279000 700.474004185368 -1921.59140887771 2085.89197148805 164.300562610333 96.3916726585854 0.158990109137046 3279500 723.569654604019 -1948.1779948661 2154.66687462037 206.488879754271 239.267007774261 0.161690270850084 SHAKE stats (type/ave/delta/count) on step 3280000 Bond: 1 0.957195 2.15617e-07 1000 Angle: 1 104.52 3.59041e-05 500 3280000 715.4070146043 -1898.10266413922 2130.35992655402 232.257262414798 195.768809341074 0.164583259485529 3280500 709.663920832656 -1840.94100902779 2113.25797399305 272.316964965256 148.543458668433 0.165988124107068 3281000 697.68138557553 -1890.83268038657 2077.57603013564 186.743349749072 219.546704970738 0.168808092640525 3281500 703.792101378708 -2032.59769577808 2095.77269833137 63.1750025532911 234.10327469368 0.17228144643301 3282000 678.835960384626 -2010.21447381206 2021.45757196288 11.2430981508226 209.483014891452 0.179285994485131 3282500 711.004332351197 -2143.25853854571 2117.24949060652 -26.0090479391847 64.8076656739027 0.184451372187132 3283000 673.486076126483 -2118.15621763456 2005.52653018863 -112.62968744593 291.702930876683 0.189367585410274 3283500 704.783879325761 -2129.46326252675 2098.72604370164 -30.7372188251052 172.888136494461 0.190644356197467 3284000 699.482449070633 -2125.86812704617 2082.93928967437 -42.9288373718 207.591936456611 0.192679793918812 3284500 694.116098049877 -2064.2621968198 2066.95921269292 2.69701587312329 293.395264323691 0.196009326355821 3285000 720.012141409212 -2109.46134183352 2144.07320780737 34.611865973844 230.417973157353 0.203711305117446 3285500 706.613435376965 -2191.20675118258 2104.17414920705 -87.0326019755353 265.014533606011 0.21415337823685 3286000 699.818543284593 -2148.05525124945 2083.94012085207 -64.1151303973725 158.937887397895 0.219261929358933 3286500 714.076153272568 -2218.41255121095 2126.39684876607 -92.0157024448813 12.2018916058991 0.219775104602405 3287000 679.990856165271 -2222.82906138034 2024.89665438758 -197.932406992763 361.964991063327 0.222676645694423 3287500 699.658976511587 -2279.29525762357 2083.46495824969 -195.830299373876 88.1232999291799 0.22684821139381 3288000 746.317539415665 -2322.92421630605 2222.4061911595 -100.518025146545 337.820507382046 0.230299584428637 3288500 703.277726374254 -2314.52183290568 2094.24097740281 -220.280855502871 516.467270686787 0.230077865896192 3289000 701.355554754062 -2336.52229131739 2088.517078548 -248.005212769393 -11.2701301612549 0.224953146112241 3289500 685.209895002127 -2283.25528332739 2040.4380608404 -242.817222486992 69.4144823267525 0.217315267214603 SHAKE stats (type/ave/delta/count) on step 3290000 Bond: 1 0.957228 1.00391e-07 1000 Angle: 1 104.52 7.06921e-06 500 3290000 683.164657297235 -2236.60952929162 2034.34769220013 -202.261837091494 -57.8101967575311 0.207869331213478 3290500 700.371565574516 -2266.24394003894 2085.58692679735 -180.65701324159 85.3000221126801 0.202883740919729 3291000 675.107203782636 -2230.66224559743 2010.35397152482 -220.308274072612 188.254276805659 0.200117081547159 3291500 697.139890052275 -2281.36258738409 2075.96354893319 -205.399038450902 228.762331652115 0.199786326496213 3292000 710.617656411962 -2270.49706455914 2116.09803568828 -154.399028870856 29.8711856168425 0.197636220970688 3292500 688.624893265035 -2199.35401604948 2050.60734252207 -148.746673527413 87.9881320328116 0.195092543125862 3293000 717.975756644175 -2045.59449154008 2138.00920171025 92.4147101701742 365.07589323056 0.192004315578443 3293500 661.823242818507 -2097.62470593996 1970.79660414348 -126.828101796481 218.251023244553 0.188365736241489 3294000 718.812842270412 -2151.95330492761 2140.5018997644 -11.4514051632082 184.573371327985 0.18915578055658 3294500 703.883488495686 -2118.69092898878 2096.04483356046 -22.6460954283143 283.841553388927 0.192016700603192 3295000 738.372437840663 -2253.2222381262 2198.74703537509 -54.4752027511049 151.32662964408 0.194667532818807 3295500 673.089058945189 -2350.30258041108 2004.34428081741 -345.958299593668 51.4803848748174 0.197750471382924 3296000 718.057907402023 -2531.31190835224 2138.25383263905 -393.058075713187 209.902770340668 0.203886857756475 3296500 740.781488466515 -2464.64484044852 2205.92077676927 -258.724063679248 25.2048530848859 0.212858795048278 3297000 696.272220782595 -2605.50060129129 2073.37977801133 -532.120823279953 124.060241260401 0.221945547800793 3297500 702.903933366341 -2483.42083648211 2093.12788565416 -390.292950827954 77.9528958052613 0.225465196300992 3298000 702.411316444582 -2481.09387197524 2091.66095658045 -389.432915394791 85.3905992887579 0.226850919603959 3298500 699.130203526207 -2486.85479572845 2081.89036259253 -404.964433135914 17.1652508155953 0.227875154864727 3299000 686.234269229935 -2368.36412526183 2043.48847236862 -324.875652893212 101.480999717411 0.228183658616988 3299500 690.155146312607 -2406.99472715738 2055.16417479165 -351.830552365725 98.9932333883016 0.22918923550852 SHAKE stats (type/ave/delta/count) on step 3300000 Bond: 1 0.957196 3.6199e-07 1000 Angle: 1 104.52 3.43596e-05 500 3300000 712.661065936527 -2496.36129906828 2122.18296031972 -374.178338748557 59.0742513647037 0.229507870725958 3300000 712.66107 -2496.3613 2122.183 -374.17834 59.074251 0.22950787 15.315865 14.698055 15.234449 3300500 719.570190392547 -2493.77718574656 2142.75715314732 -351.020032599247 289.56586133951 0.228055970057491 3301000 686.354189338813 -2294.14690506096 2043.84557397529 -250.301331085665 198.090741632093 0.22221057614923 3301500 688.229632356004 -2319.51315141725 2049.43032302975 -270.082828387498 81.8379334683808 0.213853517963752 3302000 709.409342658549 -2300.51520019025 2112.49988366234 -188.015316527916 120.844079437768 0.20822074987721 3302500 684.030806421317 -2255.59625984944 2036.92693638798 -218.66932346146 264.870354223663 0.206765352927255 3303000 687.494767322782 -2316.80358222225 2047.2420204464 -269.561561775849 141.153854659265 0.205561064279292 3303500 687.987979171486 -2270.1743123976 2048.71072111096 -221.463591286643 96.862337991113 0.202943320326875 3304000 673.687170924938 -2277.95660938854 2006.12535615947 -271.831253229071 37.3598882638359 0.199543235218461 3304500 698.076828793672 -2162.59199529673 2078.75359251337 -83.8384027833627 67.3894732412154 0.192783943965589 3305000 705.958026706991 -2156.40775092487 2102.22245410548 -54.1852968193939 169.350670780255 0.183250314175673 3305500 687.169373711317 -2046.90547871448 2046.27305383569 -0.632424878790744 160.818312039426 0.176962454499152 3306000 688.55559718787 -1975.48841995907 2050.40099063727 74.9125706782065 48.1385545231785 0.174528331310592 3306500 703.03498589556 -1994.93221615728 2093.51813770763 98.5859215503565 -92.3734206613601 0.176076651747543 3307000 703.555245422498 -2062.54985304413 2095.06738173931 32.5175286951812 142.935569442728 0.178634172913572 3307500 704.151467987993 -2016.66498844884 2096.84283072836 80.1778422795251 98.8553748021052 0.180683343306109 3308000 719.681229671314 -2089.9141710523 2143.08780915841 53.1736381061073 219.787479867647 0.182873626269748 3308500 715.499337969726 -2072.56055864669 2130.63484977112 58.0742911244247 62.062728229974 0.186697334511782 3309000 736.567848708379 -2218.71573171819 2193.37327709088 -25.3424546273122 237.024520938823 0.197159320694637 3309500 693.901437454883 -2219.35686948161 2066.31999009649 -153.036879385127 182.266291264482 0.202908773458896 SHAKE stats (type/ave/delta/count) on step 3310000 Bond: 1 0.957198 6.33217e-08 1000 Angle: 1 104.52 6.49826e-06 500 3310000 688.74061589745 -2156.31749689876 2050.9519447606 -105.365552138162 263.727784486187 0.20500054791262 3310500 769.938876860261 -2248.79045624306 2292.74650048875 43.9560442456927 30.7678408799183 0.206574375109106 3311000 724.997342125248 -2220.76263375599 2158.9182842666 -61.844349489395 271.642707361779 0.209339690517217 3311500 732.109546980675 -2240.44475254746 2180.0972158456 -60.3475367018582 302.168934051159 0.21122161046278 3312000 710.086758799121 -2241.83591795825 2114.51711325334 -127.31880470491 109.019634249401 0.210284074341506 3312500 680.098264259181 -2220.06457271604 2025.21649735023 -194.848075365807 251.232583479194 0.210585413281922 3313000 700.606900229088 -2258.41807735855 2086.28771321291 -172.130364145642 216.437979809498 0.206782167122616 3313500 706.329162655054 -2226.33667044877 2103.32763358362 -123.009036865151 130.722769926007 0.19996899655241 3314000 684.748880310045 -2229.43729406931 2039.06523781027 -190.372056259033 86.1871379253506 0.193632516274107 3314500 686.785014829968 -2163.21991873736 2045.12849872017 -118.091420017182 162.727422209612 0.187761171072354 3315000 697.968102356249 -2087.15861582451 2078.42982374885 -8.72879207565848 115.82047185934 0.182182931857488 3315500 719.174010423006 -2125.52850956537 2141.57739684973 16.0488872843594 283.922541542267 0.179449176060042 3316000 735.557618824737 -2135.79119307589 2190.3649850043 54.5737919284138 199.758590105354 0.176179561781485 3316500 702.338791341135 -2036.30681859011 2091.44498920677 55.138170616659 73.3806678169673 0.172611334737525 3317000 707.233328979057 -2094.26651348584 2106.02008650101 11.7535730151735 148.458270777112 0.171611820831328 3317500 701.775711257972 -1970.2810777325 2089.7682328707 119.487155138198 166.709023518939 0.168846995748107 3318000 694.916939781004 -2080.45952789727 2069.34398261645 -11.1155452808221 110.091078607793 0.166716191041217 3318500 712.835918760715 -1967.82822911636 2122.70364217228 154.875413055916 274.724278912688 0.163947839834565 3319000 724.950021897884 -2003.7653234974 2158.77737270991 155.012049212514 120.019282475551 0.162488627409292 3319500 744.464687418998 -2019.28174213404 2216.88871430653 197.606972172491 220.865770061426 0.162100430788012 SHAKE stats (type/ave/delta/count) on step 3320000 Bond: 1 0.957208 1.86877e-07 1000 Angle: 1 104.52 2.28298e-05 500 3320000 708.045978936194 -2035.76130989207 2108.44001930522 72.6787094131487 118.271637921849 0.160860513891517 3320500 682.853164325405 -2047.79125478194 2033.42011932057 -14.3711354613636 326.803127339728 0.159345296967722 3321000 689.453156150334 -2003.19985998421 2053.07376796028 49.8739079760667 203.109980766255 0.155943335470196 3321500 713.963666385247 -1833.24622147464 2126.0618820239 292.815660549255 139.406306302628 0.152953248735033 3322000 659.891991897826 -1876.82266799843 1965.0456686822 88.2230006837667 151.670973480555 0.149217484769349 3322500 726.125530964106 -1871.72250164502 2162.27783797913 290.55533633411 -10.9993318166279 0.141057502562593 3323000 711.605981554258 -1903.847192392 2119.04109919559 215.193906803588 152.182794579293 0.137143928144316 3323500 704.654188740674 -1902.20341229522 2098.33984728522 196.13643499 144.90313999045 0.135668833893101 3324000 698.452001041051 -1865.62172364173 2079.87079140163 214.249067759901 152.632960781429 0.13382465921552 3324500 708.806575344149 -1744.95738539406 2110.70494552863 365.747560134569 222.4035776197 0.131977181294298 3325000 672.993200057459 -1728.30223364399 2004.05882941862 275.75659577463 146.194558683795 0.130311040465205 3325500 723.171186522515 -1775.63862820152 2153.48030471608 377.841676514566 170.757453022695 0.128801995730276 3326000 702.074440659646 -1752.05182409815 2090.65779801783 338.605973919687 193.723522788638 0.127278971187967 3326500 704.819937320613 -1743.26486833039 2098.83341825305 355.568549922654 145.181495788543 0.122667622600503 3327000 683.062795525479 -1576.42412506544 2034.04436523776 457.620240172321 56.812979738076 0.115965714144813 3327500 728.186219275811 -1537.37950039941 2168.41421588815 631.034715488744 186.486072215335 0.114346592996902 3328000 717.976003942188 -1585.83903321375 2138.0099381215 552.170904907754 96.38330136759 0.11345782258726 3328500 703.5117759229 -1580.45680188411 2094.93793699236 514.481135108255 94.3052189353404 0.112877949434683 3329000 711.074409213524 -1533.87966041416 2117.4581675362 583.578507122043 160.630059416617 0.113317760734697 3329500 712.689242598497 -1564.62124369331 2122.26686560762 557.645621914319 141.388782592432 0.114905220113881 SHAKE stats (type/ave/delta/count) on step 3330000 Bond: 1 0.95719 5.8269e-07 1000 Angle: 1 104.52 3.76133e-05 500 3330000 728.880709982744 -1528.05508592749 2170.48229062213 642.427204694642 225.460148196411 0.117498635452854 3330500 701.954033184615 -1622.66593730613 2090.29924511798 467.633307811851 199.542829069599 0.119607065385252 3331000 692.305172405057 -1703.09033904203 2061.5665853564 358.476246314377 107.989642151821 0.121444662062682 3331500 698.592506414804 -1655.57345214808 2080.28919241196 424.715740263876 96.935587866333 0.122637798999577 3332000 733.525374981439 -1626.08351650455 2184.31330986502 558.229793360468 139.793207574666 0.123654546854293 3332500 726.451931183554 -1663.33513264808 2163.24980209653 499.914669448456 155.056421041016 0.124677239159187 3333000 709.480617960632 -1664.16301972202 2112.71212934096 448.549109618942 228.461948065946 0.12414795875588 3333500 743.921777045165 -1643.67995724395 2215.27201992066 571.592062676709 203.685363331414 0.121987947000097 3334000 718.573135446414 -1579.61057220949 2139.78809377488 560.17752156539 225.410353294289 0.121049866362772 3334500 727.689327631795 -1639.60159686039 2166.93455742151 527.332960561125 222.341729264459 0.11992539282507 3335000 712.98900648825 -1633.29489979365 2123.15951128361 489.864611489957 170.251194202629 0.116380910289975 3335500 673.510690134857 -1597.5922849818 2005.59982650248 408.00754152068 133.549524955298 0.112582867899414 3336000 694.039902217458 -1632.10224148848 2066.73231451519 434.630073026707 130.091354833338 0.111161516986223 3336500 729.979919722155 -1660.39420544794 2173.75554952499 513.361344077046 113.735024026932 0.111228072947811 3337000 727.550703614308 -1726.48436802556 2166.52175876888 440.037390743324 55.6312141360711 0.114923638632734 3337500 711.45117017357 -1687.09022117785 2118.5800973395 431.489876161649 211.184117638114 0.118803017479606 3338000 724.114710526841 -1784.36238114662 2156.28995808476 371.927576938139 177.630621914997 0.121344707065139 3338500 702.436277423985 -1692.91750002694 2091.73528611477 398.817786087832 218.323676080316 0.12354308307512 3339000 708.47754642769 -1682.17130667272 2109.72515360041 427.553846927685 184.234439230422 0.125006518434669 3339500 689.347109101412 -1665.2979732028 2052.75797795719 387.460004754384 111.178539662103 0.125842557070044 SHAKE stats (type/ave/delta/count) on step 3340000 Bond: 1 0.957208 4.33783e-07 1000 Angle: 1 104.52 5.74342e-05 500 3340000 718.552825602767 -1703.33227189431 2139.72761452861 436.395342634304 60.3652594331945 0.125587146043353 3340500 682.670121423561 -1629.25171497415 2032.8750488153 403.623333841151 91.6809579732198 0.124756539470101 3341000 698.733144936617 -1638.59075559248 2080.70798991448 442.117234322001 110.962806204713 0.124724338849878 3341500 678.259173858126 -1633.50435919304 2019.74000017906 386.235640986021 174.450917425699 0.125226706698468 3342000 690.028872481255 -1649.68798336918 2054.78815288441 405.100169515234 174.666395519342 0.126846435464214 3342500 709.606561209073 -1781.61837165241 2113.08716682875 331.468795176336 220.850159339735 0.129917397863906 3343000 673.063095715792 -1785.21290233192 2004.26696675375 219.054064421828 184.093312676907 0.135256471159799 3343500 680.776294739516 -1804.17889337348 2027.23555634015 223.056662966671 151.641206174143 0.141517792180427 3344000 691.697428007732 -1848.00050113458 2059.75682631964 211.756325185057 221.254221224041 0.144553458328562 3344500 681.760129968025 -1829.35432717216 2030.1652496509 200.810922478738 136.304411555329 0.144446075912967 3345000 689.704879515068 -1895.14029430335 2053.82335715616 158.683062852815 206.222658999521 0.147594814661098 3345500 718.773781587683 -1943.54073433115 2140.38558372124 196.844849390091 196.923288829504 0.152536709307681 3346000 712.952794035778 -1871.02762445409 2123.05167678379 252.024052329702 131.652364856811 0.153993673066416 3346500 724.644039745127 -1794.88534868352 2157.86621010853 362.980861425008 248.17749759997 0.154942367670257 3347000 694.664249264237 -1950.45909351786 2068.59151340696 118.132419889103 132.116504855395 0.15858328481485 3347500 669.907641104671 -2090.24363329353 1994.87056174742 -95.3730715461118 163.120106773983 0.164116922917633 3348000 669.0546423137 -2174.72855931394 1992.33047700603 -182.398082307913 234.469674982956 0.168834894124541 3348500 720.03372405948 -1967.70151862114 2144.13747725441 176.435958633273 88.1370663478349 0.169395850683579 3349000 704.517208004473 -2077.64191912579 2097.93194204365 20.2900229178663 119.951571935028 0.169220863465025 3349500 698.11510644153 -2081.78790665611 2078.86757681239 -2.92032984372145 399.991655226726 0.168406316302423 SHAKE stats (type/ave/delta/count) on step 3350000 Bond: 1 0.957212 6.14918e-08 1000 Angle: 1 104.52 5.46917e-06 500 3350000 729.919761607651 -2011.46527397796 2173.57640893259 162.111134954639 56.9118350452495 0.163985253191329 3350500 698.220632401805 -2086.23646115563 2079.18181510247 -7.0546460531591 133.195034456906 0.163655032037428 3351000 692.24047628153 -2026.3028789607 2061.37393134805 35.0710523873554 258.770843243832 0.164030866186188 3351500 721.245299800193 -2065.65961775776 2147.74534292152 82.0857251637585 78.8509923156868 0.16376731290747 3352000 717.8403322503 -2093.78844929233 2137.60593099037 43.8174816980395 254.891669342204 0.165457050408423 3352500 702.881151996121 -2094.77847156747 2093.06004662379 -1.71842494368275 216.131510956868 0.166586785106235 3353000 691.579666801415 -2085.43378056172 2059.40615355613 -26.0276270055874 158.046603502683 0.167544927174569 3353500 681.777564539372 -2074.73178781763 2030.21716682724 -44.5146209903862 75.5678188630061 0.171304219562948 3354000 700.749975265139 -2091.21997381348 2086.71376623877 -4.50620757471097 38.6948918249696 0.174944265553562 3354500 689.385176538834 -2169.00615909578 2052.87133628543 -116.134822810352 207.013481404013 0.178088116032173 3355000 688.824781682304 -2080.63867900043 2051.20257609574 -29.4361029046918 191.261974040243 0.179457324668449 3355500 710.010876759523 -2185.16617594848 2114.29114949704 -70.8750264514351 284.702934619952 0.183765933009576 3356000 719.636538927468 -2141.61899311583 2142.95472775463 1.33573463880111 221.420640365803 0.186689896196547 3356500 723.971939259298 -2188.24569523235 2155.86480962964 -32.3808856027067 224.220924565692 0.192163101074929 3357000 704.903552127767 -2144.75634337621 2099.08240887068 -45.6739345055271 172.375211584369 0.196782111807762 3357500 712.779449070757 -2235.79278746316 2122.53548507835 -113.257302384804 286.355182121831 0.20194795289207 3358000 699.644776684819 -2105.46587548689 2083.42267359034 -22.0432018965535 245.967797463533 0.204569712274412 3358500 728.202515756655 -2155.90601273059 2168.46274402532 12.5567312947255 340.113989972801 0.206174011548723 3359000 710.215169514549 -2174.51180870953 2114.89949843647 -59.6123102730635 199.274893974584 0.205418151944599 3359500 731.254436098851 -2178.65988961852 2177.55084165831 -1.10904796021623 206.692606542271 0.20326082510975 SHAKE stats (type/ave/delta/count) on step 3360000 Bond: 1 0.957228 1.66007e-07 1000 Angle: 1 104.52 1.38961e-05 500 3360000 720.414437951108 -2197.82399893204 2145.27117821295 -52.552820719081 209.820151248117 0.194717303602521 3360500 698.583080523804 -2215.28958554963 2080.26112371813 -135.028461831504 443.966173210752 0.189587280147652 3361000 706.898276029698 -2141.84775749961 2105.02235603148 -36.825401468132 80.1086511369989 0.182805864988123 3361500 717.050786247667 -2134.29704184704 2135.25479781744 0.957755970395738 51.9371087544338 0.179666606385263 3362000 683.475043763497 -2064.90657360908 2035.27197009505 -29.6346035140323 81.7755012321878 0.176674959043198 3362500 661.355955157858 -1980.06702236291 1969.40510128413 -10.661921078776 195.113637683253 0.17418027590995 3363000 700.625938093143 -2013.98869222539 2086.34440472116 72.355712495767 126.65651873676 0.170451434020863 3363500 713.680658902561 -2045.79782770337 2125.21913406683 79.4213063634593 119.554903282513 0.165708271504956 3364000 681.383986576293 -2070.33729757043 2029.04515886058 -41.2921387098497 -82.2330505526979 0.162337682090518 3364500 714.670129836443 -2022.85225097258 2128.16560954582 105.313358573243 147.958633840773 0.162439189958538 3365000 695.888712894066 -1921.85200246357 2072.23775700712 150.385754543554 140.898025365895 0.163584400181931 3365500 708.502410859297 -2056.23385762964 2109.79919563188 53.5653380022454 142.077128488086 0.166082551324552 3366000 682.171642962845 -2062.12202939307 2031.39066507949 -30.7313643135765 116.412215970021 0.167727617087377 3366500 666.502798573111 -2068.65961827304 1984.73152209952 -83.9280961735201 186.639500337109 0.1693966339899 3367000 691.952045365334 -2083.6044349439 2060.5150333321 -23.0894016118036 307.362067571081 0.170348152393369 3367500 694.592563957589 -1999.06456330527 2068.37804680475 69.3134834994798 234.124649917643 0.170954587714704 3368000 717.824819486923 -2083.68764826332 2137.55973662999 53.8720883666651 198.572338490209 0.172310918779229 3368500 707.435187678178 -2030.97732766068 2106.62118723759 75.6438595769141 246.413810571449 0.172463721118948 3369000 723.961061335947 -2146.79711695589 2155.83241703142 9.03530007553036 179.648982938729 0.172717207059548 3369500 708.017013874764 -2129.39792010305 2108.35376629836 -21.044153804688 126.764445269661 0.169999225322367 SHAKE stats (type/ave/delta/count) on step 3370000 Bond: 1 0.957202 4.61336e-07 1000 Angle: 1 104.52 5.52795e-05 500 3370000 717.349743337859 -2042.72179176861 2136.14504098211 93.4232492134911 48.2781490298924 0.167518376885515 3370500 769.77003028476 -2094.04282844606 2292.24370421915 198.200875773089 201.264327357448 0.168699822650776 3371000 718.065031312855 -2071.74284608492 2138.27504642903 66.5322003441138 191.877846150962 0.171013008178592 3371500 704.137756072452 -2189.15328209177 2096.80199898533 -92.351283106444 66.7975697690484 0.175011881394937 3372000 736.094108498305 -2239.32166969285 2191.96255964118 -47.3591100516705 86.4967770318657 0.180261727435388 3372500 723.739627964129 -2300.52174202406 2155.17302626212 -145.348715761941 176.122608119312 0.187579086340804 3373000 680.619908959283 -2238.75452629104 2026.76986619106 -211.984660099974 232.083517348377 0.191956829406007 3373500 693.352218796188 -2284.06589976826 2064.6845107155 -219.381389052764 180.471861744958 0.194860233484363 3374000 727.970957744313 -2346.55660836377 2167.77320380542 -178.783404558347 303.30061469731 0.197718479870618 3374500 731.326025614029 -2287.01306412737 2177.76402300988 -109.249041117494 97.5314162341195 0.196057121739308 3375000 710.200781536725 -2211.96883864522 2114.8566534954 -97.1121851498169 262.484953805734 0.197893799423268 3375500 704.88533287136 -2316.48218622177 2099.02815503622 -217.454031185542 9.52981159063282 0.201003508252654 3376000 691.304388451186 -2194.66552863729 2058.58642163569 -136.079107001598 66.241222456743 0.203421304586466 3376500 670.057911179189 -2197.4256363628 1995.31804036921 -202.107595993593 100.482511124746 0.203998905648781 3377000 739.270025079232 -2263.16643106053 2201.41989689951 -61.7465341610259 103.464659615825 0.204503889557923 3377500 714.442422959935 -2278.64046106334 2127.48753735082 -151.15292371252 288.204411829884 0.20399883417465 3378000 721.275863308316 -2257.75362780994 2147.83635582968 -109.917271980262 222.816443357567 0.200083822150546 3378500 703.844442047036 -2159.88123077554 2095.92855990396 -63.9526708715871 213.4994518932 0.194434857420558 3379000 700.166016971443 -2138.70971848573 2084.97483815689 -53.7348803288423 139.682420287428 0.190031896215212 3379500 703.95942333516 -1998.80943273137 2096.27095454578 97.4615218144058 271.987042729648 0.189181916668482 SHAKE stats (type/ave/delta/count) on step 3380000 Bond: 1 0.957217 3.3532e-07 1000 Angle: 1 104.52 2.48372e-05 500 3380000 735.210157638885 -2101.07855226903 2189.33030492532 88.2517526562933 368.799074046202 0.187423127414231 3380500 718.889405054113 -2109.0539934539 2140.7298906604 31.6758972064927 175.47516477232 0.184393537491965 3381000 750.391908262819 -2080.56268007601 2234.5389658469 153.976285770884 218.865708482304 0.181867181110427 3381500 720.287337266119 -2141.89270154864 2144.89269407678 2.99999252813677 211.35473350618 0.178510914134052 3382000 694.898337356936 -2031.67935038883 2069.28858777412 37.6092373852916 219.673557115923 0.174265934561587 3382500 716.507195504385 -2094.7498116065 2133.63607740753 38.886265801033 166.472033689567 0.17131201186002 3383000 698.609056269411 -2059.55541178582 2080.33847505293 20.7830632671062 221.455711017562 0.169474957116098 3383500 695.074576644711 -2053.80428403934 2069.81339827849 16.009114239147 191.505277891106 0.16761826838885 3384000 688.223842556653 -2145.06877957161 2049.41308199595 -95.6556975756694 75.1947973225822 0.167247487933896 3384500 702.374393662012 -2144.61497967068 2091.55100683889 -53.0639728317906 181.609439629132 0.167215111792665 3385000 686.679495137257 -2034.692425807 2044.81427909383 10.121853286827 129.32348593519 0.16503498185825 3385500 707.162753407932 -2049.71263999478 2105.80992450169 56.0972845069095 120.662323697961 0.161532394414425 3386000 705.309689920722 -2037.44579398174 2100.29181786599 62.8460238842554 127.801989359192 0.15840671178675 3386500 719.421161276005 -1922.33222716086 2142.31336988647 219.981142725616 257.56225079003 0.154197291497683 3387000 691.751158215968 -2005.53747541857 2059.91682570479 54.3793502862191 146.878363294297 0.148326242333683 3387500 688.552395638799 -1984.45075308176 2050.39145697084 65.9407038890731 153.041377102092 0.14511170417251 3388000 684.267366966293 -1977.96318105739 2037.63137329582 59.6681922384309 100.843863102482 0.144039253566501 3388500 715.407568411841 -1938.9267022417 2130.36157569831 191.434873456604 -19.4587447195703 0.14443939561971 3389000 725.613504963117 -1914.13870448402 2160.75311198177 246.614407497758 203.833971188722 0.145754576906316 3389500 720.929616400261 -1901.42832073318 2146.80529166263 245.376970929459 159.392790311239 0.14488573684712 SHAKE stats (type/ave/delta/count) on step 3390000 Bond: 1 0.957211 8.80152e-08 1000 Angle: 1 104.52 5.44927e-06 500 3390000 658.703813586367 -1981.61487214511 1961.50747656406 -20.1073955810527 122.43246524195 0.143269642313338 3390500 692.715429702761 -1874.7634786342 2062.78826153341 188.024782899215 211.029473528985 0.140561384460482 3391000 685.03738879142 -1810.14943287179 2039.92436680209 229.774933930297 149.83811797996 0.136859862845132 3391500 679.455092819571 -1772.39835532389 2023.30124263106 250.902887307165 122.524433788551 0.134191400259122 3392000 679.047408540323 -1800.18833552234 2022.08722846365 221.898892941306 108.711867119723 0.132414547999703 3392500 700.818419807821 -1851.79251936925 2086.91758239928 235.125063030035 141.675219194244 0.132341575831102 3393000 694.500916383438 -1790.64406840201 2068.10513597867 277.461067576666 132.787709680578 0.132953675115858 3393500 695.272200474653 -1771.13018741843 2070.4018882978 299.271700879371 149.808580980732 0.133491677725962 3394000 696.710150055995 -1816.3251631253 2074.68385660669 258.358693481393 181.854224936993 0.13483427134391 3394500 697.875826298669 -1829.05202753024 2078.15504140644 249.103013876204 191.030102738603 0.137150544235476 3395000 723.660747372661 -1910.53183077442 2154.93813333038 244.406302555956 85.4409262746873 0.142099809676496 3395500 690.084774942172 -1853.69478270846 2054.95462086711 201.259838158656 150.173520989937 0.145670412081191 3396000 710.397009410743 -1929.06834636822 2115.44098659634 186.372640228123 151.765395803878 0.147978370922649 3396500 679.021363105409 -1921.63195710484 2022.00966960599 100.377712501147 146.775391360153 0.14872598716144 3397000 710.278093307567 -1975.17587393087 2115.08687474721 139.911000816336 149.445116400349 0.151953824251133 3397500 713.099246279229 -2003.90350697749 2123.48778655659 119.584279579104 131.638797054878 0.159146448714234 3398000 735.777694794628 -1994.09571898226 2191.02033366245 196.924614680192 153.534953704248 0.166702968891188 3398500 701.871147978062 -2104.03411680734 2090.05242712635 -13.9816896809962 171.479890268668 0.169238400872096 3399000 680.111515990238 -2042.82978179669 2025.25595874245 -17.5738230542347 95.4384258320882 0.169419161964857 3399500 707.421834728136 -2120.70040978219 2106.58142443252 -14.1189853496735 203.660781313513 0.170142926792142 SHAKE stats (type/ave/delta/count) on step 3400000 Bond: 1 0.957201 2.41309e-07 1000 Angle: 1 104.52 3.30106e-05 500 3400000 726.936143190765 -2109.51628924537 2164.69170276994 55.175413524566 234.206689607897 0.169411617197598 3400000 726.93614 -2109.5163 2164.6917 55.175414 234.20669 0.16941162 15.349505 14.665898 15.259418 3400500 713.340318882796 -2049.57336915574 2124.20565960445 74.6322904487083 32.6055862019195 0.168945542478008 3401000 694.659447108752 -2143.82809700413 2068.57721340794 -75.2508835961876 323.692584843548 0.170865785432107 3401500 705.688169176064 -1989.39455366237 2101.41886445926 112.024310796899 56.2328662683198 0.16518209670212 3402000 716.824071907116 -2027.50810730551 2134.57968122503 107.071573919521 97.2572286033297 0.158317433440065 3402500 684.468865423933 -1900.82979506181 2038.23140129479 137.401606232975 205.229936819609 0.154802479157244 3403000 712.482680254899 -1875.58052078564 2121.65175822098 246.071237435344 230.069380351708 0.149911239762129 3403500 713.250860505207 -1929.59290458237 2123.9392678319 194.346363249532 153.402199004405 0.145741680833617 3404000 701.408511051895 -1806.01780158941 2088.67477336013 282.656971770713 85.3995852698694 0.142790097515553 3404500 718.924363985465 -1872.18480090361 2140.83399238837 268.649191484762 191.675715654611 0.142184685539372 3405000 699.023009291102 -1771.24277129021 2081.57115646489 310.328385174679 136.425273666822 0.141391824733213 3405500 700.29303922328 -1731.29564362551 2085.35308873254 354.057445107024 123.792925078516 0.139217796343145 3406000 696.9265198734 -1796.02869964384 2075.3281689756 279.299469331768 205.479413162266 0.138568022258157 3406500 691.403758956276 -1729.53554015476 2058.88233003134 329.346789876575 240.608467177742 0.135374487543713 3407000 701.389665666459 -1658.53597135434 2088.61865502034 430.082683665999 107.379420010971 0.129140746092265 3407500 691.720053816878 -1698.26300521269 2059.82420211569 361.561196902996 226.753747722214 0.126775982057495 3408000 699.423522535751 -1666.37247037453 2082.76381651579 416.391346141256 227.918163933254 0.126509952911876 3408500 690.950964011266 -1532.29161345238 2057.53398400439 525.242370552011 224.010630676103 0.126539973176913 3409000 720.17771795521 -1695.44977488239 2144.56626648749 449.116491605096 132.936365335751 0.127277451157373 3409500 719.900139300897 -1627.80257935216 2143.73968465429 515.937105302129 281.820538651379 0.130175443873716 SHAKE stats (type/ave/delta/count) on step 3410000 Bond: 1 0.95717 8.43235e-07 1000 Angle: 1 104.52 7.33162e-05 500 3410000 726.49007111844 -1672.64581935028 2163.36337630984 490.717556959568 165.028922929732 0.136365205833997 3410500 715.900090421739 -1695.2661949588 2131.8282221407 436.562027181903 187.43005372312 0.139757106136452 3411000 713.833829547405 -1768.79930102363 2125.67525009175 356.875949068114 -14.3460743870377 0.1429451423927 3411500 656.172468652559 -1855.43665003125 1953.96956360376 98.5329135725171 155.719931210234 0.146213741567708 3412000 676.490596221081 -1889.22907936389 2014.47347797834 125.244398614453 100.953025725091 0.147921844742 3412500 698.563733829519 -1861.0640274596 2080.20351256619 219.13948510659 159.154124558676 0.149415213506022 3413000 696.319131759642 -1868.84583602544 2073.51947089046 204.673634865022 153.842371893455 0.149409714457341 3413500 682.789593254846 -1809.88566424349 2033.23081552785 223.345151284356 153.031580133492 0.147472863461907 3414000 701.730313876159 -1874.48616392526 2089.63304721972 215.146883294462 107.147255064458 0.142499647544389 3414500 685.906416846401 -1823.91576811486 2042.51218395454 218.596415839688 110.813662199029 0.138855518779163 3415000 665.348355777942 -1743.38440967346 1981.29378858821 237.909378914749 65.555432439878 0.136859485084173 3415500 688.415067096347 -1698.86391253474 2049.98251602164 351.118603486903 120.165409983571 0.136565022665292 3416000 695.538348866094 -1710.19471708551 2071.19443276 360.999715674492 228.719315337648 0.13760059847215 3416500 718.875415485788 -1830.65598082872 2140.68823211479 310.032251286066 213.588804547507 0.139883651735107 3417000 726.157344346794 -1872.42652383885 2162.37257280032 289.946048961477 170.868162977127 0.142239444478827 3417500 737.425627761399 -1962.13305881415 2195.92759663638 233.794537822227 229.921393366269 0.146339270210847 3418000 712.447684791389 -1939.86437309176 2121.54754770648 181.683174614718 117.589954053072 0.151767767436862 3418500 723.881532856106 -1986.17843766847 2155.59559479874 169.417157130273 201.647943031928 0.158569563297476 3419000 673.535749775082 -2121.92170565947 2005.67444983189 -116.247255827585 109.80715087733 0.162728471770919 3419500 710.954826767099 -2124.53182551172 2117.10207143066 -7.42975408106849 47.3059120674902 0.166421302617005 SHAKE stats (type/ave/delta/count) on step 3420000 Bond: 1 0.957185 1.26643e-07 1000 Angle: 1 104.52 1.53171e-05 500 3420000 694.015341010274 -2027.34390110456 2066.65917543426 39.3152743297087 190.590208353483 0.170516802824011 3420500 727.142348957937 -2142.78028153376 2165.30574833287 22.5254667991157 149.462438462669 0.175319075361396 3421000 733.692609799653 -2111.47134065272 2184.81130659663 73.3399659439106 166.736802541841 0.178901396577358 3421500 751.653881448177 -2121.13864549869 2238.29690649829 117.158260999607 165.424438139198 0.178292710898082 3422000 717.558056579362 -2134.10227209973 2136.76536224372 2.66309014399349 219.839137861074 0.175731571552355 3422500 729.738162739055 -2082.46008395782 2173.03563851175 90.57555455393 207.327641421191 0.170077434525031 3423000 734.229098668474 -2149.18888811327 2186.40887883712 37.2199907238473 157.608797344935 0.166402640573048 3423500 696.185374707338 -2103.61007614181 2073.12116522906 -30.4889109127475 257.266356694703 0.163970749174815 3424000 711.269510007683 -2100.92892233861 2118.03914438579 17.1102220471794 93.9938803712442 0.163548815239029 3424500 708.958794330136 -2022.75310995221 2111.15822767598 88.4051177237684 260.243441933556 0.164400689775933 3425000 719.115925114034 -2045.68428664603 2141.40442871827 95.7201420722367 218.107676059935 0.165367068892572 3425500 716.131385028916 -1979.44287153751 2132.516977985 153.074106447488 185.416606804825 0.165364007870345 3426000 692.593483145335 -2040.09158482253 2062.42512550899 22.333540686468 235.275812663073 0.166392470656544 3426500 726.785815448582 -2125.51716703355 2164.24405242369 38.7268853901364 161.835483287032 0.166720851807949 3427000 693.034036282467 -2126.73928747096 2063.7370175225 -63.0022699484621 195.70399065177 0.166881224829912 3427500 700.585880946712 -2092.64791999484 2086.22512137925 -6.42279861558927 132.583226744936 0.165757919908652 3428000 702.084743837962 -2037.56399357404 2090.68847912349 53.1244855494488 50.8701623726912 0.163522189622748 3428500 707.502973969377 -1998.39717659328 2106.8230432376 108.425866644315 319.524848137112 0.1597467462769 3429000 715.122409147858 -1966.48694396763 2129.51242010398 163.025476136345 -8.3288770024268 0.153062402859661 3429500 699.484502904588 -1995.98463849372 2082.94540564117 86.960767147455 91.3546885639043 0.150260329763322 SHAKE stats (type/ave/delta/count) on step 3430000 Bond: 1 0.957204 7.50379e-07 1000 Angle: 1 104.52 6.13231e-05 500 3430000 730.283098806029 -1948.48855146152 2174.65836506589 226.169813604371 172.839493231887 0.148768070265985 3430500 717.246477510468 -1942.49547572513 2135.83753298181 193.342057256686 376.789255230188 0.148689262079323 3431000 734.979058169809 -1970.38512869691 2188.64213016897 218.257001472061 134.501642228645 0.146899906477261 3431500 707.14507089435 -1927.8165274315 2105.75726899571 177.940741564209 105.269740620999 0.146244561894399 3432000 715.332373135789 -1852.78690742482 2130.13765700657 277.350749581759 192.561416445415 0.146618597715232 3432500 718.994636332547 -1941.22632616771 2141.04325143828 199.816925270562 156.688579444186 0.149655035025869 3433000 708.286886005538 -1941.08543940329 2109.15739942042 168.071960017136 184.050253072767 0.152179520419026 3433500 695.934664559953 -1931.10473732322 2072.37459322142 141.269855898202 85.7036419180745 0.157745411746344 3434000 717.276057372853 -2021.64507703362 2135.92561676093 114.280539727318 12.5798272057025 0.164717469472074 3434500 677.765436671502 -1946.21998288588 2018.26973514788 72.0497522619983 241.119102855036 0.168071075495114 3435000 727.249171564293 -1997.71646425407 2165.62384781357 167.9073835595 168.368677618939 0.170256256809127 3435500 724.269602049223 -2035.50511176682 2156.75119858913 121.246086822308 219.490225988068 0.171838922309198 3436000 705.402979850851 -2082.73837360913 2100.56961934772 17.831245738595 94.9119374552086 0.173931646981032 3436500 677.982666924862 -2093.61291628955 2018.91660974814 -74.6963065414161 204.293196948186 0.177652288211373 3437000 702.511680917572 -2107.05882990234 2091.95982484277 -15.0990050595742 67.1475572984729 0.181288652307687 3437500 695.778553985384 -2067.28548177701 2071.90972258781 4.62424081080098 89.0145223413649 0.187682331710203 3438000 687.828514526188 -2103.79121625157 2048.23586262746 -55.555353624115 236.298403967733 0.197488892634608 3438500 711.962135840346 -2163.14858830676 2120.10166584264 -43.0469224641224 290.06956691697 0.203422976412954 3439000 669.149769939083 -2193.9177639597 1992.61375083042 -201.304013129288 212.039934109415 0.206142598975976 3439500 701.690680399199 -2144.98513173626 2089.51502549315 -55.4701062431104 124.717287865183 0.207795829060938 SHAKE stats (type/ave/delta/count) on step 3440000 Bond: 1 0.957193 3.92259e-07 1000 Angle: 1 104.52 4.37093e-05 500 3440000 697.296008668229 -2098.68329759681 2076.42844351268 -22.2548540841244 63.3416119549893 0.207719127466657 3440500 733.189810292123 -2122.59131691511 2183.31405552128 60.7227386061672 153.965814638614 0.20854832545364 3441000 724.409406967773 -2101.68862121605 2157.16751376347 55.4788925474209 328.355730204254 0.208762672261632 3441500 703.516568043357 -2228.13340798134 2094.95220710878 -133.181200872556 9.91453412327115 0.208576544986249 3442000 666.732200954079 -2155.09028760104 1985.41464321728 -169.675644383762 364.61611345901 0.215007759493746 3442500 684.27470400269 -2249.03066992305 2037.65322173734 -211.377448185707 208.138853328913 0.220581162857221 3443000 683.835630913536 -2316.4532870285 2036.34573705398 -280.10754997452 209.832876120312 0.226958087554869 3443500 704.829676713842 -2278.13753971699 2098.86242050298 -179.275119214006 294.898432816023 0.235005461880454 3444000 683.284787032512 -2407.8845627693 2034.70541803842 -373.179144730879 150.945274932044 0.239580802379145 3444500 706.500903882882 -2405.75315410703 2103.83904963355 -301.914104473486 -15.5625439422137 0.24231086790328 3445000 674.427723611939 -2353.96846369535 2008.33059560455 -345.637868090797 45.5447189526784 0.244629355337342 3445500 694.954361490142 -2347.57636687216 2069.45541807613 -278.120948796037 224.366549866673 0.24462781888508 3446000 679.864077532734 -2396.8586005762 2024.51912926861 -372.339471307589 138.557474022434 0.243136905243353 3446500 704.081228725028 -2330.92487627231 2096.63367019731 -234.291206075002 232.056837011432 0.240280737379933 3447000 712.55564826732 -2411.91715188498 2121.86904450195 -290.048107383022 277.255436844626 0.237184520130093 3447500 689.06517632085 -2364.6823299568 2051.91843027953 -312.763899677269 158.555080037115 0.234744788554745 3448000 685.22823816787 -2354.60852904962 2040.49268365571 -314.115845393912 152.797289798956 0.23477574347385 3448500 713.409645179343 -2486.77862873826 2124.4121014774 -362.366527260852 188.275666814459 0.237415082723028 3449000 690.880210087402 -2356.23671314702 2057.32329090106 -298.91342224596 314.064208365541 0.236496228869751 3449500 708.44095733758 -2410.40852528839 2109.61619753802 -300.792327750373 181.040126082515 0.236625001470733 SHAKE stats (type/ave/delta/count) on step 3450000 Bond: 1 0.957198 6.96706e-08 1000 Angle: 1 104.52 7.02925e-06 500 3450000 699.947549054858 -2438.07565956096 2084.32427800689 -353.751381554071 353.482653328747 0.238899853899006 3450500 655.867021013467 -2396.25361565572 1953.0599926928 -443.193622962916 266.138722423341 0.240268915261847 3451000 706.425046359547 -2435.69365868191 2103.61315888249 -332.080499799421 417.222747742952 0.24128489666109 3451500 713.37318664051 -2361.8152160331 2124.30353417442 -237.511681858683 195.908193064426 0.240563859290988 3452000 701.442535829843 -2476.96451573059 2088.77609333878 -388.188422391805 64.7783972637878 0.24510915379786 3452500 698.494123420468 -2436.82197931437 2079.99622465471 -356.825754659659 255.086377983566 0.251561164093509 3453000 687.661995890678 -2562.32814323011 2047.73999856564 -514.58814466447 -47.0572603525932 0.257902652685222 3453500 697.130216693843 -2530.20176902742 2075.93474332361 -454.267025703809 130.676459149417 0.263859172695373 3454000 700.636336658726 -2517.57172242591 2086.37536987381 -431.196352552107 234.231434535495 0.266017578094847 3454500 702.067002862726 -2567.71675899372 2090.63564952869 -477.081109465037 270.510804715882 0.265596692667937 3455000 686.332622926848 -2560.47534221582 2043.78135288314 -516.693989332681 236.663310178535 0.26659238889176 3455500 731.78898221894 -2563.98127974077 2179.14262872481 -384.838651015963 347.276737501864 0.267985140035761 3456000 689.342657644354 -2438.31156159627 2052.7447222782 -385.566839318075 247.183233819735 0.262936638291857 3456500 740.786190116377 -2516.33354974318 2205.93477747971 -310.398772263471 263.852935174473 0.255355346552586 3457000 719.203323798558 -2521.75478460595 2141.66468707657 -380.090097529372 -12.8324400042064 0.249688069100715 3457500 708.326627408503 -2564.75117375799 2109.27574253221 -455.475431225782 174.027649707727 0.249149796185388 3458000 721.692704904395 -2599.33455472056 2149.07763892291 -450.256915797646 390.254967867983 0.253862520214696 3458500 684.65642867652 -2627.69195432214 2038.78993263268 -588.902021689455 177.672667919164 0.253311590996842 3459000 668.79183310462 -2696.9090775471 1991.5478760587 -705.361201488401 -12.0368493499211 0.248967755843327 3459500 697.53323149674 -2426.51922636291 2077.13485258781 -349.384373775109 164.737964937102 0.237134904230551 SHAKE stats (type/ave/delta/count) on step 3460000 Bond: 1 0.957214 8.35845e-08 1000 Angle: 1 104.52 6.1152e-06 500 3460000 714.908415849842 -2468.81101135767 2128.87518460399 -339.935826753675 115.388080098226 0.226532798639228 3460500 708.267488927836 -2367.41054264954 2109.09963823527 -258.310904414271 49.3680834761476 0.222697405133602 3461000 718.725763310284 -2406.53850074608 2140.24259349075 -266.295907255334 122.233547393701 0.221491300180922 3461500 722.829882750602 -2400.49914330502 2152.46396036437 -248.035182940652 331.16051928543 0.223957930928198 3462000 690.71570630452 -2436.65349987213 2056.83342672632 -379.82007314581 263.595660215596 0.222561813914567 3462500 712.611802265415 -2385.87781061603 2122.03626151942 -263.84154909661 59.2650127261796 0.217652515167017 3463000 722.062244676442 -2373.54736271547 2150.17806526144 -223.369297454032 87.4880855177338 0.210117139006667 3463500 723.842957438671 -2246.01230159153 2155.48072379276 -90.5315777987726 260.315570940422 0.201126974782657 3464000 731.983094442804 -2372.58065926731 2179.72066178087 -192.859997486446 282.763076761384 0.196978640507236 3464500 695.494120634939 -2183.12913857097 2071.06272864003 -112.066409930936 276.053560430934 0.194757565769987 3465000 720.579889212843 -2156.06241025656 2145.76386381793 -10.2985464386293 237.217244550192 0.195089490243174 3465500 741.551885835831 -2181.34116258969 2208.214888582 26.8737259923091 138.998567563277 0.194365355376616 3466000 688.285932299887 -2206.65876586192 2049.59797464885 -157.060791213075 83.9469592298023 0.19410842178996 3466500 709.77081412577 -2153.54520378045 2113.57628396683 -39.9689198136157 39.4841217377314 0.19304611614559 3467000 721.765281657994 -2145.68770895369 2149.29376010192 3.6060511482342 162.202652781444 0.191509279367984 3467500 711.034593467821 -2133.09278849963 2117.33960304444 -15.7531854551876 18.8563728556513 0.189074416364088 3468000 710.254967722275 -2213.90159786097 2115.01801070313 -98.883587157834 238.118318104508 0.18855818906095 3468500 685.466917267867 -2154.19673347962 2041.20342925864 -112.993304220978 15.2572831902324 0.184368049892571 3469000 690.307031578641 -2131.02973223358 2055.61646317796 -75.4132690556116 110.924344541688 0.183726557202567 3469500 691.258252211555 -2041.47990441493 2058.4490357923 16.9691313773665 228.654465056367 0.184602433659575 SHAKE stats (type/ave/delta/count) on step 3470000 Bond: 1 0.957174 5.15425e-07 1000 Angle: 1 104.52 5.36234e-05 500 3470000 690.028717881836 -2080.88147082755 2054.78769251374 -26.093778313807 408.888238057574 0.191426971114091 3470500 671.773907568259 -2178.00627381736 2000.42798459223 -177.578289225129 227.379254798531 0.198704989432915 3471000 712.709696633481 -2278.69893299585 2122.32777423107 -156.371158764779 196.549118382363 0.202915028253804 3471500 700.423565421014 -2287.59132607745 2085.74177346073 -201.849552616727 498.945428965539 0.202661163954459 3472000 705.964237928996 -2204.37752325471 2102.24095006398 -102.136573190722 -20.2090087505412 0.201120468553577 3472500 712.49499694876 -2243.24697953997 2121.6884352321 -121.558544307862 75.2771745983854 0.201902244819808 3473000 716.697298352432 -2265.48390147476 2134.20217122704 -131.281730247714 120.651035493901 0.20449170892391 3473500 704.887647273111 -2209.43470088504 2099.03504692943 -110.399653955606 55.4571444509068 0.208000714647265 3474000 687.697973803139 -2156.6513646605 2047.84713464536 -108.804230015144 406.021065777334 0.21014489155562 3474500 686.486661893759 -2167.402740678 2044.2400546229 -123.162686055097 109.987536927302 0.21109725975072 3475000 714.44741706528 -2276.50366300124 2127.50240894374 -149.001254057496 149.065340906956 0.210187367604166 3475500 713.308724976197 -2228.40826515949 2124.11157834557 -104.296686813921 250.556779700857 0.207902567331204 3476000 726.124373291989 -2225.36178453349 2162.27439062925 -63.0873939042358 69.1923531674257 0.203817465173728 3476500 686.677764623188 -2234.96647974423 2044.80912591843 -190.157353825799 239.473548945691 0.197353075279863 3477000 676.045246068826 -2152.5946505571 2013.14730127294 -139.447349284154 269.982558963944 0.191313357019991 3477500 712.912397212332 -2184.82592205847 2122.93138194173 -61.8945401167421 64.7041950817227 0.188308301415345 3478000 705.446035297458 -2147.86743250502 2100.69783111557 -47.1696013894461 66.459171066627 0.189255797478864 3478500 678.249396437015 -2205.21271162336 2019.71088468858 -185.501826934779 159.888350384241 0.191007130636718 3479000 665.082902999242 -2044.60686021105 1980.50331554197 -64.1035446690744 292.505322097034 0.191508639564269 3479500 713.724962706455 -2205.78515710573 2125.3510632295 -80.4340938762216 87.265205524196 0.190069131523117 SHAKE stats (type/ave/delta/count) on step 3480000 Bond: 1 0.957204 6.16585e-07 1000 Angle: 1 104.52 5.48081e-05 500 3480000 698.507669029603 -2079.09759044232 2080.03656116567 0.938970723351758 225.308565231385 0.187761979966938 3480500 715.353156950691 -2130.13324708096 2130.19954765831 0.0663005773499208 150.653863410001 0.186227315985844 3481000 716.189292480203 -2046.55841497888 2132.68941648665 86.1310015077652 207.325502022316 0.185294188835842 3481500 684.614811477574 -2122.36657765383 2038.66600372078 -83.7005739330477 168.287810108046 0.18514116258747 3482000 704.492554121953 -2208.54094315386 2097.85852699141 -110.682416162455 68.7957664516725 0.187939378555263 3482500 720.116357146076 -2158.8193166023 2144.38354447586 -14.4357721264364 286.300992732129 0.189967318734181 3483000 707.324849265637 -2141.93580615021 2106.29261828644 -35.6431878637654 207.951350873633 0.189348583058158 3483500 726.8547376233 -2071.96379111863 2164.44929089085 92.48549977222 107.437563035994 0.188208427877144 3484000 730.936104575119 -2113.20865219197 2176.60290473894 63.3942525469711 182.927889163655 0.187849368524867 3484500 707.139906084442 -2120.28730787231 2105.74188907375 -14.5454187985638 44.130337263858 0.184413074987143 3485000 715.334174679148 -2140.90727187461 2130.14302169507 -10.7642501795422 53.6122935178647 0.179399295360626 3485500 700.379937754863 -2011.34843500863 2085.61185772079 74.2634227121625 180.868263864796 0.171666147878716 3486000 689.056815254021 -2051.4009882074 2051.89353245025 0.492544242852091 197.868078729101 0.16709652655007 3486500 723.730724853873 -2153.47916792996 2155.14651432007 1.66734639011156 -4.32429365262241 0.166014577981978 3487000 723.837969074173 -2262.14621338078 2155.4658692951 -106.680344085683 211.787330293245 0.166836879354721 3487500 713.884445101356 -2146.08941586571 2125.8259745683 -20.2634412974116 55.9021666594187 0.164491712188882 3488000 685.955428535182 -2030.00228080776 2042.6581323945 12.6558515867421 61.5042359480385 0.163393455514662 3488500 664.457999140307 -2067.8644769395 1978.64245855868 -89.2220183808238 47.8805460349353 0.164202992596586 3489000 704.311229168201 -2132.34318746967 2097.31857224219 -35.0246152274749 225.218955507083 0.167229299931275 3489500 720.180204156698 -2087.24007734703 2144.57366997097 57.3335926239452 139.489018729841 0.167983039550245 SHAKE stats (type/ave/delta/count) on step 3490000 Bond: 1 0.957199 4.72521e-07 1000 Angle: 1 104.52 3.05435e-05 500 3490000 705.346245835311 -2157.69131574705 2100.40067513735 -57.2906406096972 166.49971124441 0.168970597971371 3490500 707.204479286706 -2070.39066481611 2105.93417704357 35.5435122274616 215.736089661611 0.168385698424668 3491000 711.152782304027 -2029.93414801767 2117.69154921673 87.7574011990537 144.775860199001 0.167072378794824 3491500 726.94272767343 -2012.86630785269 2164.71131023495 151.845002382261 282.479181928963 0.167038499411806 3492000 703.043962698243 -1972.22783676795 2093.54486909314 121.317032325197 155.491866219221 0.161850461003039 3492500 720.631952711805 -1956.90111294948 2145.91890002748 189.017787078002 260.230683642699 0.15324649771935 3493000 711.702494732704 -1949.04945368983 2119.32849896041 170.279045270574 282.01030616918 0.147699684444732 3493500 731.786969875869 -1892.59567454329 2179.13663631077 286.54096176748 157.908591993713 0.14562974367562 3494000 724.34786715619 -1821.39161232584 2156.98425871312 335.592646387281 139.841379053131 0.145455781882342 3494500 652.410221341408 -1899.74634958243 1942.76623355269 43.019883970268 209.968439698931 0.147201627050648 3495000 732.066225774038 -1860.99257439058 2179.96821268977 318.975638299183 182.273469172774 0.150164810494685 3495500 713.246516319572 -1881.87784614773 2123.92633158889 242.048485441168 189.737298173678 0.15282008147971 3496000 735.384450782836 -1855.303047136 2189.8493201457 334.546273009697 282.890025784146 0.155177703248059 3496500 689.839740934762 -1968.20104590122 2054.22495143507 86.0239055338502 88.6863478863798 0.158656425985287 3497000 704.135182205037 -1959.97271105136 2096.79433444768 136.821623396316 255.020185158282 0.165758170919102 3497500 714.290778894826 -2002.71280744902 2127.03596721967 124.323159770655 132.378288308685 0.173049062967339 3498000 679.41219927861 -2132.59729659416 2023.17351299058 -109.423783603582 114.549740584959 0.178864159181039 3498500 705.577641568158 -2034.14241358769 2101.08973211662 66.9473185289326 257.672762674368 0.18118472173155 3499000 711.668350757807 -2023.22238947225 2119.22682403359 96.0044345613419 178.958439766109 0.182229775045106 3499500 712.778661218815 -2078.20332604148 2122.5331389898 44.3298129483273 310.870017435093 0.18492020493352 SHAKE stats (type/ave/delta/count) on step 3500000 Bond: 1 0.957197 4.38668e-07 1000 Angle: 1 104.52 2.83725e-05 500 3500000 740.49933658417 -2140.06632949428 2205.08057664392 65.0142471496401 217.500143337964 0.185415231235726 3500000 740.49934 -2140.0663 2205.0806 65.014247 217.50014 0.18541523 15.339145 14.675801 15.251729 3500500 729.320130987285 -2082.30689278184 2171.7908113381 89.4839185562628 223.101848253942 0.188584479187262 3501000 714.116711593484 -2091.95628135516 2126.51762452002 34.5613431648571 286.618190939053 0.194085158953076 3501500 705.068051965014 -2182.30238095115 2099.572261296 -82.7301196551471 122.820706152769 0.198466590330621 3502000 685.224634821927 -2153.80775510299 2040.48195350679 -113.325801596198 73.060683096875 0.205109160994824 3502500 675.63816949854 -2282.80545939403 2011.93509675905 -270.870362634985 287.340615017903 0.213742170337878 3503000 690.51019435154 -2315.36976163649 2056.22144722357 -259.148314412915 162.649511969559 0.220631946799673 3503500 692.957239109435 -2341.52963989612 2063.5083286551 -278.021311241022 32.8733629242184 0.228080699478858 3504000 725.884067068493 -2463.75668418913 2161.55879973039 -302.197884458746 -7.67260927601518 0.232544087228845 3504500 682.499294775947 -2297.78672241291 2032.36635622907 -265.420366183846 184.160114451038 0.233740789554716 3505000 699.504181029605 -2336.33729232589 2083.00400373724 -253.333288588658 -148.297025152156 0.235828953685048 3505500 715.793473712083 -2357.00332547045 2131.51073578522 -225.492589685232 19.7893867220513 0.237834206535497 3506000 689.072342145305 -2332.86170720692 2051.93976888112 -280.921938325796 255.837478097905 0.243608769819286 3506500 756.245550559378 -2386.73944628562 2251.9701130378 -134.769333247815 194.27807074313 0.249635934247981 3507000 669.40029149002 -2450.5369193396 1993.35976123003 -457.177158109562 281.026144840373 0.253433723900229 3507500 692.364197685588 -2456.67678512431 2061.74235256267 -394.934432561639 106.46352445537 0.25684927636066 3508000 678.108008585225 -2422.86563150631 2019.28985580935 -403.575775696957 284.932088631003 0.257257083216048 3508500 710.377727910416 -2454.80176052659 2115.38356958088 -339.418190945709 98.0224577399413 0.254987970427817 3509000 708.172609739831 -2553.74197359307 2108.81710421497 -444.924869378099 238.344351936493 0.255315041112042 3509500 671.001756849336 -2450.67967478092 1998.12865160377 -452.551023177147 -126.543371901091 0.250684411665494 SHAKE stats (type/ave/delta/count) on step 3510000 Bond: 1 0.957221 5.45876e-07 1000 Angle: 1 104.52 6.22621e-05 500 3510000 724.964560498676 -2413.56863497345 2158.82066618046 -254.747968792987 4.60978402807455 0.245375012964112 3510500 705.3693809747 -2380.14208120744 2100.46956763189 -279.672513575551 183.695514383197 0.235395769381969 3511000 704.893190291181 -2419.61038197298 2099.05155309072 -320.558828882266 136.882885974176 0.224460531424648 3511500 661.949659584706 -2319.85357019963 1971.17305168629 -348.680518513343 163.519223672942 0.218645777216802 3512000 688.677427319254 -2270.06542786527 2050.76377996482 -219.301647900449 71.6798675990857 0.217359454190435 3512500 733.111811382509 -2203.15103133408 2183.08178808754 -20.0692432465326 255.401717534434 0.218736613743832 3513000 712.291949646196 -2276.73139509564 2121.08379503744 -155.647600058202 89.5981648555733 0.223165736259555 3513500 695.579879468664 -2332.84328729997 2071.31810380268 -261.525183497285 -52.6156451006968 0.226974890093638 3514000 686.765472281019 -2390.8977470671 2045.07030434649 -345.827442720612 293.581080623432 0.23577256724712 3514500 719.637073955985 -2403.20959293169 2142.95632097819 -260.253271953493 498.309237092626 0.235644712663315 3515000 718.38672444338 -2408.52957337353 2139.2329936394 -269.296579734125 190.61523766957 0.230266862103456 3515500 722.645615184454 -2380.72950005182 2151.91524301792 -228.814257033899 44.3042057743354 0.227902555154219 3516000 683.132260798101 -2492.26390757099 2034.25122095773 -458.012686613254 43.587045037967 0.228234155985861 3516500 676.409296136364 -2421.58896993534 2014.23138020886 -407.35758972648 37.3634165100215 0.228194943395623 3517000 699.996358967917 -2542.28302275384 2084.4696255932 -457.813397160644 348.439421086164 0.232294000514933 3517500 686.903380626423 -2498.93240439091 2045.48097184987 -453.451432541041 144.855459795261 0.233475807075708 3518000 677.601039717397 -2427.39783369451 2017.78018909099 -409.617644603529 204.944307147722 0.235476110988652 3518500 674.327964580057 -2440.1808529206 2008.03353024246 -432.147322678133 245.092564058284 0.235194031535982 3519000 683.529035985198 -2544.03155754755 2035.43274971156 -508.598807835988 -229.181469326726 0.232320782124715 3519500 697.403853252277 -2445.45578272364 2076.74958626843 -368.706196455214 143.767562099223 0.235213272494327 SHAKE stats (type/ave/delta/count) on step 3520000 Bond: 1 0.9572 1.2154e-06 1000 Angle: 1 104.52 7.56854e-05 500 3520000 732.232301016182 -2381.3891364416 2180.46275640186 -200.926380039749 352.444553094219 0.234634750461123 3520500 719.885847727842 -2381.28974381906 2143.69712679016 -237.592617028903 134.981757268218 0.231936499967144 3521000 714.00055651814 -2377.49865167157 2126.17173454029 -251.326917131275 201.629329169673 0.23164687349694 3521500 691.8407479841 -2434.2918949814 2060.18360873593 -374.108286245474 105.403535022948 0.229352260139806 3522000 696.387071475305 -2392.39877190708 2073.72178376231 -318.676988144765 -9.07531079890772 0.223660717073806 3522500 677.51421459201 -2294.52802907407 2017.52163869385 -277.006390380223 102.790537922649 0.219529528387822 3523000 693.378155677732 -2260.30302182149 2064.76174631975 -195.54127550174 132.978340436784 0.215273393204417 3523500 691.723261118659 -2330.30291319473 2059.83375291271 -270.469160282016 237.375398035274 0.211789847751776 3524000 697.988048563107 -2394.1906340188 2078.48922014686 -315.701413871941 303.720260431107 0.211232323644898 3524500 721.971562693732 -2231.6195977114 2149.90802980179 -81.7115679096132 231.973560891264 0.205529631316375 3525000 717.962201278205 -2294.99925062298 2137.9688361451 -157.030414477878 249.823773469526 0.199057509278253 3525500 700.539444120694 -2190.62864048679 2086.08684044092 -104.541800045872 -20.3884280588966 0.193306203247852 3526000 719.895194632258 -2220.13990499963 2143.72496027544 -76.4149447241898 188.127776217323 0.193133070720213 3526500 693.627614648116 -2171.22450217482 2065.50459253593 -105.719909638885 53.402675426392 0.192367372240325 3527000 695.393352994223 -2401.73430886623 2070.76265981307 -330.971649053163 274.285351725693 0.195591922090401 3527500 677.688826861158 -2267.29743182805 2018.04160421457 -249.255827613485 329.969583707821 0.198382565023433 3528000 691.603436124151 -2262.48870711564 2059.47693454039 -203.011772575253 123.628524923576 0.200720484734006 3528500 712.412768490778 -2382.44969340227 2121.44357292557 -261.0061204767 159.75918891994 0.208768605311073 3529000 723.296767948569 -2460.00494191595 2153.85426475858 -306.15067715737 243.024199717515 0.218154267408204 3529500 713.384799305024 -2323.65685208093 2124.33811470636 -199.318737374567 -15.2086391786215 0.222765175005755 SHAKE stats (type/ave/delta/count) on step 3530000 Bond: 1 0.957182 4.18261e-07 1000 Angle: 1 104.52 6.57799e-05 500 3530000 693.742994766876 -2386.59908125494 2065.84817482728 -320.750906427651 234.201637387763 0.230239786793918 3530500 700.704929096209 -2381.45912876342 2086.57962643978 -294.879502323642 33.1653350470208 0.234025278962006 3531000 699.649694593646 -2385.45972397659 2083.43731828305 -302.022405693548 169.291139340908 0.240178008831121 3531500 715.061210496281 -2463.34651419131 2129.33018096987 -334.016333221443 96.6126112976259 0.247854510004556 3532000 699.542436576194 -2458.89131961416 2083.11792222246 -375.773397391698 280.532853033608 0.2556240749328 3532500 715.091380395231 -2477.08605932679 2129.42002177713 -347.666037549661 384.459353461301 0.259157692405364 3533000 724.561174327167 -2543.16599150045 2157.61945104395 -385.546540456503 -23.5985742356076 0.259437076729835 3533500 689.504243857984 -2579.522889402 2053.22589842992 -526.296990972084 -41.7697440215028 0.264582485986945 3534000 683.730225988001 -2584.05452658996 2036.03185918469 -548.022667405272 124.981710063381 0.271916477413113 3534500 703.507710694336 -2607.50708176781 2094.92583143588 -512.581250331935 -36.6092331953969 0.275616064155674 3535000 666.509501118047 -2540.69466256178 1984.75148113381 -555.943181427972 381.056352968077 0.28072698426857 3535500 704.22666166331 -2588.21307302195 2097.06674465338 -491.146328368569 183.600126433389 0.287573069217214 3536000 692.710811516788 -2731.31111331038 2062.77450936418 -668.536603946197 334.069485992915 0.2929692145467 3536500 696.925660995755 -2656.37123249459 2075.32561138464 -581.045621109946 381.628253587089 0.300953940028426 3537000 717.802353984504 -2688.62830242304 2137.49283819999 -551.135464223041 6.75375568021614 0.31318873811068 3537500 707.956208109089 -2795.75567666208 2108.17269711137 -687.582979550711 244.365788270427 0.330802965098139 3538000 716.363729312772 -2888.88257504057 2133.2088595872 -755.673715453374 172.345205195708 0.339044727110965 3538500 704.619543401087 -2883.23874166365 2098.23667937997 -785.002062283675 44.7750719936372 0.338498211606584 3539000 690.712048057486 -2868.04447376975 2056.82253309133 -811.221940678417 294.454366926379 0.336893173646577 3539500 666.099053571666 -2799.05384324637 1983.52923842873 -815.524604817645 -114.197458605419 0.329454443161972 SHAKE stats (type/ave/delta/count) on step 3540000 Bond: 1 0.957197 2.54059e-07 1000 Angle: 1 104.52 3.61182e-05 500 3540000 686.952947314196 -2810.25068244666 2045.62857298204 -764.622109464618 121.773285134323 0.330193638476755 3540500 721.260170090332 -2631.57765507733 2147.7896241063 -483.788030971028 479.112976001358 0.331986421950869 3541000 718.387634116466 -2735.1505403717 2139.23570249051 -595.914837881187 246.26846879716 0.342473420995165 3541500 707.64182191463 -2795.20310464633 2107.23650870887 -687.966595937456 233.572624889911 0.35713304530678 3542000 711.59440414456 -2675.23286380668 2119.00662364647 -556.226240160208 491.74951720436 0.364905267178695 3542500 731.509062674265 -2820.62998517607 2178.30907611984 -642.320909056228 84.8131757541868 0.372021423065417 3543000 707.947355177512 -2729.14624996021 2108.14633459286 -620.999915367343 140.52597111249 0.374924958603687 3543500 706.845866870289 -2869.60928104614 2104.86629050415 -764.74299054199 306.408099795604 0.37867616008423 3544000 706.819598431551 -2913.79350808952 2104.78806757919 -809.005440510328 -126.513733515904 0.381388446728079 3544500 725.618087657386 -2879.63816950132 2160.76675846277 -718.871411038552 193.249186981431 0.388644269088787 3545000 693.972653358639 -2896.23215305037 2066.53205889704 -829.700094153329 315.374223212185 0.398994288270405 3545500 690.909168313757 -3023.70333969929 2057.40952355424 -966.293816145051 460.224801933148 0.403397494637043 3546000 713.109004465676 -3009.61015736878 2123.51684476952 -886.093312599254 202.450825733606 0.398293079737827 3546500 702.264872114105 -3021.44421793988 2091.22487037113 -930.219347568747 708.518199374736 0.399480084966823 3547000 722.156806757201 -3032.25757007007 2150.45965499052 -881.797915079553 139.248024871025 0.399425590334954 3547500 725.230362095178 -2989.07071906984 2159.61217794655 -829.458541123297 81.7610530446357 0.396263904276109 3548000 716.555663556334 -2990.06177657783 2133.78040698983 -856.281369588005 252.346091567942 0.398920166276499 3548500 729.762796287427 -3109.98630883556 2173.10899301238 -936.877315823187 -35.0399764381564 0.406702594993929 3549000 710.001113142505 -3102.94093252649 2114.2620751128 -988.678857413687 -159.921219358864 0.410505079201637 3549500 665.898261916935 -3037.57125534768 1982.93131516813 -1054.63994017954 190.36839691011 0.417057680563297 SHAKE stats (type/ave/delta/count) on step 3550000 Bond: 1 0.957178 2.23753e-07 1000 Angle: 1 104.52 2.72636e-05 500 3550000 694.778152109464 -3156.7387701015 2068.93069662999 -1087.80807347151 167.425252157509 0.430045740297949 3550500 702.140785309011 -3152.37501269877 2090.85536105463 -1061.51965164414 249.266859718275 0.439201019609672 3551000 713.687372079252 -3206.91813740111 2125.23912476067 -1081.67901264044 302.290648822314 0.438574571153296 3551500 674.234285209292 -3155.89435723673 2007.75456907302 -1148.13978816371 -395.375285782561 0.424801345728231 3552000 686.620631735692 -3139.29047420893 2044.63899393548 -1094.65148027345 -150.715399374391 0.418072653463318 3552500 713.541489402557 -3025.12714672759 2124.80471106041 -900.322435667189 24.1627435278855 0.409646689312572 3553000 723.554524037459 -2968.68734538713 2154.62181837685 -814.065527010281 438.773230948907 0.398419856054408 3553500 727.43903089367 -2954.51757397569 2166.18921647606 -788.328357499626 -67.1379994846332 0.385287568995521 3554000 729.797827726694 -2798.30515703667 2173.21331065654 -625.091846380131 35.6213277097548 0.374814730337979 3554500 717.216384519765 -2849.42765835289 2135.74792119418 -713.679737158713 -9.81097103640736 0.374609622238156 3555000 729.862740197764 -2892.906084125 2173.40660891093 -719.499475214066 -136.274010625584 0.379182182475517 3555500 690.155331143906 -3000.26285910008 2055.1647251877 -945.098133912384 501.610632558336 0.389881045588155 3556000 706.429713144191 -2888.18059195168 2103.62705577026 -784.553536181422 9.11227746785535 0.386897590101236 3556500 699.950109485133 -2942.1846253442 2084.33190253103 -857.852722813167 127.695812827735 0.382835008054539 3557000 682.175951170479 -2858.53523578408 2031.40349418616 -827.131741597926 318.690521181165 0.383032781208475 3557500 707.235910453384 -2888.78087230592 2106.02777369075 -782.753098615173 -83.0366941761291 0.385876362099988 3558000 722.385417327033 -2923.64699187535 2151.14041822992 -772.506573645429 500.903343463702 0.389471203799069 3558500 702.674865816534 -2856.5735546425 2092.44576160642 -764.12779303608 432.666073421893 0.383298238087389 3559000 720.683026702615 -2867.41127422603 2146.07098965071 -721.340284575312 136.885293409281 0.372682397460167 3559500 707.473718311278 -2696.4348800135 2106.73592488347 -589.698955130023 -47.4250816339595 0.35610222700074 SHAKE stats (type/ave/delta/count) on step 3560000 Bond: 1 0.957203 8.46577e-08 1000 Angle: 1 104.52 1.23506e-05 500 3560000 685.736877942448 -2754.21849663404 2042.00732604904 -712.211170584998 1.39360047509617 0.347644469772751 3560500 691.946599865507 -2789.50782403619 2060.49881756349 -729.009006472703 -196.584655829057 0.345070053060666 3561000 726.979488166421 -2770.87582938318 2164.82077670585 -606.055052677325 502.062493757346 0.346857853358638 3561500 685.480215187331 -2701.33307614817 2041.24302819205 -660.090047956119 278.766563087608 0.346949586030056 3562000 709.965297379474 -2819.34985749751 2114.15542188639 -705.194435611116 257.93837911818 0.352893135396921 3562500 732.035836727261 -2891.75110338193 2179.8777192977 -711.873384084231 179.373970116716 0.355748845031823 3563000 739.891289915115 -2866.41290291576 2203.26991749355 -663.142985422204 376.616897766702 0.359778825118387 3563500 704.879768942774 -2840.54904310605 2099.01158660699 -741.537456499063 418.347615417389 0.366292703664923 3564000 715.366284917889 -2895.13764775493 2130.23864050289 -764.899007252043 379.66950454357 0.373449009017445 3564500 725.579183155051 -2873.35838491064 2160.65090749815 -712.707477412488 12.936382020396 0.380799095886813 3565000 732.012044906212 -2839.24657416652 2179.80687131731 -659.439702849211 385.242114400521 0.394025352194864 3565500 712.369207542398 -3033.74060621859 2121.31385585976 -912.426750358827 -92.2839556172275 0.402447870715089 3566000 717.406005014188 -3046.88664250293 2136.31257864696 -910.57406385597 357.736944957688 0.414834571439678 3566500 698.861895540438 -2982.46247304518 2081.0913872272 -901.371085817978 256.004812790234 0.420403450304438 3567000 720.303252871336 -3049.33692041519 2144.94008803136 -904.396832383825 -4.76837176442831 0.422030507795709 3567500 695.286165982269 -2973.77818713473 2070.44347519473 -903.334711940001 343.366433463691 0.427929847306758 3568000 713.276252311362 -3114.47984141835 2124.01488029473 -990.464961123625 -21.3562513355473 0.439530937906462 3568500 709.200605112106 -3096.26015222711 2111.87829889306 -984.381853334052 589.966234161459 0.456227546818355 3569000 724.382514490363 -3307.47473111683 2157.08743255791 -1150.38729855892 468.587563795608 0.461811660026739 3569500 712.900838200434 -3217.11088273232 2122.89696117811 -1094.2139215542 235.235534506283 0.458290310794499 SHAKE stats (type/ave/delta/count) on step 3570000 Bond: 1 0.957206 7.51178e-07 1000 Angle: 1 104.52 9.67769e-05 500 3570000 708.522564407889 -3233.91267683715 2109.85920945817 -1124.05346737898 312.49172181206 0.454404419690156 3570500 694.520003368011 -3015.58267368452 2068.16197375944 -947.420699925084 87.8799427779492 0.45130210456106 3571000 713.753895658806 -3069.08276690471 2125.43722062101 -943.6455462837 374.314682796518 0.453787628305916 3571500 697.149483898305 -3091.94455887689 2075.99211776842 -1015.95244110847 660.762163793562 0.467981254480075 3572000 718.698011041246 -3205.96457119416 2140.15995197253 -1065.80461922162 -107.248338687149 0.480514098559304 3572500 709.603102854804 -3263.66561486465 2113.07686844028 -1150.58874642437 417.484418104175 0.495955209330384 3573000 717.539317482663 -3288.14096298491 2136.70956041364 -1151.43140257127 -101.868758920305 0.501713005282754 3573500 699.175707325012 -3241.5446649075 2082.02586513515 -1159.51879977236 -53.4757737596799 0.500881246640819 3574000 706.894764501405 -3201.57805297718 2105.01189929985 -1096.56615367733 274.05096231471 0.49499750101846 3574500 712.095803184155 -3158.24367869962 2120.49970436746 -1037.74397433216 -228.214517627794 0.479430039320413 3575000 694.406593136407 -3069.82634288383 2067.82425745566 -1002.00208542817 712.35469570064 0.4728172077604 3575500 716.556733154935 -3030.32004660396 2133.78359207182 -896.536454532147 -84.6208941025466 0.465220251249608 3576000 696.160012294166 -3191.31372998264 2073.04564029352 -1118.26808968912 179.624427893744 0.46316376998504 3576500 703.059423737922 -3136.266832151 2093.59090942918 -1042.67592272182 297.621280679786 0.467983803692697 3577000 703.862313159146 -3113.74517126115 2095.98177702415 -1017.763394237 -29.5132266809844 0.471435376310413 3577500 730.062166024871 -3216.57031473588 2174.00046497009 -1042.56984976579 525.453262479706 0.480605340823945 3578000 715.387894429464 -3155.75190452544 2130.30298993832 -1025.44891458712 -228.165226329476 0.495129688931214 3578500 723.961784310643 -3267.60190552141 2155.83456992661 -1111.7673355948 369.72486484985 0.516362760703607 3579000 730.00976168632 -3358.66527568539 2173.84441379846 -1184.82086188694 856.499052604817 0.541979138346133 3579500 690.640791930701 -3340.56607430236 2056.61034451347 -1283.9557297889 344.691067180853 0.547308168417013 SHAKE stats (type/ave/delta/count) on step 3580000 Bond: 1 0.957195 3.63632e-07 1000 Angle: 1 104.52 3.32306e-05 500 3580000 696.852459220102 -3418.46773918513 2075.10762899668 -1343.36011018844 89.4976681250972 0.55098354217126 3580500 701.859749311795 -3304.92075630202 2090.01848384464 -1214.90227245738 233.26539314476 0.547587316734864 3581000 702.287265327148 -3430.38651359912 2091.2915535357 -1339.09496006342 277.78502720391 0.557948559952255 3581500 713.438008977744 -3585.74837403159 2124.49656402564 -1461.25181000596 652.376131643188 0.565501858596636 3582000 688.247894303798 -3344.07457888852 2049.48470399187 -1294.58987489665 439.879213193468 0.552579006669174 3582500 697.341096335198 -3333.41281796413 2076.56270688574 -1256.85011107839 -255.045290982607 0.539021032611664 3583000 701.559219565223 -3412.34077242854 2089.12355757782 -1323.21721485072 203.243738866411 0.531056511992348 3583500 697.529167297074 -3171.94659107065 2077.1227500952 -1094.82384097545 -154.132164195986 0.506627219066872 3584000 694.013887780387 -3274.69341910889 2066.65484796382 -1208.03857114508 -80.9560547166472 0.498191018978318 3584500 697.071436321191 -3262.32316826696 2075.75970541119 -1186.56346285578 139.370680997584 0.493025877109807 3585000 727.534617506566 -3108.62888234855 2166.47385708689 -942.155025261662 578.786311640444 0.491822315005384 3585500 698.789312482873 -3218.12292003616 2080.87524727606 -1137.24767276011 362.084324597038 0.500388403947561 3586000 696.656050724286 -3384.5081406571 2074.52275803487 -1309.98538262223 -159.250677094935 0.514463397864379 3586500 696.07833539558 -3397.99113774442 2072.80242043668 -1325.18871730774 510.346937537611 0.533231259871906 3587000 704.666367955232 -3310.803137918 2098.37611490645 -1212.42702301154 343.543929266953 0.546758284653626 3587500 726.886128506623 -3396.72529403536 2164.54276758108 -1232.18252645429 359.276235029596 0.558636571867221 3588000 726.064669757057 -3413.52415713201 2162.0966036972 -1251.42755343481 423.592969158434 0.55565162893621 3588500 663.599580590511 -3447.75327283266 1976.08623470098 -1471.66703813167 395.788705261916 0.554490879025891 3589000 671.782852024913 -3379.14306909877 2000.45461965679 -1378.68844944198 12.4592284515967 0.5435109286291 3589500 682.1984084461 -3339.03108926254 2031.47036811815 -1307.56072114439 -159.662429269847 0.538497239786948 SHAKE stats (type/ave/delta/count) on step 3590000 Bond: 1 0.957203 5.75405e-07 1000 Angle: 1 104.52 4.54057e-05 500 3590000 684.157899119359 -3300.77744349129 2037.30539674039 -1263.4720467509 322.988103676411 0.536629141920546 3590500 699.899131796658 -3400.96589006095 2084.18009967971 -1316.78579038124 456.199170349028 0.542054909005204 3591000 687.542721053263 -3242.25484961396 2047.38481846719 -1194.87003114677 568.315549503016 0.537750703146767 3591500 687.703321078487 -3294.37466258173 2047.86305791824 -1246.51160466349 -140.801690787126 0.521774882057681 3592000 699.987911759076 -3298.81886786132 2084.44447124772 -1214.3743966136 -40.9932030014981 0.500948514929672 3592500 699.649454583652 -3171.75089529918 2083.43660357427 -1088.31429172492 -195.106954931594 0.484434926861691 3593000 721.325501230707 -3192.22944135526 2147.98416908639 -1044.24527226887 706.543968661329 0.475384706287029 3593500 710.326758888072 -3150.62265679304 2115.23179253581 -1035.39086425722 59.8559952267535 0.464262493475504 3594000 704.082170700999 -3133.42026744982 2096.6364752409 -1036.78379220892 311.028595754237 0.461166256210914 3594500 737.324608333946 -3122.12222661915 2195.62677803151 -926.495448587641 11.5152851592656 0.470379466913189 3595000 727.966882108891 -3192.24873123115 2167.76106725909 -1024.48766397206 147.222185301865 0.478614747181625 3595500 680.864889604905 -3190.44313074731 2027.49937672082 -1162.9437540265 357.516161399804 0.487890870164723 3596000 676.114322159079 -3155.64670576494 2013.35299807428 -1142.29370769066 183.830677699415 0.494206149536264 3596500 701.777221676779 -3206.6025884587 2089.77273063998 -1116.82985781872 226.113196215503 0.493282903094196 3597000 678.778098174459 -3252.55019268044 2021.28526818156 -1231.26492449888 677.963250424856 0.49447684004471 3597500 668.490427528656 -3239.24209245218 1990.65034172151 -1248.59175073067 518.138465856147 0.508383703386281 3598000 703.336413275562 -3340.31282963919 2094.41573697353 -1245.89709266566 420.399014984372 0.520232107971442 3598500 724.759668691582 -3314.63155328565 2158.21053336627 -1156.42101991938 439.496988697769 0.515664810650094 3599000 710.514054796757 -3267.67348266445 2115.78952776922 -1151.88395489523 -292.447472651499 0.49230787270629 3599500 712.26608323556 -3121.79273964643 2121.00676928351 -1000.78597036292 -677.968141359281 0.467168618247055 SHAKE stats (type/ave/delta/count) on step 3600000 Bond: 1 0.95719 1.90781e-07 1000 Angle: 1 104.52 2.11863e-05 500 3600000 712.783482057088 -3112.85898037686 2122.54749462297 -990.31148575389 8.74262795022486 0.465739378337563 3600000 712.78348 -3112.859 2122.5475 -990.31149 8.742628 0.46573938 15.24949 14.761505 15.185183 3600500 703.439935208779 -3150.42920884999 2094.72400761323 -1055.70520123676 76.7072964569774 0.465517527706292 3601000 695.227748640986 -3169.45886294794 2070.26951832774 -1099.1893446202 -186.70927811398 0.463737002750146 3601500 687.111398317547 -3159.18500478301 2046.10041301292 -1113.08459177009 -59.3268916304833 0.47095746876211 3602000 711.569318653866 -3359.09303288654 2118.93192333878 -1240.16110954775 128.553965313245 0.494775059737792 3602500 709.583751126649 -3436.57268621153 2113.01924229834 -1323.55344391319 660.400609950219 0.512704820618513 3603000 705.45799426373 -3389.04258025351 2100.73344287501 -1288.3091373785 339.367556697053 0.510368999959701 3603500 693.611633645766 -3265.71192356625 2065.45700383985 -1200.2549197264 426.825919276767 0.496599540718208 3604000 706.404758652292 -3250.08983235549 2103.55274555462 -1146.53708680088 137.985217650304 0.490684876470318 3604500 727.3882484259 -3194.77226155453 2166.03799495866 -1028.73426659587 135.037355968186 0.4852816952947 3605000 723.152347205396 -3188.4077331017 2153.4242044467 -1034.98352865499 239.180830817245 0.471982870089589 3605500 726.217680522601 -3108.43420585134 2162.55224362887 -945.881962222476 652.649192183749 0.457304443652828 3606000 697.724859702622 -3113.02472747063 2077.70548866248 -1035.31923880815 559.837830717851 0.447169682329883 3606500 679.938682331004 -3102.71738054648 2024.74128961834 -1077.97609092815 51.361066451977 0.437720910109512 3607000 703.150678902585 -3126.27426085508 2093.86265172681 -1032.41160912827 -271.817528503316 0.430728774842606 3607500 730.466493827475 -3014.71859548148 2175.20448412321 -839.514111358266 178.499878743864 0.427875206320414 3608000 709.574625849455 -3036.80220928515 2112.99206878109 -923.810140504057 -99.9354628004395 0.424521122165525 3608500 694.965512735886 -2915.33982821653 2069.48862458177 -845.851203634764 441.283329627367 0.419548412752783 3609000 721.330960960087 -2981.24596486999 2148.00042722818 -833.245537641808 210.097845381677 0.410198935555551 3609500 717.799761515083 -2832.57351727574 2137.48511826875 -695.088399006989 -16.117775056484 0.403641026599958 SHAKE stats (type/ave/delta/count) on step 3610000 Bond: 1 0.957198 2.68349e-07 1000 Angle: 1 104.52 2.76407e-05 500 3610000 718.476483500037 -2953.87903516187 2139.50028078287 -814.378754379009 -138.291367377383 0.400831579706354 3610500 726.506406442923 -2995.52838115266 2163.41202011673 -832.116361035926 160.702515934964 0.413881029359751 3611000 734.180955012319 -3152.81322704288 2186.2655152501 -966.547711792777 121.02453893124 0.43386818334779 3611500 712.414717560428 -3155.47573118603 2121.44937692216 -1034.02635426387 275.017293913782 0.435586983506874 3612000 712.336338144941 -3097.86220759447 2121.21597640692 -976.646231187549 136.327431373929 0.435046485613554 3612500 724.816384971243 -3126.08753376064 2158.37942476222 -967.708108998419 -54.4112914598454 0.437706909482638 3613000 698.819660454708 -3189.86947924141 2080.96561835396 -1108.90386088745 611.307871376838 0.441347075120951 3613500 682.631912480681 -3160.65881255378 2032.76126910796 -1127.89754344582 -251.681514770061 0.439053256128732 3614000 694.635412802598 -3107.95767974857 2068.50564334831 -1039.45203640026 -61.1993792043067 0.445624953910947 3614500 706.562934395907 -3278.89531575462 2104.023765909 -1174.87154984562 148.577602012439 0.463575435126722 3615000 724.809232477774 -3323.22380412852 2158.35812585803 -1164.86567827049 -64.9640889938551 0.4750378530009 3615500 683.169640528418 -3201.28529136916 2034.36253141165 -1166.92275995751 249.896364246891 0.481864957859678 3616000 688.316485811712 -3143.55113538035 2049.68895778975 -1093.86217759061 584.202759283698 0.481282528223725 3616500 720.131859361976 -3295.00114102164 2144.42970742765 -1150.57143359399 441.598447761621 0.483057866167522 3617000 736.542556924044 -3218.89270619624 2193.29796247596 -1025.59474372028 -186.233625975526 0.475169973655558 3617500 683.812713810712 -3162.0561719491 2036.2774938351 -1125.778678114 -396.797201745706 0.462801511304278 3618000 696.221516026516 -3152.53019027259 2073.22878790608 -1079.30140236652 -59.588677828096 0.45657276581819 3618500 693.053853032575 -3044.116668955 2063.79602842041 -980.32064053459 -127.61496276895 0.458398574820675 3619000 692.428940535604 -3043.88768474919 2061.93514571452 -981.952539034669 766.154323494932 0.460103933355001 3619500 690.734369336355 -3058.85775740457 2056.88900204822 -1001.96875535635 -152.938287249088 0.456406243773608 SHAKE stats (type/ave/delta/count) on step 3620000 Bond: 1 0.9572 7.49413e-08 1000 Angle: 1 104.52 6.6939e-06 500 3620000 688.753477654658 -3195.92829314394 2050.99024487729 -1144.93804826665 637.514620882576 0.463369865483712 3620500 698.823251770743 -3099.03888239168 2080.97631267986 -1018.06256971182 88.2412532781233 0.457973642084354 3621000 699.384765059853 -3070.43914236096 2082.64840337079 -987.790738990172 318.168493900906 0.449148397632454 3621500 694.19023568204 -2988.66803928462 2067.17998190176 -921.488057382856 134.837586048768 0.437930809885331 3622000 679.096789395378 -2998.86486660683 2022.23427621772 -976.63059038911 8.41819277342283 0.441577799602092 3622500 687.946533311517 -3103.28987009232 2048.58730241727 -1054.70256767505 -266.694089265664 0.454310341017073 3623000 694.820120845054 -3124.1574564322 2069.05567235799 -1055.10178407421 176.876731860214 0.461699827070296 3623500 714.60629554073 -3166.44991128187 2127.97552191354 -1038.47438936833 469.987662029023 0.465900940143898 3624000 723.392838826956 -3145.08359950707 2154.14034742935 -990.943252077726 624.744138590205 0.473827046486533 3624500 676.940589926783 -3279.21109555297 2015.81348239298 -1263.39761315999 35.9741787851365 0.482400031161165 3625000 715.448618040724 -3293.09654391609 2130.48381448349 -1162.6127294326 -50.1905987308317 0.492110651301491 3625500 738.056594017683 -3398.89924653702 2197.80650640376 -1201.09274013326 -197.223731538721 0.517600550682002 3626000 693.332110475342 -3463.75770990625 2064.62463156972 -1399.13307833653 -110.205928750238 0.540981705969825 3626500 686.369376525318 -3445.01920550616 2043.89079882334 -1401.12840668282 -115.696695904113 0.540496665811484 3627000 709.925726550118 -3419.24012536599 2114.03758671369 -1305.2025386523 284.384355324063 0.531816599776974 3627500 730.493326082886 -3411.48524285529 2175.28438599795 -1236.20085685734 145.867786293686 0.517320681093633 3628000 719.781967079517 -3339.29614178811 2143.38778795811 -1195.90835383 337.46288372711 0.503545193997735 3628500 706.101682535755 -3254.68360785397 2102.65023663286 -1152.03337122111 325.236033377474 0.494506209628098 3629000 718.334887516548 -3232.41931127987 2139.07863212297 -1093.3406791569 459.819041777615 0.491489791637463 3629500 673.94201990827 -3075.84229849392 2006.88425291381 -1068.95804558011 603.430232923404 0.4907083871691 SHAKE stats (type/ave/delta/count) on step 3630000 Bond: 1 0.957199 2.13685e-07 1000 Angle: 1 104.52 1.59346e-05 500 3630000 695.284405054996 -3174.09500782704 2070.43823145401 -1103.65677637303 49.0659899875308 0.491020551145342 3630500 723.588617460621 -3228.34194773036 2154.72334276923 -1073.61860496113 451.652708310922 0.495534418841347 3631000 737.093049177921 -3219.50883063084 2194.93723440592 -1024.57159622492 13.9685067216497 0.493224082392219 3631500 735.25833624287 -3163.71616086998 2189.47377258101 -974.242388288968 389.710643065231 0.491915268857503 3632000 714.791967497554 -3209.14227955742 2128.5284212956 -1080.61385826181 320.380259313123 0.488672705951382 3632500 712.706100893129 -3143.94882724949 2122.31706673031 -1021.63176051918 98.8761708180976 0.486357943077955 3633000 702.388177580386 -3277.17342080412 2091.59205299407 -1185.58136781006 308.134432378784 0.485255150279921 3633500 699.203424938885 -3202.46020973341 2082.1084034562 -1120.35180627722 697.540382909163 0.476649006251791 3634000 741.746226273396 -3123.19799367706 2208.79360121949 -914.404392457573 -123.450330735294 0.456161989176212 3634500 714.231805017434 -2985.10001876963 2126.86035308318 -858.23966568645 500.131836895655 0.446886915676505 3635000 705.47872593458 -2993.08956458928 2100.79517825067 -892.294386338616 203.45707322435 0.440915484506902 3635500 705.675134590573 -2946.91982842005 2101.38004968946 -845.539778730593 243.782814043633 0.434172476093193 3636000 713.885852660412 -3018.37975156149 2125.83016603881 -892.54958552268 154.336607259369 0.435170054626843 3636500 711.227589978907 -2898.97637618773 2117.91431369836 -781.062062489367 444.891355088196 0.438367889849333 3637000 722.5863946345 -3059.48325576544 2151.73889433266 -907.744361432774 100.525616583952 0.43987873626216 3637500 674.131567663388 -3062.63687359849 2007.44869376137 -1055.18817983713 247.496759436957 0.446462313250289 3638000 704.629990798093 -3123.17935776392 2098.26778994426 -1024.91156781966 -168.312728558949 0.456234796389944 3638500 689.826698379041 -3063.07807078365 2054.18611293128 -1008.89195785237 832.133120216122 0.465366040535031 3639000 701.533885005569 -3095.06076425938 2089.0481155853 -1006.01264867408 320.562388914468 0.46710059316017 3639500 686.763316934544 -3213.45466611176 2045.06388609273 -1168.39078001903 119.800916254472 0.472546077345189 SHAKE stats (type/ave/delta/count) on step 3640000 Bond: 1 0.957177 1.48111e-07 1000 Angle: 1 104.52 1.67246e-05 500 3640000 695.734101586762 -3172.52887256394 2071.7773509354 -1100.75152162854 410.204380173084 0.48528167964015 3640500 706.943756908169 -3366.73088453619 2105.15779032125 -1261.57309421494 70.0581282550638 0.499752658076544 3641000 677.42386299688 -3192.79239760714 2017.25258707199 -1175.53981053515 82.0936977258605 0.50724111465499 3641500 692.329355556251 -3324.79031009938 2061.63859865114 -1263.15171144824 -178.723653551195 0.513944727950701 3642000 668.03337542886 -3350.94102080071 1989.28931861455 -1361.65170218616 42.7239673392615 0.524230149339085 3642500 690.189773752619 -3449.11618030896 2055.26728939502 -1393.84889091393 692.81483644585 0.546883207159392 3643000 717.527398550993 -3396.36555129883 2136.6740678704 -1259.69148342842 338.017852527116 0.566175798836638 3643500 703.55416946887 -3472.30027173746 2095.06417773314 -1377.23609400432 560.656445238571 0.567325974510187 3644000 698.764626450041 -3455.08592773019 2080.80173648567 -1374.28419124452 57.393753897616 0.559428490251141 3644500 697.632771728527 -3459.87865755938 2077.43126640057 -1382.44739115881 654.587615426439 0.546256757199793 3645000 703.536850603528 -3242.45021316698 2095.01260510952 -1147.43760805746 -109.385701034305 0.521128021661803 3645500 690.174178077308 -3169.30473206733 2055.22084813707 -1114.08388393026 541.505569359444 0.49970098947018 3646000 700.265393618355 -3331.18187379679 2085.27076484183 -1245.91110895496 -372.974954594853 0.492810750970264 3646500 707.294117419548 -3206.76557626128 2106.20110409656 -1100.56447216472 -377.387035022822 0.485664964478057 3647000 690.177262133874 -3150.79348957045 2055.23003193089 -1095.56345763957 335.490260374385 0.477269826509321 3647500 704.369312480585 -3216.3371444299 2097.49153442816 -1118.84561000173 124.610828459244 0.466706323605038 3648000 700.4600274612 -3070.8180711388 2085.85035119014 -984.967719948665 24.2579125205658 0.450914948892324 3648500 715.339615990188 -3064.4651108468 2130.15922499019 -934.305885856615 18.5217212283779 0.438941038499225 3649000 704.351517747506 -3115.83602641685 2097.43854475168 -1018.39748166517 291.934802863289 0.434104371984426 3649500 691.031058964816 -3043.85670485652 2057.77249309904 -986.084211757482 400.91834084414 0.431924677083933 SHAKE stats (type/ave/delta/count) on step 3650000 Bond: 1 0.957207 4.291e-07 1000 Angle: 1 104.52 4.75398e-05 500 3650000 680.481437074915 -3166.39255152316 2026.35752056488 -1140.03503095828 -189.584480068124 0.428237742390256 3650500 728.344264314906 -3140.58143411292 2168.8848470268 -971.696587086117 276.259592283065 0.42105483612071 3651000 743.131310493708 -2967.10457505956 2212.91814551053 -754.186429549033 110.091346964974 0.405933856803918 3651500 695.916865651119 -2993.72845850354 2072.32159111026 -921.40686739328 -162.201521170787 0.401403771801321 3652000 715.15357304355 -3077.70114098306 2129.6052208638 -948.095920119258 -66.1645063046174 0.407475852072518 3652500 687.753454340541 -2967.44743621931 2048.01234621188 -919.435090007434 711.737939540484 0.411232167730528 3653000 712.945974601932 -2914.23171488479 2123.03136967428 -791.200345210512 359.341937895458 0.403678734688155 3653500 725.005873063084 -2872.84810594216 2158.94368794273 -713.904417999431 207.88095724016 0.394627808467256 3654000 727.603495856057 -2850.2762148163 2166.67896505 -683.597249766298 565.797966066315 0.385104415442923 3654500 702.804035297896 -2848.89388686908 2092.83040626493 -756.063480604157 -112.187794823828 0.365599559182911 3655000 732.272065903182 -2712.74376345264 2180.58116944509 -532.162594007556 -106.040337513983 0.355397270204981 3655500 707.20809151393 -2867.52850279336 2105.94493363941 -761.583569153942 -18.1920830619641 0.351477999073935 3656000 694.258963171302 -2775.99019280078 2067.38464062887 -708.605552171908 305.300561238516 0.351220042960577 3656500 720.633184815794 -2696.92276782502 2145.92256902276 -551.000198802253 324.47835549952 0.354259533513786 3657000 703.297218867734 -2884.52636844415 2094.29902271985 -790.227345724292 56.224834212528 0.355915822410745 3657500 698.971566383523 -2858.27823672329 2081.41796827051 -776.860268452787 447.912020898919 0.353026439676464 3658000 687.524355657122 -2779.29728880054 2047.33012945356 -731.967159346978 367.463371124879 0.341389446087576 3658500 706.84595927988 -2696.46088313473 2104.86656568413 -591.594317450595 16.6616116409658 0.322779472630596 3659000 687.828637204532 -2637.01591003814 2048.23622794262 -588.779682095526 196.976241123842 0.316278838615955 3659500 688.229433491691 -2625.49720411989 2049.42973084578 -576.067473274111 -191.071447310639 0.314823564837867 SHAKE stats (type/ave/delta/count) on step 3660000 Bond: 1 0.95719 6.04538e-07 1000 Angle: 1 104.52 4.8415e-05 500 3660000 678.724600866035 -2652.04225308586 2021.12596233227 -630.916290753583 92.277778137967 0.318024362808965 3660500 702.782859357084 -2735.27635725368 2092.76734792919 -642.509009324485 468.989869414966 0.321853684077307 3661000 693.484457754777 -2662.86348746542 2065.07829575305 -597.785191712378 -29.0381553737164 0.314824187784127 3661500 697.82264670925 -2688.37219848381 2077.9966816701 -610.375516813709 527.208728617272 0.310031897765513 3662000 730.808492554868 -2443.14575876032 2176.22289793367 -266.922860826655 32.5673537243361 0.297987438961224 3662500 737.074859586128 -2467.57335877819 2194.88306890761 -272.690289870575 315.651659977437 0.280628927017504 3663000 724.367945820183 -2470.31039885213 2157.04404954586 -313.266349306268 195.399066905266 0.271803423683608 3663500 694.658534386279 -2524.65134220591 2068.57449547627 -456.076846729633 22.3500016331601 0.268177349313915 3664000 671.249758920221 -2505.3437551522 1998.86715942202 -506.476595730177 145.669451467252 0.269270177034773 3664500 705.071382539578 -2415.36710470757 2099.58217917833 -315.784925529241 321.58771999957 0.267324441390121 3665000 690.125030671704 -2441.15750333671 2055.07449555559 -386.083007781122 47.3906868322813 0.25804008511611 3665500 717.130063137137 -2449.75203261964 2135.49087085696 -314.261161762683 235.246095488767 0.247674352110605 3666000 693.163989882475 -2403.79012960559 2064.12399715244 -339.666132453154 133.961399486605 0.241289038349464 3666500 706.618063183171 -2475.7540409835 2104.18793002368 -371.566110959815 -75.2167941517432 0.238271764476664 3667000 701.836600410882 -2312.73323065879 2089.94955037063 -222.783680288157 -19.2954345046168 0.236409341855954 3667500 688.600526508158 -2386.39281075945 2050.53478248096 -335.858028278497 188.629864863422 0.232368107228084 3668000 733.316689263369 -2331.90718186337 2183.69187943179 -148.215302431588 47.8525678604439 0.22425105363815 3668500 698.942123807283 -2280.94512514685 2081.33029330608 -199.614831840769 198.099513419722 0.220713914542593 3669000 681.042382761388 -2299.38049495684 2028.02792103208 -271.352573924756 408.07742162325 0.217917633062513 3669500 697.981576379692 -2250.10676744529 2078.46994708984 -171.636820355444 149.742266543714 0.214260190028978 SHAKE stats (type/ave/delta/count) on step 3670000 Bond: 1 0.957204 1.68601e-07 1000 Angle: 1 104.52 1.70401e-05 500 3670000 727.707343907051 -2139.4374028422 2166.98820681277 27.5508039705628 216.851054677931 0.211627399113364 3670500 724.969043457343 -2146.11196373342 2158.83401566586 12.7220519324396 327.6388230619 0.21046142657397 3671000 713.103879282857 -2027.53821372258 2123.50158285027 95.9633691276922 302.51812108486 0.20996169281831 3671500 691.547590061614 -2136.30145754119 2059.31063450243 -76.9908230387641 116.772388484593 0.211091831923584 3672000 677.930808130408 -2088.64693526313 2018.76218311366 -69.8847521494695 28.4338907561865 0.213444440585423 3672500 691.196313818363 -2191.21518377605 2058.26459383398 -132.950589942068 255.325746968371 0.218057508451721 3673000 704.685801395588 -2314.97455128348 2098.43398437338 -216.540566910096 274.214891642672 0.222001404390449 3673500 710.71797998482 -2247.66505081895 2116.396782157 -131.268268661952 82.3663971420406 0.223073748643318 3674000 735.431839884532 -2340.22741048402 2189.99043679839 -150.236973685632 128.357710930779 0.225019645131955 3674500 722.271111528589 -2269.46815380834 2150.80003508102 -118.668118727319 146.431986987588 0.230752353651533 3675000 718.733365876004 -2366.79869045316 2140.26523263325 -226.53345781991 406.14853837202 0.241681882421139 3675500 742.955380308476 -2352.65474034736 2212.39425546075 -140.260484886609 213.571397413999 0.24638300400872 3676000 693.138670971704 -2532.59104847155 2064.04860175962 -468.542446711927 270.939758566912 0.249077952157352 3676500 697.228863721661 -2549.66097580179 2076.22849732748 -473.432478474318 -8.88302668700912 0.24727553485755 3677000 683.715040363352 -2617.69148697174 2035.98663898758 -581.704847984153 347.207331170698 0.246928035067158 3677500 714.445364742134 -2518.10380728649 2127.49629747587 -390.60750981062 101.573823639309 0.244515686688733 3678000 689.006239891648 -2369.26155268178 2051.74292765735 -317.51862502443 159.346670904499 0.242460959586482 3678500 726.517414059623 -2514.7114383294 2163.44479891961 -351.266639409789 98.6110498104426 0.238767420540946 3679000 683.075614959574 -2341.14291096224 2034.08253932345 -307.060371638795 15.3674752450078 0.227954124275961 3679500 676.017312190261 -2355.16952243129 2013.06411895257 -342.105403478728 105.936042773108 0.220636945961234 SHAKE stats (type/ave/delta/count) on step 3680000 Bond: 1 0.957214 8.76238e-08 1000 Angle: 1 104.52 4.98154e-06 500 3680000 701.729207637563 -2312.31468305943 2089.62975303008 -222.684930029348 177.281936641722 0.215830769097396 3680500 688.782506944704 -2203.34213621786 2051.076689146 -152.26544707186 262.532509517455 0.21050284895287 3681000 678.898135069916 -2273.77085350262 2021.64271755872 -252.128135943898 187.100075135285 0.205782256760817 3681500 701.205070133355 -2270.70570092163 2088.0689610443 -182.636739877334 -18.688928103018 0.202474889557012 3682000 692.476253821982 -2250.64476616576 2062.07603660214 -188.568729563622 143.173949847514 0.202526690599149 3682500 676.710267611305 -2257.10192638539 2015.12762186733 -241.974304518055 300.657318728138 0.201595731992221 3683000 694.466334284144 -2377.72899136887 2068.00215639222 -309.726834976657 -26.6614729823502 0.202786739084251 3683500 691.750426539423 -2313.78405735626 2059.91464689698 -253.869410459278 211.030189282256 0.205710146012154 3684000 708.97480701727 -2336.56679957083 2111.20591072393 -225.360888846894 39.4546669648295 0.205670861898117 3684500 709.381673021293 -2361.0892309679 2112.41748820746 -248.671742760447 178.175171606955 0.209664987394675 3685000 729.397739220503 -2242.58918117831 2172.02191540424 -70.5672657740765 97.6358216820627 0.211838411929097 3685500 675.851232069482 -2404.05271234355 2012.56956071274 -391.483151630809 16.43315255242 0.215621266434635 3686000 699.613449272638 -2428.21893479739 2083.32938590634 -344.889548891055 104.970050164052 0.214418652351835 3686500 670.328251840639 -2311.31726470656 1996.12306869562 -315.194196010936 -21.4254962074619 0.212895825663257 3687000 689.639928058913 -2456.71746566247 2053.62994281085 -403.087522851625 12.5258578706954 0.214711682326582 3687500 700.014247811408 -2420.56293399856 2084.52289551442 -336.040038484145 26.2755115097473 0.220076277862654 3688000 693.652143440126 -2407.26923175669 2065.57763509 -341.691596666692 10.7666213365868 0.226763206324646 3688500 670.627082107914 -2442.20224181389 1997.01293420329 -445.189307610593 101.611341375192 0.232814323601286 3689000 696.390838375003 -2468.13622892908 2073.73300094638 -394.4032279827 6.43830126829525 0.239572304519276 3689500 699.587603339888 -2407.4246164971 2083.25242113206 -324.172195365036 -60.8349262292069 0.243217108671452 SHAKE stats (type/ave/delta/count) on step 3690000 Bond: 1 0.957187 3.93475e-07 1000 Angle: 1 104.52 5.79913e-05 500 3690000 715.98148374046 -2488.40485193281 2132.07059754513 -356.334254387687 97.4551538001172 0.246928898488676 3690500 704.839555774838 -2435.17650183104 2098.89183865968 -336.284663171358 185.509562356555 0.24984658441713 3691000 690.120301869571 -2521.96859847044 2055.06041399033 -466.908184480112 273.722300344771 0.250271032868214 3691500 709.096017344979 -2529.11403697414 2111.56685438197 -417.547182592171 258.023937560095 0.248437564853452 3692000 694.264333597367 -2453.02270821288 2067.40063284064 -385.622075372235 19.1406400585522 0.245575555971175 3692500 674.130468981625 -2470.0943606182 2007.44542207469 -462.648938543507 127.665401794345 0.24305494980357 3693000 702.903321571948 -2520.30284726548 2093.12606383492 -427.176783430553 -86.3636811883841 0.23981337049555 3693500 691.99423734038 -2373.30054760716 2060.64067382908 -312.659873778079 407.216032257367 0.239253829586484 3694000 734.742972740227 -2453.15357666189 2187.93910807363 -265.214468588258 94.4053860853458 0.238633572871374 3694500 723.810789501292 -2496.11653854517 2155.38493316824 -340.731605376927 198.23240374814 0.239789473376269 3695000 725.352052579706 -2525.74833894322 2159.9745514296 -365.773787513624 329.072359077151 0.246091176156682 3695500 724.726517600393 -2572.44285754845 2158.11181507759 -414.331042470861 176.096786328136 0.252104155115421 3696000 697.918754603311 -2519.35163933795 2078.28287456723 -441.068764770718 351.881010829314 0.257591780479971 3696500 698.794587247897 -2502.67889129857 2080.89095462558 -421.787936672993 601.750706442409 0.265896603205501 3697000 700.297989658534 -2626.62143545221 2085.36783028339 -541.253605168823 434.087681698071 0.271883133711798 3697500 709.47021116811 -2533.15730206545 2112.6811396899 -420.476162375547 231.039062989251 0.271079304274219 3698000 719.845246919336 -2485.52387234231 2143.57622451543 -341.947647826883 53.8899031970337 0.268930291711639 3698500 701.665766933039 -2625.7331790532 2089.44083744515 -536.292341608058 66.5781421831586 0.270484793456962 3699000 689.636643102797 -2466.20319104371 2053.62016077247 -412.583030271244 249.036502142377 0.270407841207887 3699500 687.628812729473 -2562.29125308265 2047.64118477793 -514.650068304724 212.658955803798 0.271932148293644 SHAKE stats (type/ave/delta/count) on step 3700000 Bond: 1 0.957219 2.2234e-07 1000 Angle: 1 104.52 1.86562e-05 500 3700000 707.961134512297 -2572.26494517417 2108.18736709889 -464.077578075282 8.29687799743731 0.268392454844889 3700000 707.96113 -2572.2649 2108.1874 -464.07758 8.296878 0.26839245 15.299808 14.713404 15.222531 3700500 708.045919954217 -2514.623113169 2108.43984366696 -406.183269502037 -71.4625676400238 0.262180903894898 3701000 685.531953223714 -2493.91162124527 2041.39709522961 -452.514526015661 126.730257956776 0.256803753473471 3701500 706.82878235603 -2468.90808427804 2104.81541573804 -364.092668539998 1.56933493013715 0.249062756406473 3702000 703.111081199473 -2400.12669333845 2093.74473652865 -306.381956809805 124.313712390047 0.240841803170617 3702500 704.429972864482 -2304.58007991895 2097.67217069304 -206.907909225913 -25.6050554466396 0.233504905308589 3703000 699.039702142619 -2376.42326961011 2081.62086492623 -294.80240468388 121.513871155592 0.232387846509923 3703500 695.855540888279 -2342.63639820601 2072.13897643834 -270.497421767674 187.133471718509 0.233109762949537 3704000 723.839425144801 -2432.18893023158 2155.47020522479 -276.718725006787 108.081852799426 0.233317572045696 3704500 726.390953766993 -2416.60583256384 2163.06822176252 -253.537610801317 214.979047037309 0.235203241192043 3705000 748.00702280525 -2489.78341009981 2227.43718419742 -262.346225902388 419.695731609754 0.237930283714268 3705500 701.002379116492 -2325.85239155743 2087.46538180761 -238.387009749821 181.383940814155 0.232806611555312 3706000 677.410794274661 -2376.99266268354 2017.21367064884 -359.778992034696 219.876494649467 0.231682974255087 3706500 682.864698772991 -2451.40984219853 2033.45446693586 -417.955375262672 316.598539169764 0.235140912137694 3707000 702.510599261128 -2331.25090925957 2091.95660385458 -239.294305404989 453.087535029276 0.24074594443846 3707500 697.181146414918 -2334.22380823595 2076.0864033362 -258.137404899751 203.835391834441 0.244181494079486 3708000 688.898062148987 -2380.31323651441 2051.42079281215 -328.892443702267 26.967623596262 0.247647463300229 3708500 696.222727830298 -2360.58348786628 2073.23239645081 -287.351091415468 -123.806728084582 0.255522393154196 3709000 720.092088461536 -2534.47306686502 2144.31127647742 -390.161790387599 149.268702839532 0.26100065798626 3709500 692.16810369695 -2550.60594941377 2061.15841814952 -489.447531264245 151.736846531946 0.258965863184265 SHAKE stats (type/ave/delta/count) on step 3710000 Bond: 1 0.957201 2.23313e-07 1000 Angle: 1 104.52 3.87437e-05 500 3710000 695.767209618369 -2588.93350835353 2071.875941 -517.057567353526 -65.9429672004291 0.258056289064428 3710500 703.820736524355 -2436.02332052438 2095.85796890537 -340.16535161901 -26.2700882556428 0.254961002068874 3711000 714.324018651667 -2385.8986560437 2127.13494953952 -258.763706504174 362.951974851003 0.253930361187456 3711500 705.984132926504 -2362.93326569205 2102.30019396929 -260.633071722762 102.692002589955 0.248937253833183 3712000 691.994904232567 -2351.28791753481 2060.64265972014 -290.645257814676 83.1796518256916 0.241828455816438 3712500 701.265785862374 -2343.53713331537 2088.24976211749 -255.287371197883 89.5935957621392 0.236046723043466 3713000 725.895920791679 -2379.11878626162 2161.59409809389 -217.524688167729 95.0439340809585 0.22979594762157 3713500 705.171997409833 -2317.74157413775 2099.88179308095 -217.859781056801 113.566677641743 0.225500754830236 3714000 723.930526782893 -2248.96799950807 2155.74149034651 -93.2265091615673 532.724538408767 0.222937989798572 3714500 710.9214168017 -2186.26351204047 2117.00258225878 -69.260929781683 159.790538137146 0.214734905494127 3715000 705.307082268491 -2215.32411907934 2100.28405272293 -115.040066356409 353.025419205211 0.206434365187519 3715500 724.286289623587 -2136.43039250813 2156.80089133601 20.3704988278778 205.277314290802 0.198362497575756 3716000 703.091748609057 -2358.27567882556 2093.68716737563 -264.588511449932 89.9025199532516 0.194078595779642 3716500 710.8675498592 -2177.55036346721 2116.84217570234 -60.708187764867 189.405705269716 0.191737115476863 3717000 711.045734813646 -2152.66483511084 2117.37278006981 -35.2920550410299 319.340510210284 0.192860892483908 3717500 692.881904014691 -2108.55518968668 2063.28399360718 -45.2711960795045 94.9924311382785 0.19603854643242 3718000 714.573083308213 -2125.85470324111 2127.87662155642 2.02191831531627 105.483756275301 0.199794416020275 3718500 710.377462642543 -2146.0865169452 2115.38277965845 -30.7037372867485 176.105957342964 0.201766983211722 3719000 692.660376615453 -2089.09494675381 2062.62432284027 -26.4706239135348 209.470739079198 0.201415122594954 3719500 705.178886527755 -2178.29571349151 2099.90230769773 -78.3934057937745 212.995106732438 0.195674367935432 SHAKE stats (type/ave/delta/count) on step 3720000 Bond: 1 0.957216 5.30331e-07 1000 Angle: 1 104.52 5.11284e-05 500 3720000 701.212867468323 -1988.90160002359 2088.09218017636 99.1905801527632 5.15763914550276 0.184673886802105 3720500 698.227071045005 -1972.77606828081 2079.20098828246 106.424920001648 227.687607647757 0.181382544053657 3721000 721.208960490478 -1976.5536672002 2147.63713066249 171.083463462291 367.25709592847 0.18102027475467 3721500 748.610145789141 -2004.17068170175 2229.23318145414 225.062499752381 296.370561675862 0.179816788610786 3722000 714.320787363917 -1977.52091325379 2127.12532731638 149.604414062592 178.51785196512 0.175820239607871 3722500 706.198341734036 -1977.97038770594 2102.93807121981 124.96768351387 157.997301508628 0.17226860522983 3723000 714.673087739627 -1958.86180157465 2128.17441767641 169.312616101759 163.31102793067 0.169502956308083 3723500 709.654137044711 -1970.25932125119 2113.22883954322 142.969518292038 111.03194047104 0.16861655938354 3724000 715.99575861841 -1982.51109980516 2132.11310569408 149.602005888924 238.484293666479 0.169079539840396 3724500 736.291393454621 -1996.16802316134 2192.5500405527 196.382017391364 241.662676248293 0.168325008892674 3725000 679.559539155719 -1854.52556481046 2023.61226598485 169.086701174389 141.831468134023 0.162369342213928 3725500 706.460118335328 -1932.44878792093 2103.71759723748 171.268809316549 36.3701104643158 0.157990532197242 3726000 699.75087261426 -1880.07373813049 2083.73860915127 203.664871020786 209.216046464619 0.155663077054174 3726500 730.001493630388 -1908.90926987293 2173.81979293974 264.910523066813 260.639945959942 0.154234160265403 3727000 712.758518837124 -1828.39377485021 2122.47315841664 294.079383566435 175.598832844371 0.151218966675408 3727500 724.52716313088 -1878.14042199554 2157.51817150916 279.377749513615 228.622636466188 0.148384760484022 3728000 729.030471702918 -1812.19533910399 2170.92825545149 358.732916347498 137.529181389106 0.144472272061209 3728500 716.785596004495 -1784.70574951219 2134.46510655717 349.759357044981 175.701255404254 0.139198357701681 3729000 717.088996122322 -1801.11258150085 2135.36858029944 334.255998798594 190.142238326999 0.135156519818422 3729500 703.097409265897 -1777.61037445143 2093.70402384508 316.093649393648 150.044559247287 0.134002786974764 SHAKE stats (type/ave/delta/count) on step 3730000 Bond: 1 0.957205 4.93567e-07 1000 Angle: 1 104.52 5.5111e-05 500 3730000 694.317513357011 -1743.23642434649 2067.55899308388 324.32256873739 136.800616606588 0.134274652511036 3730500 696.614740496493 -1743.23874414076 2074.39974323064 331.160999089874 153.801811985479 0.133983239909138 3731000 715.167287772773 -1720.91833651035 2129.6460609855 408.727724475155 231.131943220444 0.133879798187091 3731500 729.596230368881 -1728.16477392294 2172.61298814975 444.448214226805 127.502597045714 0.130728688518272 3732000 705.848519954247 -1605.80187814796 2101.89636169519 496.094483547226 178.081713500992 0.126501519279838 3732500 732.957557983191 -1622.04973100098 2182.62244780469 560.572716803711 140.233719005379 0.12279593701963 3733000 713.103902425912 -1510.88582969597 2123.50165176633 612.615822070365 210.628698183539 0.119897365402061 3733500 698.138343781718 -1474.74650798476 2078.93677364347 604.190265658704 98.7089215331432 0.117706667726612 3734000 718.97085372025 -1579.42941994037 2140.97243087997 561.543010939608 69.6302562011039 0.116792856029316 3734500 709.789070933941 -1536.06381680114 2113.63064962403 577.56683282289 169.732901744376 0.117089619948634 3735000 707.419920332112 -1535.54580704108 2106.57572368806 571.02991664698 164.318865643087 0.117196827838892 3735500 735.769793666859 -1589.55461266085 2190.99680545315 601.442192792297 217.573055556087 0.117887441130753 3736000 718.456000399613 -1536.88775642453 2139.4392856075 602.551529182961 97.8187803105733 0.117096840068046 3736500 677.433818592418 -1524.23652329091 2017.28223313549 493.045709844572 142.134351460778 0.117910254603698 3737000 694.797022508209 -1550.72421577304 2068.98688945514 518.262673682108 136.020682661273 0.12131232381363 3737500 693.294194984558 -1570.75271389739 2064.51172571261 493.759011815225 173.322700735847 0.124614449206219 3738000 689.585874420747 -1518.652699647 2053.46898030659 534.816280659589 180.616967405516 0.12536125402193 3738500 693.596687451362 -1567.54022328338 2065.41249662513 497.872273341745 95.1470482624452 0.125660571629892 3739000 687.01033153445 -1583.20287246479 2045.79945339103 462.59658092624 160.687161775442 0.126431408359145 3739500 717.924026405333 -1661.95777019516 2137.85515789244 475.897387697273 184.415011656518 0.126975482230093 SHAKE stats (type/ave/delta/count) on step 3740000 Bond: 1 0.957195 8.75286e-07 1000 Angle: 1 104.52 9.53927e-05 500 3740000 669.494302702214 -1629.5761073844 1993.63971056659 364.063603182185 111.888913378644 0.126689775258183 3740500 696.102414064166 -1735.33474349181 2072.87412260006 337.539379108246 205.54515158436 0.128049086464041 3741000 702.557316572197 -1688.76644699963 2092.0957200295 403.329273029865 146.582780559317 0.129654570356562 3741500 726.08747852151 -1698.34113498381 2162.16452430292 463.823389319107 69.7608415146243 0.130191173084721 3742000 697.128126387469 -1657.29110022123 2075.92851874816 418.637418526929 127.824985014099 0.129717956493345 3742500 697.568937111157 -1705.43644176653 2077.24117781045 371.804736043919 177.39475313626 0.13123127636722 3743000 681.225789745911 -1660.94470231212 2028.57407571341 367.629373401288 197.497912594527 0.133435111478853 3743500 713.742698290794 -1701.55334567363 2125.40387677114 423.850531097507 143.178448599465 0.135907994537694 3744000 708.543257184609 -1804.59103773158 2109.92082901374 305.329791282159 200.526465492335 0.138236647700226 3744500 700.105336837638 -1789.3096459405 2084.79414308016 295.484497139664 150.386388777471 0.138731474305379 3745000 720.181959080014 -1837.52343092899 2144.57889583294 307.055464903952 152.039803479559 0.141903936062246 3745500 715.074454331953 -1969.33621645928 2129.36961885098 160.033402391705 87.3647281433305 0.147454779761423 3746000 680.910313456722 -1906.23248435007 2027.63464119495 121.402156844878 217.946877738569 0.150106279166814 3746500 677.927291763457 -1831.05747025434 2018.75171197334 187.694241718999 29.218407766887 0.150764496421536 3747000 698.252847825622 -1888.78907991952 2079.2777471335 190.488667213972 24.0218883385581 0.15190837912663 3747500 708.281322681091 -1863.77046989613 2109.14083279021 245.370362894083 61.7471775370785 0.151951518039841 3748000 724.456361992886 -1947.98711775822 2157.30733781022 209.320220052001 134.445965239296 0.153115264740976 3748500 724.720561192836 -1941.95886597218 2158.094077913 216.135211940816 139.204252251804 0.15316951705354 3749000 703.945378456255 -2000.33520188124 2096.2291312947 95.8939294134593 182.00058107314 0.152991277831438 3749500 665.679692955681 -1884.95266003771 1982.28045412436 97.3277940866503 144.050680445326 0.15300676502702 SHAKE stats (type/ave/delta/count) on step 3750000 Bond: 1 0.957193 2.07918e-07 1000 Angle: 1 104.52 1.49809e-05 500 3750000 701.522143354489 -1960.26018236914 2089.01315095339 128.75296858425 181.125792907047 0.153248111306057 3750500 713.450942309362 -2032.47404159572 2124.5350772787 92.061035682977 309.744753911753 0.155548869117438 3751000 685.113233343527 -2085.74636697331 2040.15021892704 -45.5961480462711 125.167041838592 0.157649236392393 3751500 690.900572194157 -2044.42472366335 2057.38392577795 12.9592021146018 92.500620292659 0.159825496307089 3752000 699.026346832713 -2067.15863436065 2081.58109509388 14.4224607332358 270.485341486971 0.161641443470327 3752500 700.597746909518 -1985.61510872403 2086.26045619025 100.645347466225 127.311360275155 0.163227299449269 3753000 702.701158607917 -2060.10022662162 2092.5240570494 32.4238304277815 33.1977927564454 0.16809715230067 3753500 711.899534855398 -2105.37477049293 2119.91525079921 14.5404803062816 253.24614132218 0.172143638948123 3754000 677.456971389786 -2011.86556638321 2017.35117821247 5.48561182926392 208.725903410605 0.173887061178162 3754500 692.029290135753 -2071.29184061103 2060.74505506809 -10.5467855429392 70.5436206354232 0.175459384675506 3755000 703.890083355081 -2155.14879814676 2096.0644719256 -59.0843262211561 16.121227737526 0.179095486137932 3755500 710.152144076051 -2175.5606719186 2114.71181944285 -60.8488524757531 93.0100537943869 0.182534762369638 3756000 689.033574705781 -2109.20305440282 2051.82432606615 -57.378728336671 223.738596139949 0.188441850769912 3756500 671.092793457578 -2220.84843039374 1998.3997430777 -222.448687316042 294.736021479095 0.202161549846614 3757000 699.385733081249 -2222.3272103343 2082.65128597321 -139.675924361095 110.479464758837 0.206972134903491 3757500 698.728262768363 -2249.23314717466 2080.6934516511 -168.539695523561 327.50021430341 0.210552027280452 3758000 706.365883416467 -2233.24555211908 2103.43698174067 -129.80857037841 356.248038612742 0.209017685451576 3758500 713.070910331327 -2302.87988133774 2123.40340694239 -179.476474395346 220.841334443966 0.204483791296709 3759000 693.833003568955 -2165.78390516972 2066.11620566997 -99.6676994997497 52.0422119916928 0.200604841291611 3759500 701.889195458531 -2234.03433333739 2090.10616944139 -143.928163895996 252.167747776163 0.200890606297169 SHAKE stats (type/ave/delta/count) on step 3760000 Bond: 1 0.957219 2.71063e-07 1000 Angle: 1 104.52 2.39572e-05 500 3760000 723.478268020294 -2120.82334826516 2154.39474097921 33.5713927140509 264.700606368018 0.195639940322837 3760500 709.973943492206 -2108.40565254996 2114.1811685337 5.77551598373793 120.119788377132 0.189245462095455 3761000 706.823309686452 -2032.05126567816 2104.79911906255 72.7478533843846 170.813591775648 0.184619124983611 3761500 702.563784755205 -1996.33039503555 2092.11498117399 95.784586138439 193.602116877707 0.180369712365395 3762000 697.085572429918 -2028.94378058681 2075.80180032909 46.8580197422793 182.981520615861 0.17414920509123 3762500 713.576429739856 -2082.9114986092 2124.90875741847 41.9972588092664 118.725251709189 0.168054278441421 3763000 684.11954733971 -2030.69351054667 2037.19119168955 6.49768114287713 380.70622810339 0.165140052761674 3763500 685.973665566183 -1939.00621193581 2042.71243915866 103.70622722285 105.816703459756 0.161753021446982 3764000 692.404600328173 -1913.99340245104 2061.86266473313 147.869262282082 112.929762611507 0.15939406259057 3764500 701.164349064324 -1969.61465664856 2087.94770065425 118.33304400569 94.7008360757582 0.158340418148987 3765000 684.941679385801 -1955.25927984044 2039.6393605355 84.3800806950608 71.2391842074147 0.159315455503276 3765500 695.097522256956 -1912.83032071109 2069.88172639356 157.051405682465 99.913342224602 0.164927324503599 3766000 690.995596428725 -1894.14648954463 2057.66689172215 163.520402177514 274.634621973473 0.170591408010043 3766500 732.40176986118 -1913.14187713529 2180.96740568375 267.825528548461 294.189739437474 0.171085813803178 3767000 672.985917725135 -1980.82306734069 2004.03714387649 23.2140765357985 162.110852842113 0.170162029746851 3767500 707.281002329965 -1901.80321069989 2106.16204959931 204.358838899426 271.192532977997 0.169831268980818 3768000 731.267594854937 -2020.74875839081 2177.59002618694 156.841267796134 188.047178952066 0.169702740389491 3768500 693.2258984685 -2023.95981412864 2064.30835035011 40.3485362214692 199.857270697623 0.168690022078317 3769000 718.951886901374 -2066.29781443274 2140.91595093214 74.6181364994027 73.0174567109216 0.166208453326076 3769500 725.300206494225 -2094.54994218935 2159.82016264028 65.2702204509287 106.32664270586 0.164397640845338 SHAKE stats (type/ave/delta/count) on step 3770000 Bond: 1 0.957224 2.06505e-07 1000 Angle: 1 104.52 1.89155e-05 500 3770000 699.704832499827 -1923.71214334779 2083.6015095523 159.889366204514 166.655954945087 0.159423077568091 3770500 715.563216943855 -1965.63963247969 2130.8250704481 165.18543796841 204.620584510857 0.15573553062041 3771000 721.503693195727 -2056.76686826049 2148.51479433015 91.7479260696632 157.184207490394 0.15446195943609 3771500 726.792927585467 -2105.6140593263 2164.26523115287 58.6511718265701 176.645878868927 0.157374335959078 3772000 700.505949350102 -2074.17971575066 2085.98709873367 11.8073829830082 107.573896196162 0.159606724711319 3772500 713.363138779193 -2040.57711547727 2124.27361335919 83.696497881916 107.481411814381 0.162012606609221 3773000 708.631504475364 -2000.39735916818 2110.1836143765 109.78625520832 143.831592816959 0.166413017518581 3773500 707.075850679082 -1982.97713053555 2105.55114301469 122.574012479145 95.7212236618347 0.171743997626404 3774000 706.51156528537 -2047.61526937945 2103.87079746962 56.2555280901693 262.624336710706 0.17904250071593 3774500 704.742830508883 -2148.43267423789 2098.60380733448 -49.8288669034123 82.6631265438298 0.180879850011548 3775000 679.58805027038 -2174.73588314051 2023.69716721575 -151.038715924768 196.007945568079 0.181564208004854 3775500 730.745113871107 -2228.27035216732 2176.03416703597 -52.2361851313435 63.2643537438623 0.181190531282892 3776000 719.003024780679 -2129.56440958608 2141.0682308044 11.5038212183154 166.837420032887 0.181992583019737 3776500 738.08146355258 -2182.42287671861 2197.88056363196 15.457686913348 292.89047862687 0.183324640937491 3777000 729.15957969447 -2164.30073276014 2171.31271700385 7.01198424370205 53.8745386780216 0.179985444370865 3777500 676.822182133087 -1973.22150493869 2015.46088420267 42.2393792639853 81.7391435467839 0.175030551544277 3778000 685.525276465301 -2050.2067755523 2041.37721298318 -8.82956256912053 85.1248005414201 0.169229484902971 3778500 689.376389865854 -1914.47306058179 2052.84517107371 138.372110491923 146.69441361419 0.16499024959251 3779000 717.009789359183 -1843.98628532177 2135.13271608416 291.146430762393 227.552652256572 0.160238294340219 3779500 730.978449547198 -1868.84068304172 2176.72900083496 307.888317793248 220.451999982464 0.157529162637991 SHAKE stats (type/ave/delta/count) on step 3780000 Bond: 1 0.95721 7.17354e-07 1000 Angle: 1 104.52 7.50376e-05 500 3780000 705.227792606676 -1890.11448181931 2100.04794164955 209.933459830247 184.881174307202 0.154474188098022 3780500 715.102994280759 -1884.0746134224 2129.45460594504 245.379992522646 270.035597379056 0.150230865470388 3781000 711.313707606306 -1839.21466683222 2118.1707572873 278.95609045508 223.920060302848 0.148192865305238 3781500 738.36533334437 -1810.24276729339 2198.72587939829 388.483112104903 200.503249456817 0.146710795658161 3782000 721.579048808495 -1794.72370914456 2148.73919047724 354.015481332679 189.47275808093 0.144982911217325 3782500 708.958782056327 -1863.88457848786 2111.15819112667 247.273612638804 284.688403012217 0.145074447447744 3783000 718.280863558127 -1782.61768630507 2138.91775799993 356.300071694855 -31.2027878534069 0.145621983216672 3783500 692.177713887192 -1819.73435229746 2061.18703565502 241.452683357561 169.301974656187 0.148925287161727 3784000 720.031950221281 -1891.1137728927 2144.13219506715 253.018422174456 134.886558974573 0.151024806478981 3784500 713.316113299798 -1826.31613108578 2124.13357951163 297.817448425843 316.672117462493 0.152828429079236 3785000 716.077590907861 -1767.85964036151 2132.35678827838 364.497147916874 176.13752426208 0.149286319678991 3785500 721.536379816811 -1743.12707739668 2148.61212950617 405.485052109494 200.92764305865 0.141975160213981 3786000 697.591136459176 -1680.98167969 2077.30728367808 396.32560398808 165.533656846379 0.136509775300799 3786500 698.202634970631 -1797.789705266 2079.12822182568 281.338516559685 186.745173524447 0.133206985287908 3787000 665.716389920913 -1848.28363158764 1982.38973142045 134.10609983281 29.7706209598285 0.132939382640665 3787500 726.754784476605 -1779.22614576439 2164.15164748799 384.925501723604 106.616570702898 0.136079530518268 3788000 710.606889865952 -1753.8470875537 2116.06597475276 362.218887199066 164.70536516132 0.139329535194212 3788500 703.001567221065 -1837.38720408643 2093.41862260156 256.031418515134 154.496425374039 0.140342312525766 3789000 678.872448357847 -1746.62452164038 2021.56622691644 274.941705276068 132.618190525901 0.139386564027973 3789500 692.216273057006 -1828.54726060512 2061.30185827837 232.754597673248 133.936781075054 0.13922330913668 SHAKE stats (type/ave/delta/count) on step 3790000 Bond: 1 0.957205 1.14602e-07 1000 Angle: 1 104.52 9.95153e-06 500 3790000 698.3793446669 -1903.68635016595 2079.65443312621 175.968082960261 137.3088049967 0.139448729937828 3790500 691.846316499488 -1937.23969736642 2060.20019082388 122.960493457455 179.04371934186 0.139236133807862 3791000 717.837349852856 -1852.04126073531 2137.59704992005 285.555789184746 209.114838417104 0.138901533972662 3791500 703.658811955716 -1866.75605353851 2095.37578519021 228.619731651703 127.002469729452 0.140979255171033 3792000 719.438568486779 -1917.39244374024 2142.3652055877 224.972761847462 142.751626241914 0.143377051475707 3792500 709.654867194732 -1911.37418086256 2113.23101380531 201.856832942743 183.181956451835 0.144453734999312 3793000 668.660945810572 -1888.38312649153 1991.15811604734 102.774989555817 231.25974770804 0.146888440995237 3793500 693.486295988051 -1966.88355007223 2065.08376969784 98.2002196256053 282.589184377721 0.150043223225761 3794000 716.93898365717 -2038.24689048356 2134.92186879436 96.6749783107939 110.876610918147 0.154308833727688 3794500 742.814020585631 -1950.85993367373 2211.97331034471 261.113376670983 175.771277521069 0.158148719717207 3795000 713.918366590402 -1948.46314577946 2125.92698697024 177.463841190782 140.089324503956 0.160279919620687 3795500 739.93582869864 -1924.45582592452 2203.40254638544 278.946720460927 152.195375370398 0.161022114665467 3796000 710.95811833359 -1888.52234448332 2117.1118731536 228.589528670273 161.926404604582 0.160157626327488 3796500 699.893443325521 -1920.33571092072 2084.16316038403 163.827449463305 245.104270963424 0.15759289200962 3797000 711.667080363296 -1853.41054389316 2119.22304101567 265.812497122511 184.798177279662 0.153208145640389 3797500 712.876192857691 -1818.68881383709 2122.82357155587 304.134757718775 148.670694398999 0.148407512383237 3798000 716.459675112398 -1802.35265985923 2133.49456979478 331.141909935548 115.275857499843 0.144667615950357 3798500 708.474669676402 -1792.265987731 2109.71658712631 317.450599395308 166.552974714764 0.141402130351849 3799000 705.137312110463 -1788.63838357602 2099.77850618228 311.140122606264 153.428133057123 0.140428303652808 3799500 693.414894868066 -1765.27367741348 2064.87114935498 299.597471941498 237.233566254876 0.140699753525749 SHAKE stats (type/ave/delta/count) on step 3800000 Bond: 1 0.95721 1.0496e-07 1000 Angle: 1 104.52 9.14898e-06 500 3800000 701.034467649388 -1845.28293350296 2087.56093597913 242.27800247617 214.738297390847 0.141303296443354 3800000 701.03447 -1845.2829 2087.5609 242.278 214.7383 0.1413033 15.371293 14.64507 15.27559 3800500 691.883930623603 -1910.04222228095 2060.3121992625 150.269976981552 32.2918363840889 0.140212539419957 3801000 708.635529020933 -1846.3771734854 2110.19559878597 263.818425300569 142.830069645 0.138583997658784 3801500 676.254738093219 -1735.60220895175 2013.77113274872 278.168923796965 256.301859834384 0.134090292608207 3802000 699.119105693023 -1692.10111012174 2081.85731514038 389.756205018642 180.340288659076 0.130444449820635 3802500 676.823076570733 -1758.4592752244 2015.46354768525 257.004272460848 98.581610380207 0.127156634099665 3803000 715.995921027044 -1677.36969718547 2132.11358931926 454.74389213379 181.903634170861 0.124177086816795 3803500 707.922916365017 -1644.83110590178 2108.07355998243 463.242454080647 185.684738404094 0.121236504384308 3804000 714.843104519995 -1666.86260109743 2128.68069861628 461.818097518842 143.541097063879 0.119725736873407 3804500 719.31987194924 -1739.82713952284 2142.01174756754 402.184608044699 214.726699645708 0.12097974824578 3805000 700.822192508698 -1703.28922904474 2086.92881685827 383.639587813528 182.979963464464 0.122322301372836 3805500 686.532282772596 -1664.75880653241 2044.37590580986 379.617099277448 197.932722869524 0.123506620759113 3806000 704.132250602308 -1732.04186147054 2096.78560463535 364.743743164812 160.547203987444 0.124314121507807 3806500 716.797495555203 -1641.99365628646 2134.50054138721 492.506885100753 223.064915380673 0.124276668019097 3807000 691.768073575635 -1588.99840919943 2059.96719675741 470.968787557983 170.005037672834 0.125732199372896 3807500 711.026112373725 -1701.15617334736 2117.31434779445 416.158174447089 89.6368493990963 0.128698407545366 3808000 684.031632558135 -1733.14389792398 2036.92939648235 303.785498558365 105.157827058483 0.131486232190639 3808500 705.766920446369 -1776.99287654435 2101.65337229466 324.660495750309 249.056078117386 0.136799976556201 3809000 677.919156305415 -1756.21652730156 2018.7274859685 262.510958666944 177.446123285859 0.14162545139676 3809500 696.703852638635 -1860.65828303336 2074.66510397314 214.006820939785 158.492148901585 0.143427261000982 SHAKE stats (type/ave/delta/count) on step 3810000 Bond: 1 0.957207 5.90074e-07 1000 Angle: 1 104.52 3.35849e-05 500 3810000 682.049645054912 -1809.49245638265 2031.02737614204 221.534919759386 144.713145051949 0.142683220960389 3810500 702.8133344756 -1829.43518710117 2092.8580976282 263.422910527026 91.7752288551469 0.143432417733115 3811000 702.953011297543 -1836.15661939429 2093.27403135272 257.117411958439 114.452893767278 0.146791826683627 3811500 702.086682732259 -1991.07661310339 2090.69425281962 99.6176397162317 290.284755167935 0.15024877238166 3812000 698.862888611946 -1897.39373369883 2081.09434442457 183.70061072574 126.874399784887 0.14877081405645 3812500 691.249248340593 -1912.97658075181 2058.42222380208 145.445643050266 195.75182010745 0.149187456675005 3813000 687.086425507527 -1861.28081720923 2046.02604824904 184.745231039809 120.666091141705 0.148453622294832 3813500 706.371656950264 -1900.68500734105 2103.45417433843 202.769166997379 105.794244369072 0.147867627401837 3814000 700.871115042096 -1764.65779340637 2087.07449980871 322.416706402346 195.951918288028 0.146357689985492 3814500 676.246544952173 -1745.93517575311 2013.74673497374 267.811559220631 81.1223617615075 0.142678745712801 3815000 686.443180978033 -1835.85381550989 2044.11057588068 208.256760370788 104.469460383488 0.140029558330646 3815500 747.407057418393 -1690.33471343952 2225.65058972548 535.315876285965 252.917892798621 0.136148851730452 3816000 704.234054622377 -1630.54654559724 2097.08875962306 466.542214025814 149.620168983324 0.131425490227496 3816500 708.147412074573 -1643.82591134586 2108.74206987058 464.916158524722 115.555097786647 0.128909424307852 3817000 724.66358035732 -1671.50447507656 2157.92439871488 486.419923638325 95.8191133760699 0.128560197917441 3817500 673.220790769039 -1687.82692006918 2004.7365556943 316.909635625125 283.410770520783 0.129678035774281 3818000 689.308413765566 -1767.58727902017 2052.64274985466 285.055470834487 153.030064508719 0.130306985391719 3818500 689.806723280913 -1689.19359816063 2054.1266305 364.933032339371 206.381732430556 0.131209782645178 3819000 683.704778026521 -1746.83268203005 2035.9560795009 289.12339747085 228.541887041864 0.134139108836575 3819500 697.408055117037 -1790.64853151752 2076.76209870417 286.113567186651 126.941714718324 0.136552389759504 SHAKE stats (type/ave/delta/count) on step 3820000 Bond: 1 0.957165 2.11805e-07 1000 Angle: 1 104.52 2.2743e-05 500 3820000 707.926706977397 -1804.60125870404 2108.08484777881 303.48358907477 247.677075046879 0.141731280957634 3820500 740.949582701793 -1865.42541530634 2206.42133269815 340.995917391811 195.170601037963 0.147287562003764 3821000 662.08993224218 -1862.62509233661 1971.59075970728 108.965667370667 71.1350334800524 0.150462429795394 3821500 709.195620774059 -1841.73819026139 2111.86345638548 270.125266124098 259.357256274588 0.152096891249844 3822000 703.584167433686 -1945.06415036204 2095.15350654991 150.089356187863 90.9712323056567 0.152151998306739 3822500 669.214542137661 -1771.04910011751 1992.80663137728 221.757531259766 139.861120733701 0.152271001428003 3823000 694.16290689149 -1831.06924041007 2067.09860143017 236.029361020099 144.066375158563 0.152443307379641 3823500 712.118121543082 -1792.90584535812 2120.56616462926 327.66031927114 155.225545226844 0.152079093108972 3824000 714.67761216308 -1823.71834499393 2128.18789063686 304.469545642932 148.496545555484 0.153614327842694 3824500 710.529666358917 -1920.97790258515 2115.8360163355 194.858113750347 242.937577248641 0.157778378552143 3825000 705.361930398313 -1873.82970708808 2100.44738108767 226.617673999594 225.962298386537 0.158470036117515 3825500 722.583740674293 -1971.50546508413 2151.73099129236 180.225526208224 15.3978262080732 0.158304420873726 3826000 696.39824354732 -1887.64518099411 2073.75505228503 186.109871290917 120.090809161351 0.157658167133495 3826500 684.345048605476 -1814.60662590904 2037.86269595239 223.256070043347 156.727421723355 0.157257451487316 3827000 705.046087778375 -1837.76672539481 2099.5068556988 261.740130303991 174.465107609309 0.159159978704374 3827500 696.962248966488 -1743.99602711533 2075.43456411372 331.438536998387 123.291961480473 0.160436684214589 3828000 691.085371543126 -1802.14126042735 2057.93422668283 255.792966255481 160.22566883585 0.162330092933366 3828500 713.035642119174 -1787.73146727369 2123.298384229 335.56691695531 161.746683911564 0.160175223039997 3829000 707.679181600766 -1710.92423967589 2107.34775947465 396.423519798761 133.985957395 0.155185258241106 3829500 728.60663619301 -1604.29150300162 2169.66614567716 565.374642675541 207.759519974792 0.151782644736999 SHAKE stats (type/ave/delta/count) on step 3830000 Bond: 1 0.957209 1.66876e-07 1000 Angle: 1 104.52 1.13845e-05 500 3830000 700.84561536771 -1807.98226349189 2086.99856613272 279.016302640828 133.102334173582 0.149976162280914 3830500 684.644041532532 -1792.72560617338 2038.75304583312 246.027439659738 102.390124833631 0.147369868796036 3831000 711.298894513065 -1873.84311128828 2118.12664642511 244.283535136839 163.249483584961 0.14452496103068 3831500 714.249048004647 -1708.01601261635 2126.91169975469 418.895687138342 103.534604140099 0.137616525750561 3832000 711.529151249299 -1657.36988447115 2118.81231166697 461.442427195814 178.893158212566 0.131557664516979 3832500 678.848289652561 -1620.32899393045 2021.49428641744 401.165292486992 233.249809067832 0.128629530690142 3833000 724.816811796505 -1678.93997674764 2158.38069577497 479.440719027325 229.247112964559 0.12801354901132 3833500 714.389283401742 -1622.63444155378 2127.32929682063 504.694855266851 198.342361282152 0.127150834922549 3834000 708.210281432972 -1719.16481757922 2108.92928408432 389.764466505101 146.380226038559 0.128602799343478 3834500 711.306765032242 -1762.23914192057 2118.15008348726 355.910941566681 179.526882804502 0.13175297757284 3835000 700.240370503691 -1754.25239125143 2085.19625027931 330.943859027884 178.035141375286 0.134838364318485 3835500 717.561893272365 -1751.86995565456 2136.77678726033 384.906831605767 243.192101243846 0.138399645065029 3836000 713.115949519024 -1749.23025937408 2123.53752595246 374.307266578375 202.250951893844 0.145693029008605 3836500 694.784764633492 -1782.9612630597 2068.95038759739 285.989124537688 62.1415450567371 0.15328517166298 3837000 707.212277733655 -1940.71162446893 2105.95739948692 165.245775017987 65.8265891656357 0.157406636758657 3837500 702.782971132561 -1921.14200273833 2092.76768077748 171.625678039148 187.746629734173 0.160214470542295 3838000 718.822391446189 -1962.45065342223 2140.53033557925 178.079682157014 244.042757634446 0.161940855984063 3838500 723.562133931327 -1939.99795120417 2154.64447934132 214.646528137154 123.542964280908 0.160190823852172 3839000 730.754252169284 -1921.5201127927 2176.06137932749 254.541266534791 198.494935737926 0.157593030760085 3839500 730.18022935841 -1852.24104785747 2174.35203741687 322.110989559395 244.993286809698 0.155572609932699 SHAKE stats (type/ave/delta/count) on step 3840000 Bond: 1 0.957214 2.38697e-07 1000 Angle: 1 104.52 1.99975e-05 500 3840000 730.06916083551 -1886.59433757462 2174.02129432174 287.42695674712 212.562528212755 0.153711923947296 3840500 698.741228267132 -1876.16611719262 2080.73206069244 204.56594349982 117.736578048561 0.150062010288544 3841000 707.010299974061 -1920.69915521799 2105.35594420858 184.656788990589 204.134445203434 0.146908869817772 3841500 714.182210466441 -1952.24292486542 2126.71266897909 174.469744113669 19.0841616012605 0.141177311137144 3842000 728.304346251433 -1790.01648720446 2168.76597785019 378.749490645732 197.180567575318 0.136848022789597 3842500 720.871992671185 -1875.42287086602 2146.63369803728 271.210827171254 90.5272550673278 0.133995046635928 3843000 728.591421366576 -1893.0960872111 2169.62083852212 276.524751311019 209.979145769643 0.132227981580367 3843500 690.241298649495 -1812.68073068325 2055.42072173953 242.739991056278 64.4418634330725 0.131366548248509 3844000 694.814463530464 -1744.6417680774 2069.03882584119 324.397057763785 156.1018613534 0.133140495008369 3844500 685.894866031948 -1712.85983203042 2042.47778760152 329.617955571107 120.71728397843 0.136191446198312 3845000 707.865740628745 -1844.93803671443 2107.90330040314 262.965263688705 158.654674068133 0.142381909220182 3845500 695.991742237008 -1895.47120699057 2072.5445607971 177.073353806531 208.710403466588 0.150769565352137 3846000 675.756756388893 -1871.74328331902 2012.28822826861 140.544944949596 98.7608499419943 0.153563334364746 3846500 733.931757998772 -1826.3426036099 2185.52344909665 359.180845486753 106.334493102785 0.15480798374026 3847000 705.869645713287 -1858.45559926811 2101.95927059817 243.503671330068 212.745599855443 0.155881788373732 3847500 716.421432908649 -1902.68665193803 2133.38069104225 230.694039104225 204.477639997844 0.155230233308599 3848000 706.013692044264 -1907.45118582673 2102.38821597446 194.937030147734 142.929406607236 0.15537599981538 3848500 716.51197189333 -1878.72513459316 2133.65030067819 254.925166085032 257.060748279593 0.155468633162447 3849000 757.751472213197 -1915.23242327801 2256.45449057162 341.222067293608 200.797097931806 0.152995502453225 3849500 724.944093165999 -1924.87004709876 2158.75971795875 233.889670859989 268.321028671783 0.147898002238675 SHAKE stats (type/ave/delta/count) on step 3850000 Bond: 1 0.957217 2.40916e-07 1000 Angle: 1 104.52 2.68517e-05 500 3850000 702.712856873122 -1818.83614974594 2092.55889248558 273.722742739642 158.364698294663 0.141573996429599 3850500 698.758838253856 -1903.44835577589 2080.78450022583 177.336144449939 74.5661976754071 0.138405408843255 3851000 657.53285693322 -1826.51878323439 1958.0205676036 131.501784369214 199.321534945047 0.134725460662436 3851500 700.525257499714 -1774.2414130446 2086.04459510615 311.803182061554 143.238502137487 0.132381518913335 3852000 701.441801491009 -1815.3660711767 2088.77390660313 273.407835426429 56.5379984232803 0.131982012372895 3852500 667.090915024977 -1818.4386727882 1986.48283246638 168.044159678175 120.094067360939 0.133661885402554 3853000 684.223130630388 -1891.1019688196 2037.4996450413 146.397676221696 118.481618444678 0.137082459449231 3853500 683.244484898722 -1771.04754667474 2034.58540516599 263.537858491254 196.663392229056 0.142188111564592 3854000 688.910021886384 -1789.1535695941 2051.45640686787 262.302837273771 138.378669869659 0.149905473121615 3854500 701.631495504338 -1743.61910927557 2089.33878298266 345.719673707096 215.440246786689 0.153392789543146 3855000 692.711988497865 -1756.63677401343 2062.77801421285 306.14124019942 96.8163402928652 0.153533861564984 3855500 695.388726598594 -1752.15165346104 2070.74888319689 318.597229735848 117.1858723917 0.153637933003934 3856000 679.310260041201 -1865.45848778936 2022.86995534873 157.411467559362 21.4092194965409 0.154242844604612 3856500 702.42739003915 -1952.17084912294 2091.70882100034 139.537971877407 121.429209719715 0.15581593120236 3857000 693.739922088706 -1885.75124100594 2065.83902491638 180.087783910441 196.358440178554 0.15504939734559 3857500 668.427331556447 -1895.26927630444 1990.46245269054 95.1931763861023 295.376994171758 0.153559695711701 3858000 684.012333194492 -1846.05677836834 2036.87192627298 190.815147904638 105.951932478454 0.147804242746085 3858500 723.019861296936 -1848.98025652415 2153.02968403461 304.049427510461 156.88196769192 0.142111528253437 3859000 723.126957667874 -1891.45569085626 2153.34859873948 261.892907883223 272.53573158283 0.139756599394733 3859500 723.317168176367 -1851.29056839216 2153.91501315342 302.624444761262 208.60279710592 0.138051754131239 SHAKE stats (type/ave/delta/count) on step 3860000 Bond: 1 0.957204 2.30312e-07 1000 Angle: 1 104.52 2.79391e-05 500 3860000 687.580723108592 -1946.43063406071 2047.49798209873 101.067348038016 243.762425897789 0.136949371150775 3860500 698.053510449796 -1987.17190314557 2078.68415446715 91.5122513215733 186.620205850855 0.135909637736646 3861000 716.022318984046 -1891.89976081865 2132.1921979275 240.292437108852 146.043886321459 0.135285969471523 3861500 668.298636129687 -1820.93293828215 1990.07921968569 169.146281403534 162.190857566137 0.135300108671594 3862000 698.421257187531 -1768.38393450088 2079.77924145567 311.395306954787 105.357022345013 0.133443906613284 3862500 711.179460974898 -1809.18458678304 2117.77099374293 308.586406959889 148.162645332019 0.132645799174711 3863000 695.285132319552 -1766.09455655611 2070.44039712367 304.345840567553 197.735169184467 0.131230311159513 3863500 719.574097916573 -1815.96681573414 2142.76878908661 326.801973352477 162.424290683544 0.128502060745982 3864000 709.949543810887 -1812.9211542519 2114.10851044922 301.187356197327 183.472100190372 0.126384905836321 3864500 703.599329483852 -1780.59345551682 2095.19865654623 314.605201029407 86.6896731050141 0.126006673474516 3865000 695.712067880384 -1762.56687880329 2071.71173832029 309.144859516993 157.977194834545 0.126436193910608 3865500 686.823867065449 -1778.58709746262 2045.24419404302 266.657096580409 96.5051463347708 0.124782801460664 3866000 697.966192104126 -1740.69956265725 2078.42413534423 337.72457268698 207.209816364745 0.123383563386174 3866500 690.834072181202 -1684.68225529442 2057.18590009491 372.50364480049 169.417521142036 0.119947728226748 3867000 681.421081493912 -1623.99780536728 2029.15562119092 405.15781582364 176.573622926106 0.115659287231249 3867500 713.572673037605 -1652.73431887577 2124.89757060066 472.163251724887 44.7831692530011 0.113550383282862 3868000 704.869701863005 -1644.62648081221 2098.9816085625 454.355127750282 138.503261451001 0.114401679141244 3868500 691.382900865866 -1779.45906016404 2058.82021819983 279.361158035791 118.612382742053 0.116427918364668 3869000 694.121213488944 -1920.95642947756 2066.97444559695 146.01801611939 146.126252321425 0.119195666890561 3869500 692.610104153373 -1744.93196838294 2062.47462003273 317.542651649791 222.008668074984 0.12318923600815 SHAKE stats (type/ave/delta/count) on step 3870000 Bond: 1 0.957193 4.48439e-07 1000 Angle: 1 104.52 5.5451e-05 500 3870000 697.087219524039 -1766.2560629862 2075.80670509413 309.550642107928 195.110439652374 0.125786302959903 3870500 715.152166976307 -1826.39691528286 2129.60103383565 303.204118552786 150.042128701629 0.126579316288206 3871000 692.772940354625 -1698.16309021457 2062.95951843414 364.79642821957 122.64796325045 0.127606130137995 3871500 710.844641827556 -1762.22313308455 2116.77395949588 354.550826411328 201.247728997676 0.129867183061941 3872000 666.967600836556 -1813.11249347909 1986.1156238704 173.00313039131 167.773519758754 0.130974258825624 3872500 674.095882855454 -1796.93504281802 2007.34243049688 210.407387678861 66.1431149725968 0.131742436337946 3873000 707.410831656218 -1882.37788858439 2106.54865916323 224.170770578846 90.1832458681774 0.133767594971842 3873500 673.856896390206 -1757.57761150858 2006.63076961271 249.05315810413 160.774958665384 0.138238559946155 3874000 716.626639854059 -1897.7452907999 2133.99176228453 236.246471484638 169.994197941298 0.147111206800047 3874500 714.685148921509 -1853.82301821099 2128.21033381649 274.387315605497 213.184860135078 0.150443346040509 3875000 738.494972068006 -1915.68008480702 2199.11192138017 283.431836573146 130.216852505471 0.152224019175481 3875500 706.682408605839 -1906.4393739256 2104.37953970476 197.940165779156 127.758365942072 0.153391442624522 3876000 703.79432810879 -1896.50725361906 2095.77932915332 199.272075534254 123.347871455105 0.153099699404863 3876500 678.443272788771 -1890.43614150678 2020.28821535778 129.852073850999 115.334831055867 0.153970633015555 3877000 701.806281531358 -1897.52645367835 2089.85926592466 192.332812246308 109.861224060103 0.155727921461028 3877500 707.722384405855 -1926.26976984584 2107.47641005089 181.206640205052 201.170203423235 0.156036661340041 3878000 702.718816947116 -1908.56437436953 2092.57664056819 184.012266198669 245.724887930624 0.15065875781713 3878500 748.24226984586 -1882.99583724276 2228.13770971356 345.141872470795 14.9740446848439 0.145835135395003 3879000 714.13736586276 -1933.75932279279 2126.579129407 192.819806614203 93.6831202512302 0.146007774846243 3879500 703.525566603625 -1867.60793160308 2094.97900328466 227.371071681584 141.63429083519 0.146251875987407 SHAKE stats (type/ave/delta/count) on step 3880000 Bond: 1 0.957215 1.96049e-07 1000 Angle: 1 104.52 1.57475e-05 500 3880000 725.038659946089 -1967.56756962725 2159.04132168163 191.473752054375 124.765594274814 0.144870037292089 3880500 694.913861901944 -1891.60255781577 2069.33481721818 177.732259402414 114.134483085118 0.14066536469292 3881000 693.345147903577 -1874.93139444574 2064.66345480473 189.732060358991 210.508994374922 0.136461874929208 3881500 643.644072255744 -1791.25940009135 1916.66213848364 125.402738392292 170.104654373747 0.133332657662375 3882000 700.721088282492 -1821.19786553684 2086.62774573719 265.429880200354 208.865963927389 0.133394250707998 3882500 698.220592190431 -1816.98223566749 2079.18169535987 262.199459692378 77.4511149751966 0.133118136781202 3883000 699.310170620509 -1792.70492037191 2082.42627386818 289.721353496262 100.503967399264 0.133334839138036 3883500 702.100255512625 -1754.33016324954 2090.73467024186 336.404506992319 179.161385798902 0.134336101716093 3884000 706.56093015286 -1819.25954340488 2104.01779761546 284.758254210577 233.013585201019 0.139157370966808 3884500 691.686831753597 -1792.5502053052 2059.72527248424 267.175067179032 114.816337356559 0.143493476412802 3885000 707.410361230985 -1961.69817514203 2106.54725831722 144.849083175188 127.29396296337 0.145607385129237 3885500 708.260572786603 -1939.72940959901 2109.07904314768 169.349633548667 181.509807308351 0.14628844311625 3886000 710.751602121121 -1976.65360400674 2116.49690313758 139.843299130846 248.10127439383 0.148694102141036 3886500 703.701677028432 -2009.55363575828 2095.50343005712 85.9497942988405 211.6918811195 0.153512347651267 3887000 732.838218006066 -2064.82463824088 2182.26707373132 117.442435490432 144.743056487886 0.161950921771105 3887500 703.442583014691 -2097.45312600733 2094.7318923271 -2.72123368022631 138.347243828724 0.166732388258676 3888000 689.134017318836 -2022.15775476309 2052.12342701624 29.965672253144 173.895322815182 0.169777379581053 3888500 707.234465192031 -2069.97617229617 2106.02346994923 36.04729765306 76.3260279599158 0.1718148741294 3889000 677.133397232698 -2070.48443796341 2016.38762962621 -54.0968083372036 114.888645679789 0.173544836376466 3889500 682.950188510998 -2012.06631801069 2033.70904077741 21.6427227667216 240.646191704158 0.174735292524835 SHAKE stats (type/ave/delta/count) on step 3890000 Bond: 1 0.957195 9.83728e-07 1000 Angle: 1 104.52 0.00010912 500 3890000 710.769779544487 -1951.26833778693 2116.55103240039 165.282694613462 148.524552322685 0.174963074640335 3890500 718.311149431254 -1796.95381288527 2139.00794415848 342.054131273217 305.796257957857 0.177176597149554 3891000 690.996069851314 -1993.8300451142 2057.66830149377 63.8382563795758 363.896669630917 0.183513717716891 3891500 717.827096608662 -2108.48776108473 2137.56651750969 29.0787564249613 264.431478704075 0.189642995814088 3892000 723.237456629497 -2105.94904140634 2153.67764577838 47.7286043720446 99.6402354076806 0.192562467616418 3892500 701.002491633103 -2105.49062940983 2087.46571686286 -18.0249125469654 103.295607609649 0.194051438275281 3893000 699.545661808091 -2251.35802448824 2083.12752641231 -168.230498075932 69.7366585619358 0.197446158040324 3893500 703.219314095094 -2231.68813103325 2094.06703560995 -137.621095423292 71.517852179551 0.20008622422256 3894000 674.709678299676 -2120.96856566584 2009.17020851803 -111.798357147807 92.6147905298081 0.201844380641727 3894500 675.579928089207 -2161.09836553932 2011.76166378736 -149.336701751962 298.603580150556 0.205117303476212 3895000 689.280963790146 -2183.79697800796 2052.56100851521 -131.235969492745 96.9378183472367 0.204568865478404 3895500 682.719674117819 -2196.99220774984 2033.02260827718 -163.969599472665 139.885039540076 0.204925450871104 3896000 679.477316788709 -2144.59081165118 2023.36742181619 -121.223389834992 401.147030734401 0.206746768687555 3896500 677.471749576001 -2173.97271354739 2017.3951851275 -156.577528419894 89.044196492176 0.205706858472386 3897000 680.50333271355 -2136.55766887227 2026.42272203783 -110.134946834441 152.88778004375 0.208072702252247 3897500 671.489912931069 -2235.53605352074 1999.58229705762 -235.953756463127 283.083150364429 0.214062940716703 3898000 695.263995409363 -2106.14144643627 2070.37745501446 -35.7639914218034 252.301918772365 0.216182451633826 3898500 717.384787215802 -2114.12153421195 2136.24939566652 22.1278614545708 -92.8460909224953 0.218202418449898 3899000 731.34871838973 -2235.21886903386 2177.8315982209 -57.3872708129616 208.240627808879 0.223531721337196 3899500 719.940889779306 -2220.17123061926 2143.86103262044 -76.3101979988201 368.365522758389 0.230725387749188 SHAKE stats (type/ave/delta/count) on step 3900000 Bond: 1 0.957189 5.48388e-08 1000 Angle: 1 104.52 3.06349e-06 500 3900000 701.663291202734 -2459.91091529591 2089.43346514305 -370.477450152855 162.719997364767 0.23866924879438 3900000 701.66329 -2459.9109 2089.4335 -370.47745 162.72 0.23866925 15.311771 14.701969 15.23141 3900500 693.500515314108 -2530.37837225696 2065.12611242274 -465.252259834213 94.1540462886282 0.241991836860157 3901000 700.982492756024 -2363.01670022401 2087.40616362193 -275.610536602079 69.3060432163809 0.243791051067603 3901500 720.469244205273 -2299.37012699671 2145.43438187914 -153.935745117568 48.7701493261633 0.243638647513622 3902000 709.257328381422 -2330.0586889339 2112.04721110302 -218.011477830886 215.183798837732 0.242105063782405 3902500 694.846610225916 -2384.9464320535 2069.13455321087 -315.811878842623 124.594924631779 0.236624981244265 3903000 686.093793376055 -2242.96475640383 2043.07015926343 -199.894597140402 221.028540178148 0.229002824775425 3903500 697.593929493073 -2400.41300227246 2077.31560085609 -323.097401416373 502.292054331526 0.222367714253108 3904000 710.735842786007 -2219.66721941288 2116.44997452868 -103.217244884206 169.767533315363 0.215773726834596 3904500 702.368374639831 -2283.1096313378 2091.53308321864 -191.576548119157 160.173571142419 0.211993540949856 3905000 679.745962302942 -2084.06869565041 2024.16740228365 -59.901293366763 -3.17851714708284 0.207792719701252 3905500 703.485446842087 -2211.33590142534 2094.85953348566 -116.47636793968 308.270726462937 0.207548445517802 3906000 697.445115102729 -2164.26023664486 2076.8724570132 -87.3877796316633 148.566916222157 0.207012796190989 3906500 695.241373108313 -2270.72724840608 2070.31008966492 -200.417158741159 -23.078357764792 0.207885876890181 3907000 696.126420809908 -2271.05884803739 2072.94561058948 -198.11323744791 286.978233572182 0.206305638049636 3907500 673.527142377823 -2237.1508746297 2005.64881847265 -231.502056157049 97.5728676405463 0.202808164382296 3908000 703.048437530398 -2262.38596621859 2093.55819437918 -168.827771839414 50.3530632172172 0.199838628595079 3908500 675.119199834434 -2212.10336681479 2010.38969371862 -201.71367309617 110.18487359864 0.198378753103078 3909000 712.038070396532 -2198.53461614187 2120.32778598437 -78.2068301575009 162.259075828874 0.197077175659644 3909500 693.387859522968 -2111.17086743747 2064.79064271384 -46.3802247236308 110.393841975159 0.194988001985213 SHAKE stats (type/ave/delta/count) on step 3910000 Bond: 1 0.957195 3.73214e-07 1000 Angle: 1 104.52 4.1237e-05 500 3910000 702.818184241295 -2169.46937010845 2092.87253940229 -76.5968307061521 189.825147257478 0.194617988898244 3910500 716.994602665532 -2249.546584563 2135.08749270375 -114.459091859242 152.6689174332 0.193779604812769 3911000 684.036695539003 -2103.42841297501 2036.94447317482 -66.4839398001886 304.170158767501 0.188694887346806 3911500 709.636876619313 -2070.48744068357 2113.17744094378 42.6900002602138 286.289922268516 0.180775462960463 3912000 709.04849353306 -1963.25220638391 2111.42533658524 148.173130201337 116.506309512728 0.174900322193103 3912500 694.573374472249 -1958.11681983279 2068.3209037942 110.204083961418 193.898478289695 0.169610266951716 3913000 672.78480859362 -1976.65838637243 2003.43827522424 26.7798888518143 105.674948451695 0.165164527362648 3913500 703.794476597292 -2040.85238569497 2095.77977132672 54.9273856317545 49.4673765089654 0.164932135606222 3914000 722.219851422273 -2089.55335253669 2150.64739123759 61.0940387008959 200.698639962199 0.166627912435772 3914500 731.76666404248 -2022.98352645458 2179.07616900636 156.092642551781 216.611637380914 0.168580390920333 3915000 699.525689709776 -2119.33240019844 2083.06805291396 -36.2643472844752 130.485230588482 0.169835966953656 3915500 695.106055915069 -2128.74165049102 2069.90713817021 -58.834512320811 14.1749060348055 0.175228792205505 3916000 700.740343668865 -2151.83686426008 2086.68508498976 -65.1517792703194 310.529943535561 0.18578141119356 3916500 730.372224175339 -2258.47805734044 2174.92376519664 -83.5542921438009 44.4565365150373 0.190953621130236 3917000 702.337748005993 -2239.9757322181 2091.44188233288 -148.533849885214 73.4505443709866 0.195855540406609 3917500 711.851992768557 -2303.53930067589 2119.77367858288 -183.765622093005 221.931776840875 0.200755320333619 3918000 683.606878544071 -2410.16650015545 2035.66455155948 -374.501948595967 186.244300982962 0.206939490632655 3918500 702.805505326211 -2324.71713904758 2092.83478375823 -231.882355289352 1.4835226993045 0.208492765329131 3919000 705.568217022077 -2271.43310759037 2101.06166742773 -170.37144016264 424.6986151632 0.209226743749539 3919500 728.081219700792 -2282.17311523677 2168.10154508348 -114.071570153294 416.717906539265 0.212005954192608 SHAKE stats (type/ave/delta/count) on step 3920000 Bond: 1 0.957185 2.25342e-07 1000 Angle: 1 104.52 1.83384e-05 500 3920000 731.872182404969 -2316.83753107947 2179.39038467154 -137.447146407937 184.130376920477 0.21536155319067 3920500 701.774129526235 -2253.92059091828 2089.76352274368 -164.157068174597 426.649555557025 0.220239609904537 3921000 726.492806887369 -2398.82064367561 2163.37152296256 -235.449120713052 291.660321355515 0.228011613086724 3921500 717.815757558985 -2405.02129568718 2137.53275175601 -267.48854393117 500.518415580839 0.237623374286093 3922000 717.804749818442 -2367.88929568302 2137.49997258435 -230.389323098665 136.392482358671 0.243835377759129 3922500 708.360413174103 -2365.22143402469 2109.37635077291 -255.845083251781 123.377898030873 0.249354295041872 3923000 691.687740427368 -2419.41961006416 2059.72797835956 -359.691631704595 407.828479282028 0.255127290839178 3923500 719.979305296548 -2408.93642519945 2143.97542747095 -264.960997728499 332.103146542727 0.25858320100181 3924000 695.429721373504 -2516.94676440793 2070.8709586363 -446.075805771632 163.635594523085 0.261279334090367 3924500 699.625235370649 -2528.48537114227 2083.36448289362 -445.120888248648 122.784718987928 0.261735195851608 3925000 706.772010114238 -2515.93406996567 2104.64635769641 -411.287712269254 -106.029702065692 0.261168256074135 3925500 699.11641383976 -2520.84875962187 2081.84929926102 -438.999460360848 33.5724579554795 0.259118867728356 3926000 686.189445267093 -2496.33664934541 2043.35499426142 -452.981655083988 372.122332214268 0.254594680865496 3926500 693.253945238723 -2379.41362674245 2064.39186884257 -315.021757899882 333.609166391434 0.251021036065436 3927000 710.952187377724 -2391.84212850218 2117.0942117798 -274.747916722386 164.283578867863 0.249359051908929 3927500 692.820523243878 -2431.49286251887 2063.10121215308 -368.391650365792 565.718869485327 0.249111111117039 3928000 734.89721715893 -2503.11184020618 2188.39842161375 -314.71341859243 -22.3476993652886 0.245741748877006 3928500 684.372090932815 -2413.44687441576 2037.94322338546 -375.503651030299 325.304352933929 0.246380898218161 3929000 688.043446410364 -2439.56768715711 2048.87589307675 -390.691794080359 358.644092456235 0.245123760303828 3929500 697.124313405388 -2450.44690175465 2075.91716433863 -374.529737416019 311.611987719453 0.240847504713301 SHAKE stats (type/ave/delta/count) on step 3930000 Bond: 1 0.95723 2.62694e-07 1000 Angle: 1 104.52 2.97873e-05 500 3930000 684.473689235276 -2384.806149383 2038.24576578126 -346.56038360174 259.297495362787 0.232004127610284 3930500 697.561774924045 -2277.76866471713 2077.21985004024 -200.548814676888 9.32861174230613 0.222390086218629 3931000 691.517252111815 -2217.87145066979 2059.22029326844 -158.651157401355 21.2552144597398 0.218531138367614 3931500 684.170639510278 -2163.92103228057 2037.343335449 -126.577696831577 262.497618596051 0.220081709055812 3932000 686.384067679649 -2180.74325788443 2043.93454657228 -136.808711312153 215.149670383541 0.221500443162089 3932500 690.651652263291 -2198.67819692424 2056.64268472941 -142.03551219483 -91.721294422143 0.220746505240247 3933000 667.497548075924 -2204.11562030658 1987.69371625542 -216.421904051166 89.4054010324532 0.218699671777494 3933500 709.375531486138 -2237.90688989491 2112.39919976449 -125.507690130418 98.335759378405 0.21918125353078 3934000 712.089059393483 -2198.23173603105 2120.47962251041 -77.7521135206412 168.599532437405 0.222824722982269 3934500 715.897035661336 -2403.81469857459 2131.81912558585 -271.995572988739 -16.4320429811087 0.232909200149966 3935000 683.734873259826 -2424.06143004333 2036.04569796662 -388.015732076714 245.36077438287 0.242082849041491 3935500 697.151626457283 -2466.89176498407 2075.9984979432 -390.893267040877 295.980906010196 0.248442481627697 3936000 706.408502925651 -2437.5437064974 2103.56389536131 -333.979811136088 35.6166726713551 0.247667794087257 3936500 673.524894557303 -2409.72849798797 2005.64212484698 -404.086373140993 -68.6898771945857 0.246102015202505 3937000 703.976905045194 -2491.97227363387 2096.32301209308 -395.649261540791 13.2468236317231 0.250409182919105 3937500 705.225474340161 -2537.70553434265 2100.04103824774 -437.664496094914 129.046090375009 0.259485419401367 3938000 709.112373412403 -2644.92598662083 2111.6155599578 -533.310426663033 241.209270686061 0.265741867406875 3938500 683.662134548961 -2551.63787404217 2035.82909450653 -515.808779535644 -21.8822796644296 0.265298995875071 3939000 671.841285691495 -2648.75962938136 2000.62862513774 -648.131004243626 147.105273845253 0.267488866679892 3939500 697.457401033809 -2604.00165835649 2076.90904241801 -527.092615938476 203.201993238618 0.268731078773693 SHAKE stats (type/ave/delta/count) on step 3940000 Bond: 1 0.957195 2.60392e-07 1000 Angle: 1 104.52 2.25056e-05 500 3940000 695.225255345853 -2538.33061991989 2070.26209372059 -468.068526199307 235.219102686476 0.267975931817972 3940500 693.236924353056 -2559.36214042767 2064.34118355153 -495.020956876136 180.94851017602 0.268507702807554 3941000 689.928448451996 -2630.25744708039 2054.48910727369 -575.768339806698 42.0594885989977 0.268654741722573 3941500 731.728779957056 -2705.58872029003 2178.96335666906 -526.625363620967 158.171147402437 0.267779398491343 3942000 684.434109051648 -2638.48165783563 2038.12790275312 -600.353755082508 196.861353699156 0.264666599527002 3942500 677.014645182437 -2651.19870657323 2016.03400629864 -635.164700274596 11.4224246211083 0.258671345697062 3943000 741.71717757544 -2549.64797077223 2208.70709915733 -340.940871614901 108.240207290457 0.250223103384299 3943500 718.074234107976 -2468.24528865879 2138.30245078143 -329.942837877361 262.599399565314 0.244539460578703 3944000 708.378810522878 -2416.68242167104 2109.43113493603 -307.25128673501 258.30618953278 0.24394499513527 3944500 706.904821279052 -2615.94261834955 2105.04184666639 -510.900771683157 78.3639832614644 0.243552100398971 3945000 694.219055685962 -2474.87596052755 2067.26580295213 -407.610157575414 5.99013140215102 0.237325837481132 3945500 722.020923119127 -2435.83594383847 2150.05501671983 -285.780927118639 132.424184670858 0.228407912987215 3946000 734.732118086125 -2532.33607947421 2187.90678476726 -344.429294706953 102.402402064911 0.223730442617841 3946500 743.833142061149 -2417.70685095288 2215.00808007357 -202.698770879305 196.599890261308 0.22225820939178 3947000 711.735690673124 -2408.26000877147 2119.42735080244 -288.832657969037 200.906965457365 0.22216207057209 3947500 721.567172131085 -2448.23949746889 2148.70382375998 -299.535673708908 133.60659591006 0.226212045317654 3948000 712.845526146622 -2571.66797946257 2122.73225132695 -448.935728135613 286.075601509934 0.232848383100815 3948500 715.230455753589 -2504.47816737589 2129.8341644458 -374.644002930089 418.523144957451 0.24106582301441 3949000 713.93827881911 -2559.29725432858 2125.98628218712 -433.31097214146 303.446342082998 0.24314802883613 3949500 703.414640520268 -2572.43016412928 2094.64868435017 -477.781479779106 28.4473925706219 0.244321275391738 SHAKE stats (type/ave/delta/count) on step 3950000 Bond: 1 0.957184 2.10339e-07 1000 Angle: 1 104.52 2.74214e-05 500 3950000 708.110662796761 -2602.10810258959 2108.63263679657 -493.475465793021 481.982959732265 0.251975698583277 3950500 733.416195326739 -2587.80839052192 2183.98819149685 -403.820199025072 286.954826882459 0.253526615038746 3951000 692.156360734413 -2728.50614642241 2061.12344961232 -667.38269681009 -41.1661272448124 0.253517410592411 3951500 679.667456724654 -2613.795562687 2023.93362607713 -589.86193660987 52.2203430539896 0.258955967473204 3952000 701.46562380481 -2661.14096683848 2088.84484538573 -572.29612145275 92.4248451752727 0.275676535855219 3952500 700.904237866159 -2691.17044781334 2087.17313392272 -603.997313890622 294.336986278812 0.281861857191139 3953000 715.510750100932 -2696.17881832263 2130.66883314911 -565.509985173517 36.6523378101289 0.283507801898236 3953500 683.299740052705 -2652.8690681246 2034.74994557918 -618.119122545421 217.607141460673 0.283992989079741 3954000 683.053022251295 -2655.9992731302 2034.01526209613 -621.984011034079 253.242516486777 0.279698729438319 3954500 677.021097779165 -2676.66580110785 2016.05322102984 -660.61258007801 30.512072835618 0.274001695773087 3955000 700.248671844144 -2654.15462377274 2085.22097025364 -568.933653519093 48.2367190710433 0.265537424984882 3955500 708.35800404871 -2497.67679410909 2109.36917680887 -388.307617300219 305.72073990206 0.254683691193808 3956000 709.351714422357 -2404.05977690711 2112.32827661556 -291.731500291553 314.904388897882 0.247644901519871 3956500 699.500697682682 -2551.84555365959 2082.99363092491 -468.851922734679 288.648834174127 0.249011297239045 3957000 674.905077022876 -2516.49129014013 2009.75207254943 -506.739217590706 473.806117979082 0.251754903716516 3957500 688.863742395027 -2546.44946354401 2051.3185944453 -495.130869098716 -105.445212205272 0.247582479049366 3958000 671.19677593113 -2521.16422848915 1998.70938512789 -522.454843361264 60.8570327707013 0.240696399857584 3958500 674.111155833262 -2567.50213334375 2007.38791081678 -560.114222526968 255.360579656848 0.238892204278497 3959000 717.023478701058 -2394.08001738624 2135.17348060668 -258.906536779569 275.317455093461 0.235160108923641 3959500 693.122034997513 -2377.9245400004 2063.99906266924 -313.92547733116 226.508080485258 0.232682085087265 SHAKE stats (type/ave/delta/count) on step 3960000 Bond: 1 0.957213 2.2588e-07 1000 Angle: 1 104.52 1.49841e-05 500 3960000 690.932205850908 -2340.0542492019 2057.47812540599 -282.576123795914 254.754951901588 0.228280483052933 3960500 695.234488306843 -2393.48544643432 2070.28958790179 -323.195858532521 210.63634465796 0.224627862386163 3961000 677.495417933542 -2317.64135429417 2017.46566545465 -300.175688839526 190.30146235401 0.213667298939734 3961500 685.252439219817 -2315.46531190188 2040.56475025583 -274.900561646054 0.704349745105406 0.204955051206994 3962000 712.708229624336 -2284.87336171086 2122.32340572835 -162.549955982512 -150.877036259209 0.202283809959016 3962500 679.265674053122 -2256.08617475976 2022.73718588973 -233.348988870028 230.922653740071 0.203123785905611 3963000 700.760523577133 -2233.70909017219 2086.74517731066 -146.963912861532 119.089781620419 0.200794382550356 3963500 680.769631903578 -2128.36101933049 2027.21571555247 -101.14530377802 148.158952622415 0.197010622505625 3964000 712.161299019231 -2217.5193311378 2120.69473978024 -96.8245913575602 34.6236533198656 0.193499930646842 3964500 683.481784996753 -2110.97252125888 2035.29204433655 -75.6804769223329 110.275020188414 0.190563712679483 3965000 725.286377944759 -2212.31671528143 2159.77898358133 -52.537731700098 208.703063932715 0.18986544884528 3965500 715.390946998993 -2157.26639719991 2130.31207996912 -26.9543172307926 251.792303223997 0.189304183692197 3966000 707.773372412715 -2102.76216461109 2107.6282436286 4.86607901750995 61.274929635221 0.185920808358374 3966500 706.018956491845 -2193.26242842108 2102.4038926004 -90.8585358206806 125.060724133724 0.18053740892957 3967000 721.609031054166 -2044.42119155729 2148.82847248508 104.407280927795 218.292335691629 0.174769633111333 3967500 712.251493290971 -1957.61661600552 2120.9633229199 163.346706914382 99.9046208556845 0.170854428608054 3968000 723.908115621732 -1933.97008121294 2155.6747537355 221.704672522552 243.527006327195 0.169143689508315 3968500 689.206144557707 -1932.97379537736 2052.33820961715 119.364414239789 417.339139928953 0.167963532530352 3969000 731.067559213813 -2015.01991766456 2176.99435420577 161.974436541209 34.8324480636024 0.164391973869778 3969500 716.827039904758 -2044.29740818349 2134.58851941519 90.291111231702 172.70673113349 0.161160130124296 SHAKE stats (type/ave/delta/count) on step 3970000 Bond: 1 0.957229 1.98133e-07 1000 Angle: 1 104.52 1.29515e-05 500 3970000 731.799563237038 -1924.97661104258 2179.17413718989 254.197526147307 324.425205303622 0.156050263784464 3970500 718.075769622103 -1971.36375674263 2138.3070232803 166.943266537673 167.046395449244 0.150517327989271 3971000 692.887293009839 -1927.63123729726 2063.3000411145 135.668803817241 213.176464697787 0.148264633439301 3971500 681.138030000118 -1932.54146894808 2028.31274217629 95.7712732282077 40.6040385575389 0.147072570278209 3972000 711.567006267025 -1961.0256354695 2118.92503744563 157.89940197613 36.4846713382298 0.146842280004914 3972500 689.592572918788 -1947.58071715453 2053.48892728992 105.908210135388 278.848291175766 0.148774678027697 3973000 676.79722973955 -1862.24315127899 2015.38658023559 153.143428956597 208.111076553614 0.150872893582846 3973500 697.228742944874 -2029.92214062256 2076.22813767483 46.3059970522659 223.478629070912 0.15418392013172 3974000 687.546091690347 -2022.32584597189 2047.39485564886 25.0690096769745 181.468108500175 0.157363905564175 3974500 700.832363916582 -1949.21063486248 2086.95910557408 137.748470711597 77.4317135422857 0.157711312861611 3975000 678.802111887954 -1896.74380691342 2021.35677691976 124.612970006346 107.337358067878 0.158325808537236 3975500 675.94359926008 -1983.30215836122 2012.84461443371 29.5424560724907 54.1945630663566 0.159712267837852 3976000 720.503326850341 -1980.18152377382 2145.5358741762 165.354350402379 282.279174959699 0.162404794162326 3976500 725.759686650591 -2027.87802883587 2161.18841608508 133.310387249211 300.137073132268 0.165636662303503 3977000 719.348394020254 -2034.08246792389 2142.09668142458 108.014213500698 219.926716742538 0.169458696316598 3977500 710.140110057533 -2075.40070717403 2114.67598419063 39.2752770165971 245.364399279345 0.17417975802896 3978000 698.513070914732 -2025.62494537333 2080.05264705716 54.4277016838246 101.701151280303 0.174432157636751 3978500 714.038515473016 -2079.36871118694 2126.28476982604 46.9160586390931 220.228223821861 0.175818592703687 3979000 705.75343931844 -2106.11566625629 2101.61322779773 -4.50243845856357 117.298710665741 0.174581618446996 3979500 698.86186932652 -2042.90428801467 2081.09130916663 38.1870211519536 215.586022609235 0.170725042285298 SHAKE stats (type/ave/delta/count) on step 3980000 Bond: 1 0.957233 1.09623e-07 1000 Angle: 1 104.52 1.16773e-05 500 3980000 713.728836666956 -1968.98754025059 2125.36259922236 156.375058971774 147.350506186922 0.162109698424381 3980500 701.993230338314 -1959.28149667131 2090.41596754839 131.134470877073 158.646524866831 0.157785451327005 3981000 723.618110805776 -2015.92380341533 2154.81116891482 138.887365499489 230.623502008069 0.15721398763204 3981500 721.869773700535 -2066.52618537184 2149.60491956154 83.0787341897017 239.581393089248 0.156966504415069 3982000 720.902044798968 -2036.11023024628 2146.72318814211 110.612957895836 86.6380938890421 0.156857458515552 3982500 701.52019595245 -2045.58887347448 2089.00735192266 43.4184784481781 166.978098083404 0.158984394946525 3983000 701.758967452945 -2028.32763733523 2089.7183726785 61.3907353432655 82.4276351110449 0.161773485970175 3983500 682.486244594639 -2101.01155883333 2032.32749501758 -68.6840638157439 95.9809949570592 0.168397639800897 3984000 741.202234769109 -2122.26382961791 2207.17368741174 84.9098577938298 210.058795190858 0.175111062844508 3984500 707.714003315481 -2038.34305263979 2107.45145259491 69.108399955117 152.066699989633 0.177759002602404 3985000 744.20981227492 -2211.67653841055 2216.12973964996 4.45320123940519 158.191579104429 0.180715252252735 3985500 704.716979093855 -2087.53812855444 2098.52682623491 10.9886976804701 59.3575617753973 0.184249159000637 3986000 744.497692459451 -2116.91684203678 2216.98699768106 100.070155644277 306.015613429014 0.190552218242484 3986500 717.023886237324 -2046.14092758917 2135.17469418009 89.0337665909155 283.40188191309 0.189100838852265 3987000 709.588921133765 -2117.81735339403 2113.0346376967 -4.78271569732715 88.210847277019 0.186144527573193 3987500 691.771740023323 -2132.26635627834 2059.97811481254 -72.2882414657997 149.829357207752 0.185591994538566 3988000 694.609253885495 -2121.9057704442 2068.42774656008 -53.4780238841222 124.352822504986 0.179759909403112 3988500 689.898445566211 -2037.05037889573 2054.39976380312 17.3493849073884 84.4359368500915 0.171184245998679 3989000 717.896411956474 -2027.19824625902 2137.77292677918 110.574680520161 284.117244281757 0.166749364785184 3989500 718.958747607893 -2089.37343796996 2140.93638094462 51.5629429746568 146.951263340151 0.165586073116285 SHAKE stats (type/ave/delta/count) on step 3990000 Bond: 1 0.957205 2.95671e-07 1000 Angle: 1 104.52 3.10768e-05 500 3990000 678.658671357576 -1969.86911323609 2020.92963551421 51.0605222781164 337.457322452843 0.164699225685682 3990500 727.680161334327 -1994.36084920981 2166.90726175289 172.546412543085 118.904359604266 0.166135978882951 3991000 701.61946491892 -1995.87029964145 2089.30295795363 93.4326583121829 319.10312292788 0.169538540527595 3991500 722.37480147673 -2107.04551707143 2151.10880604048 44.0632889690501 18.3090038944314 0.171939764478954 3992000 711.367309060721 -2087.56457943146 2118.33037326556 30.7657938341017 293.713187544333 0.175692160795318 3992500 714.849658886107 -2062.45535485101 2128.70021639933 66.2448615483254 224.196922773771 0.174329020562774 3993000 682.990430873946 -2062.75563384003 2033.82887566248 -28.9267581775471 72.0968531124215 0.165677537842543 3993500 692.659215795076 -2126.42946763466 2062.62086611541 -63.808601519248 74.6848447691074 0.158432732065784 3994000 696.599363021451 -2158.17465100054 2074.35395173582 -83.8206992647192 156.086274284373 0.157127745270324 3994500 700.200672629164 -2040.0333169486 2085.07803678778 45.0447198391862 107.181453015814 0.156020286702557 3995000 682.038479913732 -1998.42052436053 2030.99412825816 32.573603897629 113.533224592333 0.154888994935904 3995500 707.279883859665 -2068.08870825578 2106.15871898575 38.0700107299672 113.591851690667 0.154421711287388 3996000 730.765986439104 -1986.03256333464 2176.09632197927 190.063758644631 112.647462560481 0.153253179562049 3996500 694.591769618398 -1941.01080572802 2068.37568139828 127.364875670256 137.455629437445 0.15047763633414 3997000 678.184587311474 -1933.9520345962 2019.51789417953 85.5658595833304 51.1349425713471 0.145822106717685 3997500 685.954433143096 -1828.92255212205 2042.65516828684 213.732616164789 231.200906528689 0.138952720342369 3998000 731.745170882043 -1797.76017677666 2179.01216604476 381.251989268097 215.733905435983 0.135402800827342 3998500 711.325715053521 -1798.36593995598 2118.20651341472 319.84057345874 209.120216364827 0.134493251501332 3999000 691.100250428362 -1760.0468927042 2057.97853346234 297.93164075814 135.668304997262 0.132828481453441 3999500 697.138504810482 -1876.90946510991 2075.95942391968 199.04995880977 118.134847174082 0.132969906022265 SHAKE stats (type/ave/delta/count) on step 4000000 Bond: 1 0.957186 2.90056e-07 1000 Angle: 1 104.52 4.24353e-05 500 4000000 709.296451902234 -1895.22238572121 2112.16371426726 216.941328546052 188.87788209261 0.134715554023304 4000000 709.29645 -1895.2224 2112.1637 216.94133 188.87788 0.13471555 15.377249 14.639376 15.280011 Loop time of 1987.74 on 8 procs for 1000000 steps with 1500 atoms Performance: 21.733 ns/day, 1.104 hours/ns, 503.085 timesteps/s, 754.627 katom-step/s 92.6% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.87 | 204.69 | 235.26 | 137.2 | 10.30 Bond | 1.2173 | 1.2382 | 1.2871 | 1.9 | 0.06 Kspace | 1117.6 | 1147.8 | 1178.4 | 57.5 | 57.74 Neigh | 13.003 | 13.019 | 13.033 | 0.3 | 0.65 Comm | 30.681 | 31.213 | 31.7 | 5.7 | 1.57 Output | 0.0028481 | 0.0032993 | 0.0037853 | 0.5 | 0.00 Modify | 575.04 | 578.64 | 581.19 | 7.3 | 29.11 Other | | 11.16 | | | 0.56 Nlocal: 187.5 ave 333 max 127 min Histogram: 1 3 1 2 0 0 0 0 0 1 Nghost: 1330 ave 1394 max 1181 min Histogram: 1 0 0 0 0 0 2 0 4 1 Neighs: 9751.88 ave 24155 max 5944 min Histogram: 5 1 0 1 0 0 0 0 0 1 Total # of neighbors = 78015 Ave neighs/atom = 52.01 Ave special neighs/atom = 2 Neighbor list builds = 39411 Dangerous builds = 0 System init for write_restart ... PPPMDisp initialization ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Coulomb G vector (1/distance)= 0.2885659539841872 Coulomb grid = 32 32 32 Coulomb stencil order = 4 Coulomb estimated absolute RMS force accuracy = 0.02978283 Coulomb estimated relative force accuracy = 8.9690109e-05 using double precision KISS FFT 3d grid and FFT values/proc = 9261 4096 Dispersion G vector (1/distance)= 0.2787645128038195 Dispersion grid = 32 32 32 Dispersion stencil order = 4 Dispersion estimated absolute RMS force accuracy = 0.00010151114 Dispersion estimated relative force accuracy = 3.0569778e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9261 4096 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Last active /omp style is kspace_style pppm/disp/tip4p/omp PPPMDisp initialization ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Coulomb G vector (1/distance)= 0.2885659539841872 Coulomb grid = 32 32 32 Coulomb stencil order = 4 Coulomb estimated absolute RMS force accuracy = 0.02978283 Coulomb estimated relative force accuracy = 8.9690109e-05 using double precision KISS FFT 3d grid and FFT values/proc = 9261 4096 Dispersion G vector (1/distance)= 0.2787645128038195 Dispersion grid = 32 32 32 Dispersion stencil order = 4 Dispersion estimated absolute RMS force accuracy = 0.00010151114 Dispersion estimated relative force accuracy = 3.0569778e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9261 4096 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Last active /omp style is kspace_style pppm/disp/tip4p/omp Setting up Verlet run ... Unit style : real Current step : 4000000 Time step : 0.5 SHAKE stats (type/ave/delta/count) on step 4000000 Bond: 1 0.957186 2.90056e-07 1000 Angle: 1 104.52 4.24353e-05 500 4000000 709.296451902234 -1895.30933671288 2112.16371426726 216.854377554378 138.35478643627 0.134715554023304 Per MPI rank memory allocation (min/avg/max) = 11.76 | 11.79 | 11.8 Mbytes Step Temp PotEng KinEng TotEng Press Density c_COM[1] c_COM[2] c_COM[3] 4000000 709.29645 -1895.3093 2112.1637 216.85438 138.35479 0.13471555 15.377249 14.639376 15.280011 4000500 713.551726373944 -1875.97697173638 2124.83519501313 248.85822327675 119.491924758919 0.138707862245138 4001000 737.734253996619 -1897.58526183626 2196.84663286383 299.261371027576 290.067004708008 0.145784727223716 4001500 744.624058738341 -2049.02098501027 2217.36329488128 168.342309871009 -30.604966415876 0.149492034427091 4002000 696.845219198698 -2045.52891317437 2075.08606944925 29.5571562748796 116.803006535782 0.153183716122377 4002500 732.802596857499 -2063.26561766048 2182.16100003355 118.895382373071 61.330306931118 0.155647073057287 4003000 730.584340371576 -2045.80937306716 2175.55541100806 129.746037940903 117.985212100123 0.158759354837316 4003500 712.808903128247 -2101.53218017986 2122.62319423198 21.0910140521237 281.478357134892 0.164533143964927 4004000 700.955941785756 -2068.57385966676 2087.32709936631 18.7532396995557 400.230765980326 0.168060578299495 4004500 706.82921211283 -2052.37590898535 2104.8166954804 52.4407864950558 81.9815462146167 0.16828926436956 4005000 670.907042035186 -2114.90512640139 1997.84660706074 -117.058519340649 233.248117979132 0.17019573176183 4005500 684.338712590587 -2129.06523303676 2037.84382838199 -91.2214046547717 200.48296941252 0.172369582621025 4006000 715.960031093855 -2109.19592554856 2132.00671522679 22.810789678228 319.197921295436 0.175430792602282 4006500 730.973306292701 -2209.24992515945 2176.71368510133 -32.5362400581157 62.5633671190078 0.175638162861534 4007000 716.615085621344 -2063.98232140545 2133.95735575251 69.9750343470619 269.927785711111 0.177715723361911 4007500 755.043491577108 -2165.81195255432 2248.39058665225 82.5786340979316 277.689312843249 0.180112753819772 4008000 718.023456162954 -2152.30243187695 2138.151242732 -14.1511891449504 193.74108376018 0.178517231850084 4008500 712.212179908918 -2221.52633597207 2120.84625438131 -100.680081590763 279.099008799549 0.17508202198192 4009000 728.86990699784 -2130.09279478958 2170.4501211778 40.3573263882204 202.209932472507 0.167529672971617 4009500 707.864596337283 -2148.36610184784 2107.89989289857 -40.4662089492726 69.8282337726545 0.163005981020846 SHAKE stats (type/ave/delta/count) on step 4010000 Bond: 1 0.957212 7.44637e-08 1000 Angle: 1 104.52 5.49749e-06 500 4010000 727.656881890521 -2154.28431344724 2166.83793954444 12.5536260971949 204.07052814739 0.160970531245542 4010500 703.176183499772 -2074.46629344159 2093.93860006207 19.472306620476 110.321920382745 0.15988612674774 4011000 708.487520955421 -2143.92936917644 2109.75485604074 -34.1745131356979 80.8480640232404 0.161275784034616 4011500 700.161720742214 -2190.73919904806 2084.96204471987 -105.777154328188 -23.3582907085447 0.163849511168489 4012000 682.703578908357 -2185.41344474715 2032.97467949182 -152.438765255333 462.894464564641 0.164238578756517 4012500 717.968502113805 -2184.39643702892 2137.98759895759 -46.4088380713251 32.1684136210822 0.161745024052813 4013000 687.163067405515 -2117.06350550136 2046.25427473388 -70.8092307674797 215.576412246996 0.159171213167676 4013500 689.426250509866 -1977.20101536838 2052.99364755737 75.7926321889913 157.309028846126 0.155952178531818 4014000 670.877112291299 -2090.63219298051 1997.75748139425 -92.874711586262 -5.71822848654703 0.155697117278737 4014500 673.444872154837 -2070.98781708058 2005.40383179706 -65.5839852835184 240.902222829793 0.156474584150913 4015000 702.643543519544 -2070.9637772122 2092.35248915458 21.3887119423766 10.9535566610571 0.155567822374192 4015500 689.296925634033 -1982.26188652251 2052.60854016066 70.3466536381552 167.41846148883 0.155654614224746 4016000 669.900836131484 -1977.45404166415 1994.85029769929 17.3962560351322 134.258791175687 0.159134416981603 4016500 709.038477603855 -2069.37601404953 2111.39551085839 42.0194968088626 192.111649621873 0.168210419734173 4017000 712.019534233374 -2015.39403536311 2120.27258845572 104.878553092611 104.076397528658 0.175018391229615 4017500 735.255761354186 -2048.57394140888 2189.46610500219 140.892163593312 315.727836727628 0.179993096273272 4018000 703.303706743466 -2103.74527182338 2094.31834250591 -9.42692931746979 209.483127323538 0.18387561508753 4018500 718.278777437997 -2095.78511648562 2138.91154589041 43.1264294047883 45.4194624838378 0.184822452613365 4019000 706.225181619755 -2167.40904939188 2103.01799581631 -64.3910535755722 190.594695836116 0.184540184664201 4019500 707.648477774256 -2090.74687212198 2107.25632872229 16.5094566003017 113.612420165775 0.1820072788448 SHAKE stats (type/ave/delta/count) on step 4020000 Bond: 1 0.957218 1.25772e-07 1000 Angle: 1 104.52 1.70712e-05 500 4020000 694.788716102629 -1961.05487797398 2068.96215439773 107.907276423752 148.970640879771 0.175734475781885 4020500 702.442531158033 -1978.42431128254 2091.75390866688 113.329597384344 -2.5563574903598 0.171005338164528 4021000 686.959407226094 -1972.3293288367 2045.64780949658 73.3184806598838 8.71141485377164 0.168989707007215 4021500 687.119388555202 -1966.83871166776 2046.12420657624 79.2854949084824 184.959970763883 0.168695706934131 4022000 737.138405552455 -1955.26886446172 2195.07229794422 239.803433482506 173.858062087136 0.168509080041323 4022500 730.66190800005 -1901.42801892344 2175.78639416021 274.358375236764 392.044005561675 0.168591470671685 4023000 714.736058774978 -1866.77131951688 2128.36193466675 261.590615149868 134.743058388371 0.16500758985188 4023500 719.727833210013 -1918.31099545162 2143.22658653863 224.915591087014 402.80676927313 0.16446160622125 4024000 708.735299266291 -1872.97854273246 2110.49269753987 237.514154807414 259.170115130118 0.162458461380933 4024500 730.708806940084 -1848.51413687365 2175.92605119516 327.411914321509 183.121094941178 0.161137632230029 4025000 717.925592589917 -1849.17588827881 2137.85982172269 288.683933443873 208.87853465749 0.158046133455318 4025500 717.670256009857 -1764.22637219136 2137.09947298855 372.873100797199 202.996688884514 0.152990208944152 4026000 685.428411113106 -1811.38087607607 2041.08876450508 229.70788842901 227.927450568192 0.146502144865603 4026500 676.179017805913 -1810.39481567396 2013.54565066312 203.150834989162 188.553900832103 0.142397801116742 4027000 702.138568687792 -1847.03642610634 2090.84876033515 243.812334228811 155.595093888687 0.141872354810863 4027500 702.235249970008 -1867.73245173767 2091.13666068429 223.404208946617 174.295551997012 0.14127887138298 4028000 708.333804378853 -1714.90689415413 2109.29711432437 394.390220170238 191.564168609715 0.13974769802375 4028500 717.53685816539 -1799.030274432 2136.70223698675 337.671962554754 182.775831165558 0.137717843536938 4029000 708.212139704607 -1793.74028623794 2108.93481769993 315.194531461994 158.691194551734 0.134625863463178 4029500 726.094091697152 -1822.63622867508 2162.18421721072 339.547988535635 209.655000596149 0.131534600902647 SHAKE stats (type/ave/delta/count) on step 4030000 Bond: 1 0.957227 1.54365e-07 1000 Angle: 1 104.52 1.13552e-05 500 4030000 709.192337175803 -1766.53595050835 2111.85367839059 345.317727882232 234.648031702428 0.126860570187562 4030500 716.765569755102 -1801.58366893816 2134.40547180616 332.821802868003 218.304589108229 0.123503071884667 4031000 668.775262581438 -1890.73541317644 1991.49853187025 100.763118693801 147.483607152621 0.121898661166171 4031500 669.778250870564 -1766.62481358137 1994.48525972493 227.860446143567 110.350859132074 0.121623065374549 4032000 704.068473833602 -1834.77509291055 2096.59568830867 261.820595398117 73.7848275090481 0.123633003080114 4032500 683.686152966047 -1769.51111067241 2035.90061725122 266.389506578815 276.846587413525 0.127094456479956 4033000 674.619610201514 -1806.5493725767 2008.90200110174 202.352628525039 139.65165525432 0.133416485484289 4033500 677.297775052371 -1808.80877876384 2016.87711870403 208.068339940191 69.8342423028545 0.139225969694655 4034000 679.931950970889 -1905.25251478517 2024.72124477736 119.468729992192 197.560003393897 0.14137306148722 4034500 725.673933283157 -1868.708511289 2160.93305720011 292.224545911113 168.674861316238 0.142017634407317 4035000 709.150122166461 -1795.75204015071 2111.7279693014 315.975929150688 41.1364376441513 0.14179819811816 4035500 719.650880385909 -1808.80762219759 2142.99743416892 334.189811971326 264.335434688537 0.144044233858283 4036000 724.404947159397 -1838.60960455256 2157.15423321569 318.544628663125 160.182775137096 0.1469894222837 4036500 702.379225013305 -1874.99519769901 2091.56539377804 216.570196079028 202.738256262958 0.151958159656835 4037000 718.340867048224 -1983.01105243108 2139.09643814724 156.085385716156 160.501677481829 0.158106661775419 4037500 724.637514452651 -1981.98896751812 2157.8467789018 175.857811383677 217.686011667212 0.159722087670312 4038000 732.788496857524 -1956.74478785946 2182.11901264134 225.374224781883 228.5403282495 0.159162491289334 4038500 736.523836245183 -1931.66075564139 2193.24221549105 261.581459849663 373.832115187233 0.15887860917163 4039000 685.275069239912 -1987.10675419089 2040.63213859137 53.5253844004776 204.070598365665 0.156704348968117 4039500 701.871440644435 -1921.70460159514 2090.05329863683 168.348697041688 79.8712982456427 0.153077934092575 SHAKE stats (type/ave/delta/count) on step 4040000 Bond: 1 0.957217 3.85591e-07 1000 Angle: 1 104.52 4.59606e-05 500 4040000 695.870725534599 -1845.94135068444 2072.18419372215 226.242843037706 244.666090816968 0.148866113493504 4040500 714.892938826454 -1925.29621999161 2128.8290966712 203.532876679586 143.001836836903 0.145539054887821 4041000 707.383785018814 -1905.01844097506 2106.46811889553 201.449677920471 186.776116033227 0.142719493761553 4041500 746.071408306816 -1974.00098076497 2221.67325474671 247.672273981743 97.2964460778838 0.141349361752957 4042000 709.480458103288 -1964.36822000917 2112.71165331309 148.343433303919 57.7971855063528 0.140040148022079 4042500 711.077682643996 -1986.44503519119 2117.46791525318 131.022880061983 -3.09220913465518 0.14182426066309 4043000 699.866529156004 -1950.88009225331 2084.08301458307 133.202922329755 305.890165123841 0.144745180738704 4043500 736.310500244986 -1828.00744026216 2192.60693731173 364.59949704957 232.805237336927 0.14618312889315 4044000 707.179771243183 -1902.71050508877 2105.8606007091 203.150095620334 149.330510808058 0.147914743562479 4044500 727.270243842217 -1914.31162473092 2165.68659745892 251.374972727998 35.5489148885842 0.149973051938781 4045000 714.085347524405 -1943.39625318929 2126.42422767803 183.027974488741 275.46736222693 0.15678656930225 4045500 744.330547751934 -1933.20952553339 2216.48926928371 283.279743750317 71.1196006748917 0.167310754771174 4046000 727.082022171452 -1892.30539668092 2165.12610546412 272.820708783207 62.7672489003872 0.171349410759787 4046500 736.963556697791 -1986.5262607399 2194.55162791223 208.025367172334 363.057854105939 0.173524460182089 4047000 736.147093352024 -1921.75574574399 2192.12033948786 270.364593743868 138.182500205713 0.175506442210065 4047500 730.779244374233 -1986.86707755075 2176.13580184616 189.268724295408 146.355972680357 0.178147567183299 4048000 709.127816653766 -2049.6457938434 2111.66154729349 62.0157534500836 164.197465900977 0.180353678415413 4048500 742.926456627218 -2047.70972445019 2212.30812567697 164.598401226782 141.662739805206 0.179548305911199 4049000 712.87774417382 -1985.62758811121 2122.8281911104 137.200602999189 122.733510562008 0.177058907428967 4049500 686.256539636244 -1900.32723443473 2043.55478983571 143.227555400985 121.503661300588 0.170595670152308 SHAKE stats (type/ave/delta/count) on step 4050000 Bond: 1 0.957215 1.61026e-07 1000 Angle: 1 104.52 1.72917e-05 500 4050000 691.157960448163 -1934.32689395705 2058.15038404674 123.823490089697 147.006082530039 0.16534217725222 4050500 662.422279394685 -1873.39295067142 1972.58043277582 99.1874821044028 238.033184823009 0.161921241033653 4051000 719.590644116265 -1831.64988426211 2142.81806084387 311.168176581761 65.3224779442367 0.157985642903643 4051500 713.750465842701 -1746.8847891942 2125.42700721433 378.542218020129 113.087514478487 0.154714977877005 4052000 739.689153771095 -1818.05236612757 2202.66799057344 384.615624445864 286.527139610571 0.154260370222999 4052500 738.273084120478 -1894.55785617244 2198.45117696203 303.893320789587 247.709185647694 0.152234410683847 4053000 732.217723598709 -1853.43309335967 2180.41934734186 326.986253982192 86.6895380003741 0.15102727838032 4053500 701.003297390669 -1805.08451856863 2087.4681162713 282.383597702672 241.503786078295 0.152885068270227 4054000 699.560268448922 -1825.12697925461 2083.17102249447 258.044043239863 161.560360593358 0.155622915800629 4054500 718.497580172327 -1837.17333455775 2139.56310307047 302.389768512722 206.125185604109 0.158958545706098 4055000 732.521632215792 -1821.05183106516 2181.32433530809 360.272504242925 320.662965127824 0.16406883158484 4055500 719.862111367699 -1909.96020004032 2143.62644396288 233.66624392256 400.95761176754 0.168602908106758 4056000 729.587544127519 -1998.50566239445 2172.58712200624 174.081459611781 124.560169884251 0.171663532027927 4056500 719.744940378133 -1968.84454034618 2143.27752876407 174.432988417892 153.43702280176 0.176630380878866 4057000 735.349679325829 -2018.49659071722 2189.74577668431 171.249185967093 157.932053780709 0.180341893794506 4057500 682.100315625779 -2116.91097809299 2031.17826444957 -85.7327136434258 41.6091211464416 0.183604377244184 4058000 688.954311288871 -2078.45253777132 2051.58829314562 -26.8642446257063 211.715001602742 0.190559766944439 4058500 698.323663234076 -2133.12068136956 2079.48862332743 -53.6320580421329 388.152932724844 0.19985493671673 4059000 709.298743229648 -2102.61040321668 2112.17053744903 9.56013423235754 224.044333930595 0.201102877552501 4059500 722.911594194284 -2191.59024074952 2152.70728309061 -38.8829576589078 98.6867685360957 0.203029455752984 SHAKE stats (type/ave/delta/count) on step 4060000 Bond: 1 0.957189 6.54045e-07 1000 Angle: 1 104.52 8.41268e-05 500 4060000 675.741267555733 -2224.99793770241 2012.24210516834 -212.755832534076 62.3450382367968 0.204262746386954 4060500 690.805448782385 -2330.05888713189 2057.10066450097 -272.958222630922 299.990208727252 0.207002502021415 4061000 689.189459900437 -2258.41866523083 2052.28852555687 -206.130139673965 212.805130542466 0.207801662545841 4061500 692.584041061576 -2249.94180981047 2062.39700859589 -187.544801214573 149.068926287536 0.20860910117848 4062000 700.118135064504 -2332.7038281272 2084.83225401434 -247.871574112859 317.752721556204 0.215255313707675 4062500 693.537513866099 -2305.36765641238 2065.2362877927 -240.131368619685 280.455665757729 0.225574264025047 4063000 687.299404856593 -2376.98978213045 2046.66026438219 -330.329517748253 328.596292988109 0.233747244523468 4063500 678.448020635801 -2328.29936817833 2020.30235363549 -307.997014542846 179.570996795432 0.237869034611386 4064000 705.193923073007 -2324.5065427837 2099.94708396185 -224.559458821844 80.1673694847444 0.240805431149266 4064500 708.560639277435 -2357.06773429417 2109.97258991801 -247.09514437616 350.466716054893 0.243742205105101 4065000 737.300134844908 -2384.68652187951 2195.55390016024 -189.13262171927 172.321892633349 0.24601060178181 4065500 707.148426872339 -2444.76801565845 2105.7672625251 -339.000753133357 223.302944852992 0.25007340218167 4066000 724.410919849032 -2430.53066788971 2157.17201886552 -273.358649024186 268.067877029094 0.261270740926432 4066500 709.573338028764 -2480.74662403648 2112.98823387098 -367.758390165503 47.0443197430044 0.27175092458931 4067000 713.253280381955 -2514.36549721784 2123.94647381164 -390.419023406199 134.961013976777 0.276309891356017 4067500 692.906040711 -2467.53494902556 2063.3558685672 -404.17908045836 181.872109051214 0.275744533108983 4068000 687.7403574627 -2561.36270566507 2047.97334594609 -513.389359718973 -24.1245728845975 0.274705194757168 4068500 694.064276193754 -2570.06549706359 2066.80489605449 -503.260601009094 103.630176462141 0.272780727191676 4069000 682.017737299573 -2546.03241372349 2030.93236029521 -515.10005342828 50.5059232064094 0.269349639729513 4069500 674.524184386345 -2452.45698608964 2008.61783931908 -443.839146770553 112.199764498017 0.262578393707281 SHAKE stats (type/ave/delta/count) on step 4070000 Bond: 1 0.957216 2.95427e-07 1000 Angle: 1 104.52 3.46708e-05 500 4070000 707.619644752529 -2529.58095875881 2107.17046890711 -422.410489851697 180.691265900349 0.253945102670937 4070500 695.696245657239 -2497.54424223323 2071.66462244156 -425.879619791663 8.80166327258765 0.248784654188304 4071000 732.358382259285 -2267.44107954603 2180.83820481418 -86.6028747318492 45.3368413437 0.244032362020588 4071500 708.863125379278 -2327.07976044428 2110.87334187676 -216.20641856752 262.753484401284 0.24287411157626 4072000 724.439366442098 -2411.15050428795 2157.25672796213 -253.89377632582 367.903568841275 0.239443214646678 4072500 726.178795376301 -2443.47491023659 2162.43645030322 -281.038459933374 201.032772580953 0.23436827406582 4073000 702.005179512344 -2415.29565258459 2090.45155014821 -324.844102436388 216.620670969929 0.231491551011316 4073500 693.23756042565 -2359.87135314614 2064.34307766711 -295.528275479033 125.008550397678 0.231368617424247 4074000 690.035421097458 -2350.85533518936 2054.80765354522 -296.047681644136 164.883721659736 0.233008524996122 4074500 691.466721381741 -2385.14485801093 2059.06982138291 -326.075036628019 199.823116890994 0.234140263304894 4075000 701.948879267208 -2415.19368835022 2090.28389763203 -324.909790718195 209.85933331165 0.236619122917793 4075500 719.59924772809 -2430.49714553037 2142.84368093073 -287.653464599638 173.341514306223 0.240831223251215 4076000 679.459801691605 -2374.54996886331 2023.31526484789 -351.234704015423 -23.7492144078877 0.242703234821288 4076500 710.639597449391 -2491.92287276687 2116.16337235109 -375.75950041578 138.002136747304 0.246659757402361 4077000 706.16102648115 -2498.36355174067 2102.82695276867 -395.536598971999 162.747525063074 0.244643234446738 4077500 679.093689664962 -2396.79689112982 2022.22504574986 -374.57184537996 70.3832186450152 0.242343810478164 4078000 688.941450962078 -2425.83384916415 2051.54999728845 -374.283851875693 131.489010251062 0.241263702626471 4078500 720.290269232101 -2358.79278494448 2144.90142497081 -213.891359973673 145.85410888507 0.237567642462762 4079000 729.382792881276 -2387.50660778158 2171.97740775826 -215.529200023322 199.731548398157 0.232762301386099 4079500 706.517531904414 -2325.73904031214 2103.88856504227 -221.850475269867 320.339085419746 0.225673916444216 SHAKE stats (type/ave/delta/count) on step 4080000 Bond: 1 0.957214 3.61478e-07 1000 Angle: 1 104.52 3.26801e-05 500 4080000 677.236659458379 -2400.10731021386 2016.69512690122 -383.41218331264 83.130339055104 0.219265749486346 4080500 692.741820160599 -2384.20272824023 2062.86684781042 -321.335880429819 283.888889772672 0.215883341626842 4081000 679.538905485199 -2350.44509717806 2023.55082243744 -326.894274740617 280.948084003307 0.213147530418345 4081500 705.374368319809 -2324.06594449754 2100.48441909399 -223.581525403552 224.183168653459 0.209090803704549 4082000 711.964692287607 -2231.77816004366 2120.10927850604 -111.668881537626 196.242115559105 0.199355013057343 4082500 707.907278341655 -2254.57075528934 2108.0269926192 -146.54376267014 175.929346750497 0.192109012232668 4083000 732.450126333569 -2311.99006668874 2181.11140300117 -130.878663687567 -38.1578705988611 0.192903960948236 4083500 698.779222013513 -2337.85561506158 2080.84519958135 -257.010415480226 211.151659365753 0.198663573607671 4084000 705.816243983582 -2244.50662908301 2101.80024936599 -142.706379717021 103.720110917317 0.199625828197305 4084500 710.693451548905 -2251.1023670566 2116.32374066332 -134.778626393281 279.758372685299 0.199171830741531 4085000 703.312104085063 -2239.60127633986 2094.34334835526 -145.257927984604 42.5757127199661 0.199997890658904 4085500 719.595298972875 -2285.65371593404 2142.83192221199 -142.821793722049 30.008328243727 0.201158671244386 4086000 725.662446747185 -2266.51735626634 2160.89885225743 -105.618504008914 329.747374184348 0.20445595284508 4086500 699.520967833834 -2255.25982528288 2083.05399197371 -172.205833309161 363.216535722693 0.204080123195744 4087000 695.672777470718 -2171.15662807382 2071.59473818953 -99.5618898842854 162.186847646669 0.201402715411398 4087500 689.798738595714 -2187.22974193166 2054.10285347094 -133.126888460718 83.7471293041236 0.198830354275299 4088000 709.345988236481 -2135.26558796603 2112.31122501182 -22.9543629542095 67.3128099304141 0.195511503146187 4088500 676.713863772274 -2143.64864413522 2015.13833062062 -128.510313514599 143.371092272776 0.193340800993533 4089000 705.676457312979 -2105.84211765679 2101.38398853092 -4.45812912587007 309.889477839305 0.189747528372115 4089500 689.792461951133 -1943.27534082989 2054.08416269518 110.808821865293 130.020311614897 0.180939042880595 SHAKE stats (type/ave/delta/count) on step 4090000 Bond: 1 0.957211 1.72687e-07 1000 Angle: 1 104.52 1.29197e-05 500 4090000 715.353415443063 -2084.28041183457 2130.20031740445 45.9199055698873 343.798427998869 0.176125248796228 4090500 716.204828389495 -1962.28757086371 2132.73567977161 170.448108907896 103.959681781806 0.173315576597918 4091000 716.893972629737 -2017.8542349847 2134.78783364075 116.933598656049 303.575364264881 0.171943316714203 4091500 709.292560145542 -1911.84548772415 2112.15212528039 200.306637556243 275.79521302684 0.170476719979568 4092000 707.164409961498 -1910.04365157657 2105.81485743534 195.771205858768 231.220922446146 0.169560924159261 4092500 713.496167094947 -1944.88746757015 2124.66974896759 179.782281397434 193.582564655884 0.166307453016309 4093000 716.960268108271 -1943.8322948581 2134.9852502552 191.152955397103 121.47609837026 0.164121909277866 4093500 711.427899661298 -2027.33786541431 2118.51080172763 91.1729363133195 187.636199762202 0.164361391006445 4094000 688.120633671536 -1976.4758437748 2049.10574356002 72.6298997852214 163.615317869972 0.163716393311546 4094500 699.152244570685 -1935.38944952138 2081.95599705926 146.566547537878 173.269242477838 0.162060631624028 4095000 693.795741030955 -1853.16525826407 2066.00524419475 212.83998593068 137.34996158975 0.158627686415185 4095500 691.387525111487 -1878.83479323224 2058.83398841365 179.999195181409 134.791587674616 0.157412085886973 4096000 688.441894938089 -1885.24380954 2050.06240475323 164.818595213228 321.903622020348 0.158871942381895 4096500 681.107336326116 -1801.59100452239 2028.22134165637 226.630337133981 172.845202442203 0.156364646028451 4097000 686.498151118258 -1751.08907343388 2044.27426757156 293.185194137688 81.5393790516294 0.151004124568637 4097500 692.69904555633 -1689.97010822006 2062.7394723431 372.769364123042 124.867727982117 0.144872040440829 4098000 663.075328593774 -1734.7239677282 1974.525101776 239.801134047798 47.6676887518009 0.141133708729643 4098500 721.856209483559 -1722.33784083087 2149.56452763961 427.226686808743 154.593126308797 0.139873859511775 4099000 716.356927191383 -1767.93332149361 2133.18860403123 365.255282537628 162.390465114279 0.139207702279009 4099500 694.270415799518 -1705.8014643619 2067.41874460005 361.617280238147 237.92716341024 0.138834084610742 SHAKE stats (type/ave/delta/count) on step 4100000 Bond: 1 0.957198 8.52437e-08 1000 Angle: 1 104.52 7.90516e-06 500 4100000 718.330085189732 -1745.54291007341 2139.06433161376 393.521421540346 196.389440911984 0.138459026534027 4100000 718.33009 -1745.5429 2139.0643 393.52142 196.38944 0.13845903 15.373818 14.642656 15.277465 4100500 718.544740328016 -1677.544409865 2139.70353796104 462.159128096041 86.434367747144 0.137991684123851 4101000 697.681283797517 -1646.39314421606 2077.5757270581 431.182582842038 204.286660135013 0.138498589832736 4101500 691.001258689331 -1698.19154233729 2057.68375296734 359.492210630051 166.578989816185 0.139068455366492 4102000 709.790037420099 -1739.8214862108 2113.63352765478 373.812041443976 118.649265995612 0.138870045030737 4102500 718.077071143789 -1768.03040440086 2138.31089898963 370.280494588771 232.761578036222 0.138822590625216 4103000 723.561652816235 -1778.1942511672 2154.64304666274 376.448795495541 112.651372476528 0.137774231542873 4103500 709.500644841705 -1785.26059065293 2112.77176597301 327.51117532008 235.619544218859 0.137791513790811 4104000 703.498599422336 -1704.20700306242 2094.8986996237 390.691696561289 160.919280973781 0.1382765278351 4104500 696.54260417851 -1737.94085620862 2074.18493359369 336.244077385061 143.558462294714 0.13905024198993 4105000 701.50852232192 -1769.89642810314 2088.97258984433 319.076161741193 117.335586477791 0.140961544863078 4105500 712.281811253315 -1801.46398622262 2121.05360463467 319.589618412051 117.921523107969 0.143123460729093 4106000 697.337308211846 -1689.63971666413 2076.55142650126 386.911709837127 202.49983816544 0.145504295581902 4106500 683.696847533474 -1716.39810482439 2035.93246384682 319.534359022422 179.085910791168 0.147368940515937 4107000 685.509120205547 -1788.16528624913 2041.32910240048 253.163816151346 135.622912399537 0.147315610309543 4107500 689.190737341299 -1809.37548781796 2052.29232955762 242.91684173966 207.820303904997 0.146187775821175 4108000 701.96035226698 -1911.1770367104 2090.31806226622 179.141025555819 226.411923747118 0.143863239492644 4108500 713.019673551417 -1762.38706632758 2123.25083256101 360.863766233433 174.132842982748 0.137898918631366 4109000 728.5472113617 -1730.26169335749 2169.4891886769 439.227495319411 205.524726233558 0.134270448421622 4109500 727.339062845333 -1695.22510429627 2165.89152869866 470.666424402395 126.411528568039 0.131847818470703 SHAKE stats (type/ave/delta/count) on step 4110000 Bond: 1 0.957206 1.50028e-07 1000 Angle: 1 104.52 2.17956e-05 500 4110000 729.240281710766 -1590.88164281865 2171.55303382769 580.671391009039 319.209232547777 0.130913182996022 4110500 693.37459369625 -1618.56567190611 2064.75113934714 446.185467441037 140.916505253233 0.12980038671591 4111000 709.653271403644 -1708.69744638652 2113.22626181194 404.528815425424 117.125689374983 0.130196234356993 4111500 714.918239783886 -1731.37202197201 2128.90443860204 397.532416630034 145.703265016981 0.132088544808905 4112000 676.033028125555 -1815.95513056171 2013.11091832422 197.155787762504 107.049313099657 0.135510167982329 4112500 701.551240713387 -1875.43660782409 2089.09979791952 213.663190095439 87.7656827000821 0.141995517072947 4113000 721.806888182112 -1905.83508771236 2149.41765722601 243.582569513652 308.190242873442 0.147701739270437 4113500 707.080134098213 -1843.64203411667 2105.56389830542 261.921864188751 185.362279019744 0.148563375743263 4114000 700.05105524084 -1785.37141048283 2084.63250175403 299.261091271195 179.873110493518 0.149469282166462 4114500 701.181571306208 -1832.54958812336 2087.99898554971 255.449397426352 51.7663337883126 0.149158437035754 4115000 680.677834138965 -1784.5107305373 2026.94235748485 242.431626947545 93.5392821348562 0.147531656392072 4115500 687.334265675863 -1859.60407857715 2046.76407394915 187.159995371998 168.788157392576 0.146358777439173 4116000 695.312550041998 -1768.61646179372 2070.52204241926 301.905580625536 142.333157962081 0.142490923144251 4116500 695.749076682309 -1635.32233787102 2071.82194421279 436.499606341777 238.297387682984 0.135871456139116 4117000 709.714631054668 -1629.89873096635 2113.40898037491 483.510249408565 225.31388843968 0.130828271789396 4117500 728.511326582944 -1679.561362426 2169.38232993345 489.820967507453 195.646084432799 0.13050156636057 4118000 728.7593890329 -1642.15054727789 2170.12101755027 527.97047027238 196.619810382234 0.129870837764105 4118500 706.502753835412 -1642.4316935884 2103.84455847629 461.412864887887 221.979219462346 0.130226550092459 4119000 707.016999137589 -1705.5899072574 2105.37589317362 399.785985916214 285.018810802031 0.131146446986953 4119500 728.88116989251 -1690.6464008524 2170.48366015488 479.837259302483 96.1545395176876 0.133005500643822 SHAKE stats (type/ave/delta/count) on step 4120000 Bond: 1 0.957167 6.55133e-07 1000 Angle: 1 104.52 6.13361e-05 500 4120000 719.052576890651 -1711.25653426901 2141.21578852638 429.959254257361 160.855289498161 0.137562022012667 4120500 723.461575474052 -1780.23018874958 2154.34503342693 374.114844677348 183.90214381852 0.143996877077927 4121000 690.200310725697 -1732.24606780607 2055.29866670156 323.052598895483 215.079485985096 0.149371334059389 4121500 717.955741775549 -1763.76999334333 2137.94960084922 374.179607505888 215.186656616605 0.153913543037288 4122000 708.542993205062 -1901.02093041468 2109.92004292773 208.899112513044 142.276483337491 0.157643121779781 4122500 712.43537708693 -2009.95472932931 2121.51089746426 111.556168134955 230.737386161652 0.161831696679282 4123000 687.527198049989 -2028.94774269957 2047.33859361415 18.3908509145799 60.928277555915 0.164409750906332 4123500 693.126484696348 -2103.46932450667 2064.01231311254 -39.4570113941318 108.959804077327 0.166046290394738 4124000 682.449681593025 -2083.37115386999 2032.21861664228 -51.1525372277174 152.665236183132 0.165561290464997 4124500 704.518997618767 -2051.57884019262 2097.93727120943 46.3584310168112 51.7361527970942 0.164277948284024 4125000 711.302713660161 -1992.56233650021 2118.13801919301 125.5756826928 169.826805127667 0.162430911741777 4125500 711.979341266915 -1928.57721199966 2120.15290066496 191.575688665298 149.146511223712 0.157594248951081 4126000 727.296674223691 -1850.11638627269 2165.7653026217 315.648916349006 126.29929153139 0.151465789290996 4126500 712.448767518344 -1806.31464730194 2121.55077188246 315.23612458052 336.697861816269 0.146582313832314 4127000 744.1528116487 -1815.13179331739 2215.9600015185 400.828208201119 114.200689315335 0.142711653196549 4127500 733.456992742473 -1736.77829916123 2184.10967923433 447.331380073105 164.366590250794 0.141008268523868 4128000 710.015285084863 -1826.16170505104 2114.30427673714 288.142571686099 237.815982958263 0.139280432569753 4128500 697.486440891631 -1691.2534402805 2076.99551815576 385.742077875253 304.768604624956 0.1362101340312 4129000 679.226923135681 -1733.86332176379 2022.6217922747 288.758470510912 133.22250724388 0.132784452906578 4129500 668.761725189051 -1665.5229776552 1991.45821982736 325.935242172161 148.937704928542 0.131994251132009 SHAKE stats (type/ave/delta/count) on step 4130000 Bond: 1 0.957196 1.80484e-07 1000 Angle: 1 104.52 1.21348e-05 500 4130000 675.8572625756 -1691.69677899941 2012.58751853018 320.890739530776 156.865666941019 0.132986752043104 4130500 697.371428688145 -1775.9981370499 2076.65303145326 300.654894403363 112.180160258906 0.134277048437309 4131000 686.909069900596 -1619.89626468961 2045.49791353685 425.601648847243 179.480246066163 0.134453035270987 4131500 701.078586588435 -1766.27051714376 2087.69231464586 321.421797502103 119.055999268073 0.132835644577382 4132000 705.159977648292 -1693.78287835565 2099.84600028357 406.063121927926 155.634330272785 0.129796132320724 4132500 686.694503893507 -1595.31169041887 2044.85897260704 449.547282188172 176.71739188819 0.126010194415361 4133000 696.456362696125 -1625.41151850234 2073.92812118574 448.516602683404 83.4187436790716 0.122053670573954 4133500 709.130019568143 -1649.95258007105 2111.66810719633 461.715527125283 226.281809273034 0.118410188342035 4134000 705.808354799797 -1608.11028504195 2101.77675672384 493.666471681892 206.037168543534 0.113058082046754 4134500 718.816852885886 -1595.46923843704 2140.51384269243 545.044604255392 254.876029590081 0.109840940376474 4135000 738.143024042563 -1595.68258204838 2198.06388025906 602.381298210679 201.136483079242 0.108546311794774 4135500 698.370984289002 -1537.03189645812 2079.62953734845 542.597640890327 159.720003330919 0.107624817512531 4136000 714.46909466074 -1632.59291218061 2127.56696112136 494.974048940745 172.088699205579 0.107861541604552 4136500 707.04505351908 -1519.10813480297 2105.45943433113 586.351299528159 197.528682822954 0.108620170058985 4137000 726.927123576953 -1551.78552194323 2164.6648439002 612.879321956967 137.615910212326 0.112540148927403 4137500 708.301914528383 -1694.19989789295 2109.20215179518 415.002253902236 285.797214877136 0.117407611952867 4138000 678.158698630536 -1624.6211001715 2019.44080210845 394.819701936951 119.44620086206 0.117737804261251 4138500 691.201211334107 -1629.8766249042 2058.27917779956 428.402552895362 95.2649228679402 0.11768655143082 4139000 675.296740816256 -1583.16517892566 2010.91838044558 427.753201519919 161.851992556989 0.117897086853325 4139500 671.06781206104 -1735.64205728639 1998.32535274464 262.68329545825 82.9447888803655 0.118795569076465 SHAKE stats (type/ave/delta/count) on step 4140000 Bond: 1 0.957186 7.7974e-07 1000 Angle: 1 104.52 6.33747e-05 500 4140000 707.771685062779 -1712.11155801256 2107.62321898863 395.511660976064 215.829925314624 0.121059729324632 4140500 722.633190491349 -1641.14803586868 2151.8782444035 510.730208534813 294.549285271329 0.122570692782191 4141000 714.6804420442 -1640.72688496581 2128.19631753961 487.469432573802 172.615372214753 0.123308681904544 4141500 704.229623535333 -1787.94156419105 2097.0755646025 309.13400041145 220.866673079098 0.125956685643019 4142000 736.222644886787 -1722.03187614508 2192.3453190572 470.313442912115 156.357099596972 0.127958488884907 4142500 692.596156800099 -1846.60561717808 2062.43308719633 215.827470018251 160.501441197535 0.132112358973263 4143000 717.431824826802 -1853.39104875537 2136.38946563994 282.998416884571 14.4554162480012 0.135913328989369 4143500 714.72410335646 -1935.71183182515 2128.32633347191 192.61450164676 268.387353930473 0.139118633422116 4144000 729.837644292631 -1895.31004562182 2173.33187759082 278.021831969008 175.663972434813 0.140833558285477 4144500 730.634782780829 -1894.98086189267 2175.70561988927 280.724757996601 147.353478156036 0.144007520717002 4145000 725.84678486939 -1939.80468714415 2161.44777970777 221.643092563612 209.059230145142 0.147996705880341 4145500 731.614287527976 -1951.16489467218 2178.62241776599 227.457523093811 9.06080223341689 0.151507364809901 4146000 686.321910800076 -2058.69537632361 2043.74945399882 -14.9459223247877 111.427303608759 0.15588915498718 4146500 718.983256080847 -2097.68779158912 2141.009362992 43.3215714028875 224.430669803296 0.157475130202802 4147000 689.270614095386 -1966.64352152267 2052.53018889153 85.8866673688672 221.195575020088 0.156261098768763 4147500 704.981792534155 -1946.35999746377 2099.31539544057 152.955397976801 98.9542480928319 0.154923682956994 4148000 692.900694863653 -1931.60865341996 2063.33994954666 131.731296126701 176.353342248426 0.152898243971988 4148500 694.329604244827 -1890.02204242935 2067.59499768316 177.572955253806 138.531651203141 0.149717871377079 4149000 694.416678302333 -1978.24317341697 2067.85428935764 89.6111159406678 77.004777340634 0.146315309221374 4149500 711.22226227824 -1993.8017511214 2117.89844871553 124.096697594133 226.551065334541 0.142766813001328 SHAKE stats (type/ave/delta/count) on step 4150000 Bond: 1 0.957213 8.23395e-07 1000 Angle: 1 104.52 4.60569e-05 500 4150000 713.358431685532 -1848.69921262212 2124.25959643805 275.560383815937 168.83647638487 0.138639016354907 4150500 694.429275493445 -1842.39592166742 2067.89180164167 225.495879974255 126.418044560278 0.138047554926069 4151000 683.274475759563 -1802.92564988725 2034.67471282833 231.749062941085 87.6337667116806 0.138310776949099 4151500 736.45488322764 -1966.47686535563 2193.03688517923 226.560019823598 149.115651558812 0.141174229793604 4152000 723.727764011861 -1912.41405076303 2155.13769743815 242.723646675123 136.21668868007 0.144102801467238 4152500 732.608593066432 -1955.75376760282 2181.58328987185 225.829522269029 108.484310029943 0.147304768262468 4153000 720.586387227824 -1861.42833725577 2145.78321379695 284.354876541178 204.274817867071 0.149926142235723 4153500 682.495844477768 -1877.28856033978 2032.35608183026 155.067521490483 74.0981961379243 0.151109127882809 4154000 704.004099402846 -1927.35345220265 2096.40399224646 169.050540043816 46.1456573455587 0.151346668941029 4154500 709.505361070138 -2022.36955120732 2112.78581009594 90.4162588886206 243.591453427588 0.155084369556115 4155000 682.310265947113 -2047.77363046536 2031.80346065537 -15.9701698099848 310.973494256178 0.162006240797652 4155500 698.548075578314 -2134.78537744845 2080.15688496791 -54.6284924805486 182.908652930225 0.169111185465491 4156000 713.662692840831 -2174.36008307921 2125.16563420288 -49.1944488763238 277.406554526399 0.171519814552984 4156500 703.245359690635 -2042.63510194736 2094.14459494593 51.5094929985698 161.364228356363 0.169380235685109 4157000 690.622298605536 -2022.69685308449 2056.55527454904 33.8584214645552 254.056400838963 0.165298309516073 4157500 683.886554027891 -1957.92171306104 2036.4973773929 78.5756643318575 165.973400223279 0.160511729741394 4158000 660.152337613288 -1981.01327086585 1965.82093376619 -15.1923370996574 100.544091955701 0.156816602976561 4158500 720.931081651751 -1875.07490344826 2146.80965493136 271.734751483106 188.372758193851 0.152668365185665 4159000 703.838029705906 -1937.62138347972 2095.90946504704 158.288081567318 233.295378745106 0.149095762387462 4159500 704.206260999694 -1935.26866692358 2097.00599496075 161.737328037174 160.642151958401 0.145856921649645 SHAKE stats (type/ave/delta/count) on step 4160000 Bond: 1 0.957195 2.2262e-07 1000 Angle: 1 104.52 3.01845e-05 500 4160000 710.451407698364 -1957.59451694565 2115.60297540783 158.00845846218 208.31730135885 0.145513367841938 4160500 678.299915757923 -1935.67795059472 2019.86132259957 84.1833720048458 199.649515259591 0.144894162386253 4161000 697.273546501729 -1947.80487277684 2076.36155501648 128.556682239644 124.878960668446 0.144977059668604 4161500 680.841695439439 -1938.52100833026 2027.43030845669 88.9093001264341 83.6953280240005 0.148460108087479 4162000 681.97153476721 -1959.09061537821 2030.79477704337 71.7041616651618 231.919832597035 0.152417515252559 4162500 689.304893857208 -2033.88029637176 2052.63226816863 18.7519717968648 331.700496690001 0.15594526412944 4163000 696.808418450743 -1969.31428702225 2074.97648310594 105.662196083687 219.351087903471 0.157719860984865 4163500 680.665719952382 -1965.06912271935 2026.90628350582 61.8371607864754 120.332478910698 0.159461065002991 4164000 713.091235240385 -2102.4139033459 2123.46393105088 21.0500277049814 90.902774548192 0.164293377808454 4164500 712.806092584694 -2168.88020057987 2122.61482491321 -46.2653756666627 40.0837725126337 0.170984635067609 4165000 704.447567561649 -2144.13091633036 2097.72456469673 -46.4063516336287 221.93705457718 0.173892329805772 4165500 694.331657445229 -2189.71645673809 2067.60111176335 -122.115344974738 -5.52664547402942 0.17529697580009 4166000 712.972814077384 -2177.04826859132 2123.11129304907 -53.9369755422472 196.488658092053 0.177364520352775 4166500 738.798154048911 -2271.70199479549 2200.01474554793 -71.6872492475604 142.844802260587 0.178803385263039 4167000 705.381646179545 -2107.41571013034 2100.50609131751 -6.90961881282828 400.531406923277 0.177039282446495 4167500 707.73276063239 -2054.5085040835 2107.50730868166 52.9988045981609 147.570710967578 0.171189698442591 4168000 691.948231499957 -2067.35317148994 2060.50367629226 -6.84949519767906 150.638228023028 0.167337989127865 4168500 725.140525760535 -2087.21339858181 2159.34466068244 72.1312621006309 206.58779022642 0.164281083869465 4169000 708.893382115779 -1868.83402436955 2110.96344127142 242.129416901866 251.917078146284 0.160289198378545 4169500 762.310758742395 -1994.41632253156 2270.03126731157 275.614944780017 175.041717350066 0.156445765790011 SHAKE stats (type/ave/delta/count) on step 4170000 Bond: 1 0.957202 3.4029e-07 1000 Angle: 1 104.52 2.61723e-05 500 4170000 692.116262224962 -1979.75346541928 2061.00404309839 81.2505776791149 153.017007674882 0.154700876516159 4170500 712.211741909538 -2044.65917684634 2120.84495009395 76.1857732476046 88.7776280262283 0.153840452018937 4171000 699.028705565395 -1949.49614629927 2081.58811899703 132.091972697766 101.804599211108 0.151609445783937 4171500 696.182760575701 -2026.82033658631 2073.11338079143 46.2930442051252 205.641205007561 0.148953877254055 4172000 699.934058582574 -1948.91797396388 2084.28410568406 135.366131720185 168.462934873625 0.146479746249019 4172500 719.127957408949 -2011.14985135753 2141.44025883789 130.290407480357 260.033234015612 0.145902531097096 4173000 743.248637670602 -2002.72104957088 2213.26752580852 210.546476237644 161.885101849264 0.145635090275185 4173500 702.226723237908 -1921.61486900847 2091.11126953212 169.496400523653 261.558574135273 0.146653340815869 4174000 710.797066136994 -1976.65103038097 2116.63228721341 139.981256832445 122.467849293602 0.146754184180001 4174500 721.084607422273 -1915.26705171461 2147.26682845991 231.999776745299 184.506854091569 0.147118819431983 4175000 718.656245535494 -1936.15207086673 2140.03558142828 203.883510561551 155.547093612089 0.149881178807588 4175500 721.801017619248 -1969.14467209431 2149.40017569226 180.25550359795 156.3946456326 0.157565635594449 4176000 675.751696559815 -2115.00858887326 2012.27316096164 -102.735427911628 131.718946159874 0.163128873163552 4176500 730.405746423931 -1991.16940205263 2175.02358872869 183.854186676061 177.13443306613 0.165697300581693 4177000 718.054145211241 -2015.62165949646 2138.24262947734 122.620969980871 75.6778737434753 0.16861088218052 4177500 706.207604789679 -2060.57295940589 2102.96565501776 42.3926956118726 294.14180166428 0.170161442867606 4178000 676.176247334167 -2034.07664831107 2013.53740067134 -20.5392476397269 62.9178521545547 0.167325391315103 4178500 702.196860679042 -2083.83321931386 2091.02234393115 7.18912461728542 177.702573468044 0.16792208687228 4179000 697.516510638334 -2051.35776686209 2077.08506072673 25.7272938646397 161.218813124905 0.168213460834356 4179500 716.956652316369 -2048.37788003084 2134.97448304435 86.5966030135137 177.544292046108 0.170881674608608 SHAKE stats (type/ave/delta/count) on step 4180000 Bond: 1 0.957176 7.03345e-07 1000 Angle: 1 104.52 9.51364e-05 500 4180000 731.085240152768 -2198.61342535358 2177.04700502278 -21.566420330797 292.450917839589 0.177570735390015 4180500 715.246014449497 -2196.56484878734 2129.88049558541 -66.6843532019275 138.876748470527 0.181675554803621 4181000 709.691942367779 -2125.46302443031 2113.34141733968 -12.1216070906285 327.978647082437 0.186480541155214 4181500 730.734270333545 -2193.19327278023 2176.00187683276 -17.1913959474768 255.123780502793 0.189975223963931 4182000 738.684907794405 -2052.18327334157 2199.67751753995 147.494244198376 274.845366771561 0.192522873670659 4182500 672.37322235566 -2085.02101834155 2002.21264169009 -82.8083766514596 283.765051137955 0.195929464573831 4183000 715.530751921314 -2177.09060380649 2130.7283951547 -46.3622086517871 214.774969391358 0.197204826026367 4183500 707.893137372858 -2192.29074917945 2107.98488322884 -84.3058659506164 -74.5805008864276 0.192219280518914 4184000 675.978013123495 -2078.59429857118 2012.94709304245 -65.6472055287329 281.749853143777 0.182324451486772 4184500 720.1229833507 -1996.65480737958 2144.40327618174 147.748468802162 60.9092944133776 0.178063262021844 4185000 729.146991805775 -2097.09712206621 2171.27523242082 74.17811035461 271.973287670267 0.178274974025786 4185500 713.327095781334 -2024.85367090262 2124.16628346627 99.3126125636468 211.830582314191 0.17603652863965 4186000 741.226748837071 -2107.14987824046 2207.24668612011 100.096807879645 321.032984180369 0.17789175537588 4186500 733.245997375255 -2154.12504936494 2183.48137106034 29.356321695393 178.642175165212 0.178426950794978 4187000 715.010411438071 -2146.99039540542 2129.17891004897 -17.8114853564566 141.853618378252 0.180337743190966 4187500 711.767293909276 -2190.35061010552 2119.52145984313 -70.8291502623979 170.022465833941 0.186473496433031 4188000 733.309585803986 -2140.68834283939 2183.67072654273 42.9823837033418 388.331110112408 0.192923630581343 4188500 737.57754182979 -2275.95864881064 2196.37997079119 -79.5786780194449 138.2304891482 0.19525156963673 4189000 704.882301961226 -2229.34649080657 2099.0191295034 -130.327361303162 165.165094216328 0.196127382594469 4189500 704.159424463883 -2313.03712425073 2096.86652375491 -216.170600495819 291.937761929041 0.197553386330373 SHAKE stats (type/ave/delta/count) on step 4190000 Bond: 1 0.957216 4.49304e-07 1000 Angle: 1 104.52 3.86061e-05 500 4190000 696.468185633585 -2288.21304256908 2073.96332787461 -214.24971469447 102.392015252399 0.197038951604059 4190500 687.538350538011 -2322.13329567701 2047.37180381908 -274.761491857924 182.446240360894 0.192473599518886 4191000 717.608864913629 -2173.43387584089 2136.91666078713 -36.5172150537596 56.1247047893426 0.184936815403216 4191500 697.771989793603 -2184.45242912589 2077.84583402548 -106.606595100402 149.961002144216 0.179052570723127 4192000 731.066465185875 -2147.33146482494 2176.99109637739 29.6596315524525 305.255716490528 0.175138385880235 4192500 718.814339990943 -2153.10565268064 2140.50635972039 -12.5992929602503 245.784286914121 0.170983332942911 4193000 696.821934461633 -2078.12114007605 2075.01673147837 -3.10440859767823 255.346934081437 0.166840084053847 4193500 721.275226571751 -2000.85754258437 2147.83445973692 146.976917152555 222.859430077871 0.166735887251979 4194000 737.310274123065 -2079.3867902573 2195.58409319921 116.197302941916 300.040709054863 0.166619794636819 4194500 726.627671902101 -2014.51002205838 2163.77312794687 149.263105888485 296.304165229729 0.165014416100259 4195000 721.396251105145 -1933.85187353777 2148.19485013121 214.342976593448 182.199154333484 0.162933846030941 4195500 721.739356276998 -1905.42736287836 2149.21655874434 243.789195865972 163.668653558338 0.158689738274918 4196000 679.715836913502 -1973.21551317214 2024.07769401811 50.8621808459659 69.6235379623117 0.152391233120871 4196500 686.236815663454 -1993.27673565656 2043.49605521281 50.2193195562522 200.735081233778 0.148762261034737 4197000 701.302439255392 -1931.91005108711 2088.35890966296 156.448858575857 192.467332244204 0.14433411451816 4197500 698.635347712812 -1867.95964198034 2080.41676648185 212.457124501504 167.895844959843 0.141227126086344 4198000 720.527901758439 -1882.63287839649 2145.6090540561 262.976175659607 255.51728582422 0.139822100041027 4198500 686.288133461354 -1941.82385363911 2043.64887085193 101.82501721282 92.030003504478 0.139875699019513 4199000 703.914764786396 -1879.95437041562 2096.13796901346 216.18359859784 83.0273898392588 0.142012070350691 4199500 703.389537805984 -1832.62657583169 2094.57393275357 261.947356921886 184.810047634079 0.143268944381607 SHAKE stats (type/ave/delta/count) on step 4200000 Bond: 1 0.957185 3.81819e-07 1000 Angle: 1 104.52 4.44815e-05 500 4200000 691.066269382261 -1831.17571819855 2057.87734370966 226.701625511107 208.592540792328 0.145433844830363 4200000 691.06627 -1831.1757 2057.8773 226.70163 208.59254 0.14543384 15.367744 14.648462 15.272956 4200500 709.249273236475 -1852.86846994178 2112.02322425686 259.154754315085 178.100159279793 0.149410816523225 4201000 710.221242090242 -1957.58723126126 2114.91758152993 157.330350268666 120.375901712027 0.154870856211023 4201500 700.266296868354 -1917.38001122711 2085.27345456609 167.893443338987 246.15249662268 0.15836408997839 4202000 675.469653662974 -1965.31821543282 2011.4332853765 46.1150699436782 245.991685320788 0.159528353303427 4202500 674.673954393509 -1945.4113780893 2009.06382882568 63.6524507363813 140.30991104135 0.158923512088834 4203000 661.081491742344 -1913.24715875249 1968.58779610012 55.3406373476309 131.18392416952 0.156923471183289 4203500 659.57439692053 -1984.49735592993 1964.09992507234 -20.3974308575921 110.515468874227 0.153620845754479 4204000 719.509578953118 -1888.56571428315 2142.57666263071 254.010948347559 201.899958954475 0.145808306286045 4204500 702.931142901228 -1852.73637893315 2093.20891100275 240.472532069597 155.232122454241 0.139888451134025 4205000 685.507921457331 -1897.1543012258 2041.32553273299 144.171231507192 226.851274590343 0.137466488716175 4205500 684.013116375185 -1852.70585158722 2036.87425845135 184.168406864129 139.744220735278 0.135266293429127 4206000 689.952317739449 -1910.24269503522 2054.5601859358 144.317490900579 174.43915454127 0.133084071768492 4206500 748.682987477915 -1803.75048733118 2229.45009156485 425.699604233669 231.026140176889 0.131882377758074 4207000 716.591837623594 -1750.60056712556 2133.88812718504 383.287560059479 96.5207100499707 0.12885337380358 4207500 722.85983473747 -1851.49161438931 2152.55315226666 301.061537877357 186.571794254311 0.128479639994123 4208000 697.264074877053 -1797.88653871525 2076.33335013558 278.446811420321 161.92152399512 0.127329217206081 4208500 715.999872253961 -1851.38133230063 2132.12535539831 280.744023097677 176.154213115652 0.12330768212248 4209000 705.394007438957 -1674.0134929501 2100.54290103723 426.529408087133 157.2927537194 0.118365006136453 4209500 683.920045641159 -1638.21081080425 2036.59710969818 398.386298893929 138.789450004589 0.116464077507728 SHAKE stats (type/ave/delta/count) on step 4210000 Bond: 1 0.95721 4.8054e-08 1000 Angle: 1 104.52 2.67966e-06 500 4210000 674.135080875537 -1692.34352035914 2007.45915550723 315.115635148097 146.683042080349 0.114444749772408 4210500 714.647268347943 -1677.68961784775 2128.0975319369 450.40791408915 130.585844093074 0.114253714216203 4211000 707.851771702537 -1675.25728495751 2107.86170332623 432.604418368719 152.858549127535 0.115325326253108 4211500 681.08133933155 -1690.71614361775 2028.1439270458 337.427783428048 127.52706497918 0.117082743654037 4212000 663.058245462409 -1645.54006599169 1974.47423112791 328.934165136214 130.898636271909 0.121513228205765 4212500 682.969253140408 -1739.32380656098 2033.76581198832 294.442005427343 215.340702557379 0.128263160713824 4213000 723.624016869161 -1749.88790848412 2154.82875616306 404.940847678934 220.450466069999 0.132329372093404 4213500 727.449917231008 -1792.13443140747 2166.2216341297 374.087202722229 258.291513215551 0.135898682623911 4214000 705.097863574618 -1745.71887924631 2099.66103517877 353.942155932466 252.532579525745 0.137792474946095 4214500 686.427915162213 -1776.9733406741 2044.06511688796 267.091776213857 101.500537959773 0.140063570061416 4215000 704.06303738938 -1808.45571695362 2096.5794995061 288.123782552484 133.7845408608 0.142650464898891 4215500 668.456507926179 -1832.63604623784 1990.54933493745 157.91328869961 93.4144092660633 0.145409139662596 4216000 699.635967425651 -1914.46110150332 2083.39644112081 168.935339617493 89.9514900966639 0.149901988145745 4216500 685.189270118654 -1894.04451358574 2040.37664345933 146.33212987359 191.751277397804 0.154892139255802 4217000 703.732318319177 -2093.47657964901 2095.59467458864 2.11809493963483 59.0386034546336 0.158743990180402 4217500 672.623763727422 -2105.4683236671 2002.95871111274 -102.509612554359 164.380982980198 0.161775394134076 4218000 687.365949885285 -2136.12500720871 2046.85842411441 -89.2665830942994 31.6485054802128 0.16401330231049 4218500 663.112291744438 -2157.23851753567 1974.63517172684 -182.603345808827 85.8048506230003 0.164773348236905 4219000 691.725901912534 -2140.72361300387 2059.84161674593 -80.8819962579364 319.044954259842 0.165321756511746 4219500 709.902941599913 -1983.77810931917 2113.96973702274 130.19162770357 115.087639082447 0.16402420244206 SHAKE stats (type/ave/delta/count) on step 4220000 Bond: 1 0.957196 1.05779e-06 1000 Angle: 1 104.52 8.37061e-05 500 4220000 710.190927253403 -2076.40235303553 2114.82730912239 38.4249560868598 234.389059628656 0.166351687897116 4220500 710.593760233561 -2101.15388923549 2116.02687694952 14.8729877140299 327.483243385345 0.170905966367361 4221000 721.50255480129 -2064.51931043584 2148.51140438591 83.9920939500685 298.332768078831 0.177770935119213 4221500 692.360770908508 -2157.10682331036 2061.73214820568 -95.374675104681 36.4201001321248 0.18695814400411 4222000 706.250742113576 -2154.89656886627 2103.09411060219 -51.8024582640801 93.8913735597667 0.191733768414533 4222500 714.533767014308 -2160.45735544113 2127.75954434683 -32.6978110943051 302.784133244266 0.194140628118329 4223000 704.853557497755 -2120.57319267964 2098.93353339959 -21.6396592800511 37.8002653482487 0.193625171567096 4223500 719.2146886705 -2118.92565724513 2141.69852972455 22.7728724794238 215.914891226398 0.195318568919563 4224000 728.938730987806 -2219.85082367801 2170.65506726753 -49.1957564104764 152.916343635384 0.195779818065147 4224500 710.429928153285 -2148.03659224704 2115.53901299043 -32.4975792566161 217.386104442065 0.193084423590604 4225000 689.743686590674 -2106.88780847446 2053.93891800062 -52.9488904738464 340.065716723801 0.190706174519784 4225500 702.123969934513 -1950.18489414177 2090.80528774077 140.620393598996 205.252369404518 0.183592097504247 4226000 709.369358004106 -1975.12532965966 2112.38081618919 137.25548652953 232.616037925442 0.175556808050761 4226500 715.258684120099 -2091.22527707432 2129.91822370099 38.6929466266688 113.166229691871 0.170834211770785 4227000 718.935621707789 -2113.90532972103 2140.86751596309 26.9621862420599 223.541610023355 0.170096831955829 4227500 695.286247917735 -2070.90012034454 2070.44371918456 -0.456401159980032 182.245965503535 0.169904871397007 4228000 716.270391041323 -2137.1081810278 2132.93091415327 -4.17726687453342 202.332023770371 0.171945546364426 4228500 733.815689737302 -2118.95341696091 2185.17781763382 66.2244006729056 91.1379881662459 0.172957304364202 4229000 685.918599679713 -2236.87873415911 2042.54846235181 -194.330271807301 85.6663849771997 0.173981809949579 4229500 697.000954098387 -2216.47307349449 2075.54982138722 -140.923252107266 86.3253913988886 0.180078560670791 SHAKE stats (type/ave/delta/count) on step 4230000 Bond: 1 0.957182 2.43654e-07 1000 Angle: 1 104.52 2.70753e-05 500 4230000 714.634389173728 -2242.42913203867 2128.05917995533 -114.369952083336 336.635327175203 0.187273985845001 4230500 692.098841923442 -2225.12994271112 2060.95216841516 -164.177774295963 261.753682032705 0.192336159841124 4231000 662.099984797509 -2136.46931969609 1971.62069450047 -164.848625195623 -17.3047317229789 0.19548968253598 4231500 680.308222400406 -2232.98117576691 2025.84171684234 -207.139458924573 259.476288716262 0.199583359483331 4232000 687.930362744696 -2264.97362312424 2048.53914923057 -216.434473893668 202.013280785236 0.200109282059068 4232500 708.659259213826 -2285.34082194891 2110.26626324824 -175.07455870067 314.983957633075 0.196680893555642 4233000 721.183450567263 -2223.1360555693 2147.56116646723 -75.5748891020717 136.881334553226 0.188802919416408 4233500 715.221023177113 -2143.68774233906 2129.80607584376 -13.8816664952974 77.1620268708639 0.183079495142771 4234000 692.84826723772 -2074.40591169107 2063.18382902917 -11.2220826618991 69.6159829524899 0.179721800189893 4234500 716.359080746936 -2115.24284940269 2133.19501695193 17.9521675492392 48.2556194238971 0.176464248670463 4235000 727.925725800813 -2176.87739122133 2167.63851080149 -9.23888041984219 278.231008927515 0.174795412929701 4235500 702.223763248589 -2135.68970567494 2091.10245518937 -44.5872504855624 170.884071334682 0.17151801903434 4236000 681.530988362543 -2062.25567774608 2029.482905078 -32.7727726680828 146.009194185921 0.167889708054042 4236500 684.153482973923 -2053.93804625588 2037.29224621338 -16.6458000425023 176.112259038291 0.164670228807709 4237000 672.185645739183 -2002.02476922568 2001.65407055681 -0.370698668870091 133.520981697166 0.161535513650914 4237500 687.368530074457 -2029.84076111336 2046.86610747717 17.0253463638105 74.5402416810228 0.160573206327693 4238000 709.114869525842 -2029.29009359313 2111.62299295738 82.332899364249 161.933578345723 0.157978772123523 4238500 705.302308015558 -1977.66783032306 2100.26983581295 122.60200548989 337.553005104365 0.155793864768869 4239000 707.07495407312 -2041.67366466083 2105.54847307524 63.8748084144077 169.306190992711 0.154006130343204 4239500 702.15024088633 -2038.90396759465 2090.88351814925 51.9795505546022 97.020915894963 0.152970709629307 SHAKE stats (type/ave/delta/count) on step 4240000 Bond: 1 0.957199 2.15799e-07 1000 Angle: 1 104.52 2.20358e-05 500 4240000 695.322312081577 -1894.83398015671 2070.55111210616 175.717131949453 201.128002530666 0.153879201393404 4240500 695.07555969551 -2005.78066884322 2069.8163256359 64.0356567926756 244.229066510864 0.153159775002514 4241000 721.00144513309 -2097.37208544946 2147.01918536352 49.6470999140615 160.799809964846 0.150491270207034 4241500 693.457360869395 -1915.683105743 2064.99760585544 149.314500112447 158.695194740599 0.144001352851876 4242000 693.38304793726 -1885.19573499801 2064.77631463322 179.580579635209 126.590286491012 0.137856952978805 4242500 708.780827422022 -1835.94393364069 2110.62827261325 274.684338972558 102.589906431583 0.133854513268945 4243000 698.857692267643 -1840.83224605688 2081.07887059857 240.246624541686 115.167840691136 0.13219569071502 4243500 713.037679781496 -1888.94192121678 2123.30445203944 234.362530822667 165.229330090817 0.131889570141004 4244000 680.955171310992 -1901.53836507607 2027.76822022503 126.229855148964 5.45712543250605 0.130627191516987 4244500 691.726774965265 -1879.40401388248 2059.84421654788 180.4402026654 105.017083888257 0.128525669177479 4245000 712.017356129342 -1883.25739678827 2120.26610243385 237.008705645575 119.079380568394 0.125861997885626 4245500 708.168795261385 -1814.2213546525 2108.80574534952 294.584390697015 139.948224043015 0.121674991133672 4246000 688.851433120671 -1741.62895928876 2051.2819395282 309.652980239441 174.59048109601 0.117660063888294 4246500 745.007268435425 -1831.12897545035 2218.50442792229 387.375452471934 100.485592415498 0.117121267882804 4247000 709.799228519986 -1760.94931107242 2113.66089718077 352.711586108344 232.618400038992 0.118014482607502 4247500 714.606358814611 -1784.75774088826 2127.97571033235 343.217969444092 180.677851475365 0.119462308702127 4248000 705.389842388236 -1733.08628749163 2100.53049822741 367.444210735777 152.213211415088 0.119663531288216 4248500 732.45643799112 -1795.83612630821 2181.13019803958 385.29407173137 146.713170045817 0.119892569098933 4249000 701.520883339657 -1701.31711923559 2089.00939884438 387.692279608787 188.304249586156 0.121591630792725 4249500 701.373135041203 -1691.2830366042 2088.56942964109 397.286393036889 206.438810526486 0.123804915623536 SHAKE stats (type/ave/delta/count) on step 4250000 Bond: 1 0.95718 1.66044e-07 1000 Angle: 1 104.52 1.73765e-05 500 4250000 710.141365048088 -1749.67234695815 2114.6797213382 365.007374380056 225.201521779232 0.126792468502026 4250500 700.148263726786 -1739.14964109311 2084.92197202585 345.772330932741 228.324171784863 0.131434652209737 4251000 718.582483688526 -1756.82967249984 2139.81593124359 382.986258743742 328.273659094439 0.137757632600308 4251500 699.510779386278 -1873.06393282128 2083.02365251667 209.959719695393 99.9558522278155 0.139626217873173 4252000 669.102117878415 -1867.58352198135 1992.47185113081 124.888329149469 197.374440497465 0.141004504573174 4252500 655.089264828632 -1913.25400796882 1950.74396758405 37.4899596152293 307.671837811981 0.142381907448664 4253000 726.523370038822 -1850.18442621948 2163.46253480862 313.278108589139 292.266179835968 0.143474990401544 4253500 706.777173112302 -1938.39030412167 2104.66173222301 166.271428101346 210.969493924986 0.143989130846846 4254000 686.600148389151 -1966.21059188131 2044.57799802722 78.3674061459126 165.350965558815 0.143959053025029 4254500 691.794013830947 -1958.74976470409 2060.04444240817 101.294677704073 111.692281374129 0.14448082573655 4255000 725.884344331701 -2041.00109220918 2161.55962537287 120.558533163692 246.013860781405 0.14625052878235 4255500 713.009539778579 -2016.65513704292 2123.22065591594 106.565518873029 182.305617896586 0.147992685404069 4256000 712.320821641017 -2030.9950962099 2121.16977090783 90.1746746979347 174.154069878529 0.151778262679225 4256500 710.980991224877 -2075.58462098269 2117.17998471807 41.5953637353864 20.9901868499805 0.158230238827405 4257000 691.917350420553 -2115.18651728278 2060.41171771105 -54.7747995717291 175.891003659906 0.164552283514668 4257500 705.793211831285 -2184.38213150462 2101.73166354943 -82.6504679551895 95.1532389475626 0.165954821839227 4258000 697.692922567343 -2196.78594814677 2077.6103853272 -119.175562819563 159.338031222084 0.167066995508452 4258500 694.532365588272 -2159.77623798466 2068.1987863404 -91.5774516442621 206.548116776152 0.16351583382566 4259000 701.465356937114 -2068.55184068969 2088.8440506993 20.292210009613 113.052660483948 0.157978131803138 4259500 658.281571794734 -2048.36006572373 1960.2501126106 -88.1099531131233 230.191304444383 0.155032203434726 SHAKE stats (type/ave/delta/count) on step 4260000 Bond: 1 0.957203 2.13216e-07 1000 Angle: 1 104.52 2.67102e-05 500 4260000 652.384136718991 -2072.53717940675 1942.68855800135 -129.848621405406 208.799812494735 0.153166068163678 4260500 701.717725863267 -2101.30651866049 2089.59556226686 -11.710956393631 67.5268359783566 0.152632377633631 4261000 740.808304298878 -2111.33365098995 2206.00062973898 94.6669787490318 189.419582321534 0.152179231561741 4261500 716.078638144073 -2092.85157396711 2132.359906769 39.5083328018841 157.267437259329 0.150138967829153 4262000 702.900575259862 -2101.60768299317 2093.11788578649 -8.48979720667876 237.089979118664 0.148735103882895 4262500 700.012136997946 -2069.11192186783 2084.51660987237 15.4046880045385 85.8588950386282 0.146739800822579 4263000 692.69025676925 -2082.81253734352 2062.71330083595 -20.0992365075717 55.3047559489065 0.146465918886078 4263500 702.019047709477 -1919.21043609189 2090.49284727114 171.282411179247 180.136834776319 0.148319884240938 4264000 712.379352642692 -1934.87068055828 2121.34406623606 186.473385677775 247.670440908518 0.148473862577217 4264500 706.848220326334 -1931.74741021869 2104.87329869438 173.125888475687 157.241583135646 0.148722303136606 4265000 683.024522726979 -1894.46033767275 2033.93039537929 139.470057706546 109.151478405023 0.146678043510896 4265500 687.246668932716 -1934.84968109168 2046.50322580608 111.653544714396 162.232897080454 0.144435599995541 4266000 691.064289573145 -1888.6778677125 2057.87144817618 169.193580463681 131.668382393623 0.139730497704611 4266500 727.99723766853 -1770.10355809827 2167.85146093218 397.747902833906 118.176058863556 0.133588296173379 4267000 707.84372358975 -1746.7799776477 2107.83773742064 361.057759772938 118.971839065048 0.129622475125395 4267500 722.547796995989 -1709.71438116547 2151.62395715611 441.909575990644 202.714287198717 0.129918252213071 4268000 703.137249224171 -1813.94740162997 2093.82266043775 279.875258807775 167.59945270906 0.130868088782815 4268500 720.338520435879 -1891.79310211858 2145.04510881628 253.252006697702 143.138559108099 0.132593919229165 4269000 689.536430691646 -1828.58361784458 2053.32174532434 224.738127479758 106.030091233754 0.134618925756225 4269500 691.130901605869 -1752.30320397214 2058.06980743496 305.76660346282 176.923155325228 0.135171032912085 SHAKE stats (type/ave/delta/count) on step 4270000 Bond: 1 0.957194 1.54379e-07 1000 Angle: 1 104.52 1.56497e-05 500 4270000 673.474685043347 -1793.01680105876 2005.4926094882 212.475808429438 201.149470618625 0.136680608840966 4270500 675.985461906652 -1799.47079082463 2012.96927424674 213.498483422109 29.6905646785966 0.137546673290974 4271000 698.788121074928 -1848.0597521332 2080.87169946664 232.81194733344 193.621068893431 0.139483724732953 4271500 691.907618672705 -1912.17413672479 2060.38273822776 148.208601502968 176.868436521663 0.143207082605925 4272000 682.327274984706 -1896.00262502635 2031.85411066486 135.851485638516 138.542373083164 0.147245539122282 4272500 711.150088018562 -1886.84336986618 2117.68352609469 230.840156228508 117.698178305382 0.152090962191795 4273000 717.332954107017 -1837.96104823308 2136.09504551959 298.133997286503 403.805487486704 0.155759851696587 4273500 691.974740698757 -1843.99506416259 2060.58261615958 216.587551996987 305.752141301871 0.155368705556171 4274000 692.776113447675 -1853.45425265461 2062.9689673634 209.514714708798 237.982851085699 0.15448374136921 4274500 705.85237503968 -1920.10484740575 2101.90784148131 181.802994075566 182.828063115368 0.151110090621154 4275000 706.645061386669 -1857.01471580358 2104.26832606349 247.253610259902 187.580986273796 0.146973781398067 4275500 703.340229491955 -1906.8062723461 2094.42710101429 187.620828668182 256.2415204688 0.144492246535802 4276000 704.756225990874 -1843.27419917674 2098.64369679243 255.369497615693 109.087410644623 0.143058338506615 4276500 707.836793450562 -1907.94199150133 2107.81710064953 199.875109148205 194.233633577283 0.141561102134288 4277000 691.980305305277 -1854.75259219564 2060.59918660758 205.846594411941 270.172262461437 0.139838029404391 4277500 720.901634190685 -1866.86676632927 2146.72196542076 279.855199091496 149.262801245359 0.138125298567362 4278000 708.123285972597 -1864.73499445987 2108.67022645867 243.935231998805 109.003057167492 0.136704511996873 4278500 703.013689304408 -1755.31023038826 2093.45472009579 338.144489707528 252.205672406573 0.136612749664637 4279000 726.685125140225 -1711.584486306 2163.94421387929 452.359727573288 181.975909649113 0.135822688093058 4279500 698.487584601894 -1769.70024184107 2079.97675316957 310.276511328499 224.008680679617 0.1369698686182 SHAKE stats (type/ave/delta/count) on step 4280000 Bond: 1 0.957186 3.02992e-07 1000 Angle: 1 104.52 2.0487e-05 500 4280000 695.935701824566 -1808.36153760879 2072.37768201832 264.016144409525 108.921763870522 0.139740783550172 4280500 708.564810277156 -1868.97063116916 2109.98501044294 241.014379273783 259.803802590066 0.14423507202053 4281000 687.846379460044 -1878.79748981025 2048.28906134986 169.491571539613 132.544562299111 0.147697855295921 4281500 688.43332967281 -1918.31824170189 2050.03689885583 131.718657153941 168.088416113954 0.150350418003007 4282000 669.534934591261 -1906.79182700485 1993.76070539387 86.9688783890206 124.158436167122 0.153750388046561 4282500 689.257830147212 -2028.45197097895 2052.49212047686 24.0401494979114 249.834145160447 0.159532118914555 4283000 726.711629061161 -2047.33586537714 2164.02313803002 116.687272652888 223.875655138637 0.166228742952312 4283500 712.153622456824 -2043.03367314975 2120.67188028824 77.6382071384905 172.777202483806 0.171817434601212 4284000 700.072389024195 -2013.04617365059 2084.6960301179 71.6498564673088 488.773783917394 0.173632866639006 4284500 714.119082487097 -2037.47514704036 2126.52468463634 89.0495375959786 293.388529748872 0.173041160579481 4285000 694.335555441014 -1904.76863546683 2067.61271932918 162.844083862351 177.026335671731 0.170750703937544 4285500 717.542737980006 -2020.53012414487 2136.71974607064 116.189621925774 146.640434991619 0.172816349496053 4286000 677.627480156044 -2077.17912832166 2017.85892420231 -59.3202041193529 246.418071829923 0.173012672142879 4286500 661.839558938105 -2015.99935458071 1970.8451907615 -45.1541638192077 87.355446359032 0.171062326957664 4287000 680.828048713221 -2017.81169557671 2027.38967083633 9.57797525962224 2.71132298464721 0.169470651935177 4287500 679.998310884365 -2029.59420660854 2024.91885326807 -4.67535334046738 155.397931676094 0.169656939290083 4288000 684.283572339787 -2059.84484060553 2037.67963013086 -22.1652104746745 72.1521402967437 0.169957276842699 4288500 718.330923254455 -2065.89602617177 2139.0668272274 73.1708010556308 127.617780477916 0.173633995628688 4289000 720.793305345427 -2072.04342988226 2146.39938061782 74.3559507355631 308.290224979428 0.179610442538345 4289500 699.786230475037 -2179.29921661766 2083.84389882295 -95.4553177947082 280.645096424659 0.185088235657879 SHAKE stats (type/ave/delta/count) on step 4290000 Bond: 1 0.957191 1.40748e-07 1000 Angle: 1 104.52 1.21262e-05 500 4290000 702.170738970725 -2144.10721667798 2090.94455794432 -53.1626587336618 33.0415797282943 0.188274501675326 4290500 717.839947273415 -2089.10198001991 2137.60478459494 48.5028045750269 165.088260989373 0.189119167849809 4291000 737.890182817086 -2073.81166477055 2197.31096226477 123.499297494223 190.387250532393 0.190552195703717 4291500 710.058757669966 -2118.24949485504 2114.4337306722 -3.81576418284794 170.114596580572 0.192058843365829 4292000 697.444945229136 -2099.15152578438 2076.87195115865 -22.2795746257311 32.9916194495907 0.1905497258966 4292500 709.599669969961 -2046.13340310938 2113.06664589542 66.9332427860413 114.115366492475 0.187995673379831 4293000 726.637017385904 -2049.01737374329 2163.8009572018 114.783583458517 90.1299081897528 0.1833491130648 4293500 705.956160119867 -1940.27248821085 2102.21689572776 161.944407516912 310.091411550845 0.175063345390083 4294000 699.901800678184 -1957.98668149778 2084.18804715315 126.201365655375 234.414293504929 0.167762560373467 4294500 719.944869053064 -1997.66008761903 2143.87288221819 146.212794599159 79.7493046649945 0.164211232097875 4295000 742.43903575142 -1944.17923541241 2210.85666954086 266.677434128451 289.715294679 0.163974921119252 4295500 681.195617681768 -2027.03171400456 2028.48422845857 1.45251445401004 127.924253728311 0.164294854044723 4296000 709.292578508021 -2056.41958553257 2112.15217996072 55.7325944281497 73.1295067653343 0.165570577247588 4296500 703.455803476882 -2052.95362817855 2094.77126060598 41.8176324274259 160.514182473483 0.169761379947951 4297000 693.863315095423 -2106.3469555999 2066.20646821979 -40.1404873801116 110.784249977358 0.173293623648191 4297500 705.801454962847 -2107.75229149173 2101.75621018762 -5.99608130410843 139.209630888639 0.178017578297701 4298000 719.875634457401 -2187.48214714864 2143.66671341481 -43.8154337338301 37.0898397671046 0.186558219974691 4298500 708.004783092028 -2166.31005990528 2108.3173451159 -57.9927147893809 225.81295666852 0.194647730913678 4299000 698.987748300148 -2286.24187841418 2081.46615525499 -204.775723159193 346.80299790973 0.199825431527229 4299500 684.185183923089 -2222.36521088087 2037.38664622674 -184.978564654125 265.025342730523 0.202557013264284 SHAKE stats (type/ave/delta/count) on step 4300000 Bond: 1 0.957206 1.03141e-07 1000 Angle: 1 104.52 9.51642e-06 500 4300000 703.449299551083 -2230.9550652224 2094.75189302556 -136.203172196839 79.0877484628319 0.202094940804596 4300000 703.4493 -2230.9551 2094.7519 -136.20317 79.087748 0.20209494 15.329546 14.684977 15.244604 4300500 698.817487967816 -2158.26983228421 2080.95914905897 -77.3106832252424 4.65261939112936 0.198812037544063 4301000 706.592291722497 -2126.76296419118 2104.11118701453 -22.6517771766444 231.588458890278 0.198116656099495 4301500 715.581972075213 -2160.75296251796 2130.88092002665 -29.8720424913072 142.586499431382 0.195508409031955 4302000 709.124173162734 -2058.37814979755 2111.65069759936 53.2725478018069 12.7055692757544 0.191120949004337 4302500 698.046621767343 -2082.64388679645 2078.66364114711 -3.9802456493353 240.112031666091 0.18876422871285 4303000 711.580875015007 -2153.26307831032 2118.96633620889 -34.2967421014232 394.804150056096 0.190335827987963 4303500 684.694915308073 -2067.01503864307 2038.90453924947 -28.1104993936003 279.156262073324 0.192273876578047 4304000 737.565576340086 -2220.06440399581 2196.34433960608 -23.7200643897231 243.453339590027 0.195061490029323 4304500 699.320983872017 -2164.24791273189 2082.4584738847 -81.7894388471996 171.465234163388 0.196100028655388 4305000 692.840455231443 -2180.25097744106 2063.16056620846 -117.090411232603 302.636412837363 0.198255536484495 4305500 729.375540588509 -2279.72515104437 2171.9558116688 -107.769339375568 276.179721774404 0.202082231857244 4306000 723.273576371332 -2249.85416026223 2153.78520420176 -96.0689560604665 103.38083031785 0.206341606181936 4306500 711.700478052126 -2268.48218269888 2119.32249363001 -149.159689068871 106.479053099609 0.215489983268391 4307000 715.087619263253 -2294.16166483876 2129.40882176835 -164.752843070411 302.922530652606 0.226345766709729 4307500 727.684797221326 -2307.06138319382 2166.92106663275 -140.140316561075 215.623852059461 0.227709717493165 4308000 715.573122460454 -2237.13681770766 2130.85456738506 -106.282250322596 186.284752556978 0.225682205810292 4308500 694.117375995596 -2209.20702775439 2066.96301819705 -142.244009557337 230.725236485972 0.220498837550334 4309000 701.392944196395 -2273.42454398582 2088.62841792264 -184.796126063176 38.6702891952607 0.215905863803057 4309500 706.899454990248 -2181.30273994082 2105.02586677468 -76.276873166144 214.086976525895 0.212103299774982 SHAKE stats (type/ave/delta/count) on step 4310000 Bond: 1 0.957212 7.48384e-07 1000 Angle: 1 104.52 9.31168e-05 500 4310000 708.76101254603 -2206.93435109709 2110.56926729614 -96.3650838009512 1.01076938669455 0.205818727262969 4310500 651.732975479764 -2184.91633924555 1940.74951102326 -244.166828222296 78.1210177027709 0.201522031020896 4311000 688.220512216167 -2199.9554289849 2049.40316481067 -150.552264174228 106.520446374913 0.199719603677583 4311500 705.929497897295 -2232.1328001471 2102.13750018179 -129.995299965318 181.347773286614 0.199133522704287 4312000 725.98206489863 -2145.6487842257 2161.85062053442 16.2018363087154 17.2327246103414 0.197518126108835 4312500 746.981550636146 -2229.92045817603 2224.38350318751 -5.53695498852176 309.414526841999 0.198034962379417 4313000 722.36958302791 -2228.64906969 2151.093266391 -77.5558032990011 287.215049816235 0.198261771198804 4313500 702.55439820511 -2242.03260125178 2092.08702963065 -149.94557162113 147.070207531177 0.199042028162886 4314000 696.060975115453 -2183.09509052165 2072.75072448691 -110.344366034739 281.851682429895 0.19848392412029 4314500 688.778188211177 -2330.34693395265 2051.06382869503 -279.283105257623 196.837280794421 0.19488718279903 4315000 692.303609576658 -2088.54791373268 2061.5619315203 -26.9859822123772 161.616466456375 0.187884398518638 4315500 702.582941177861 -2206.79129692753 2092.17202572951 -114.619271198022 208.921078262611 0.183112240385493 4316000 705.14303097567 -2074.14208539119 2099.79553598632 25.6534505951258 41.8346749528354 0.179278387117361 4316500 718.889216051093 -2071.12310288753 2140.72932784168 69.606224954151 133.473613143517 0.179462111106082 4317000 692.311615152257 -2078.35590058599 2061.5857707574 -16.7701298285901 192.235525182451 0.178191573798956 4317500 697.783076133542 -2068.01086458717 2077.87884725272 9.86798266555343 37.4351663092119 0.175312655517271 4318000 678.216934901381 -2031.22333998729 2019.6142197786 -11.6091202086961 -18.2305461613901 0.170248720627115 4318500 726.453359768149 -1931.34685617076 2163.25405617751 231.907200006749 292.351682294678 0.166930053758758 4319000 710.498788885933 -1890.79214115731 2115.74406849359 224.951927336282 245.254730633008 0.164762046869004 4319500 714.156268480737 -1835.21470547237 2126.63541817552 291.420712703153 112.072940448266 0.160701774837485 SHAKE stats (type/ave/delta/count) on step 4320000 Bond: 1 0.957211 6.87656e-07 1000 Angle: 1 104.52 5.73279e-05 500 4320000 701.006484352824 -1775.12113521743 2087.47760650039 312.356471282962 236.247517582556 0.15592397812979 4320500 692.78087827527 -1759.87094834031 2062.98315620634 303.112207866025 265.149422972151 0.150875357323638 4321000 696.846548821749 -1828.8638179127 2075.09002883965 246.226210926949 107.982506444889 0.146170730616207 4321500 693.928033931077 -1831.70037107063 2066.39918986098 234.698818790344 49.3758302378252 0.141128012125505 4322000 719.414646889281 -1827.50510974664 2142.2939711552 314.788861408562 163.685371004558 0.136423849119784 4322500 700.997767430648 -1771.03414870297 2087.45164899465 316.417500291682 185.572868761869 0.132523967085808 4323000 695.991129169639 -1670.70778493429 2072.54273518717 401.834950252879 169.400046262457 0.130402195205759 4323500 700.482728355001 -1721.0459848361 2085.91795057548 364.871965739377 58.4382686916805 0.128529055013114 4324000 727.332220467373 -1647.50217864135 2165.8711532655 518.368974624155 187.414021652494 0.127553429350412 4324500 725.450643551979 -1681.14860704092 2160.26813850963 479.119531468706 111.74094066756 0.124729651794045 4325000 709.190303595747 -1636.3724049108 2111.84762273643 475.475217825633 223.288935454418 0.122662657514154 4325500 695.030062191363 -1598.50284655748 2069.68084183771 471.177995280229 171.807322333549 0.119967166434786 4326000 692.531989864419 -1592.70058973863 2062.24200901902 469.541419280399 205.533616542842 0.117300380389717 4326500 697.31922713632 -1611.31717807938 2076.49758414587 465.180406066492 119.639001157782 0.115872079309776 4327000 696.93832727532 -1533.15339745662 2075.36332940229 542.209931945671 167.011647959025 0.116419581217088 4327500 710.164281918878 -1583.82192037332 2114.74796386613 530.926043492813 160.489915762152 0.117169700577316 4328000 711.722062172446 -1592.23128799698 2119.38676745462 527.155479457646 60.3455938849544 0.118508138671399 4328500 730.127030195254 -1666.8031591795 2174.19361939328 507.390460213784 75.4744484426176 0.120802017751135 4329000 708.678215871222 -1668.2719675816 2110.32271293692 442.050745355325 186.858595418526 0.12333840347312 4329500 703.374223380126 -1651.58410302889 2094.52832900846 442.944225979574 196.862071163316 0.12730377779589 SHAKE stats (type/ave/delta/count) on step 4330000 Bond: 1 0.957187 1.65174e-07 1000 Angle: 1 104.52 1.67689e-05 500 4330000 689.810348235448 -1798.87800151154 2054.13742499561 255.259423484068 165.221710015711 0.131672890722906 4330500 680.617497188753 -1756.94730090045 2026.76268435026 269.815383449805 101.623130540864 0.133845379263887 4331000 713.695528016687 -1738.72330275177 2125.26341174964 386.540108997879 203.250633337845 0.134302443510802 4331500 684.593184887534 -1695.285027456 2038.6016034286 343.316575972592 221.960143687789 0.134732971181574 4332000 696.438187986136 -1708.29962196002 2073.87400000291 365.574378042892 154.786584011823 0.13567978493497 4332500 694.838782860898 -1664.05814243523 2069.11124465445 405.053102219222 182.867499744802 0.137802099957267 4333000 696.195864715254 -1646.82109559611 2073.15240268136 426.331307085245 144.722383084587 0.14157056888414 4333500 721.382506216554 -1829.59772235784 2148.15392020007 318.556197842229 114.033024184641 0.145846501902679 4334000 708.000154049279 -1753.76895084103 2108.30356061705 354.534609776014 122.289346358508 0.148847366945832 4334500 692.621065900539 -1758.48232268427 2062.50726224396 304.024939559691 243.999805448292 0.153552738142767 4335000 694.890427941699 -1928.12174374559 2069.26503488616 141.143291140575 105.85451334637 0.158485733912119 4335500 702.961855735871 -2004.02530622503 2093.30036857979 89.2750623547631 33.2520131646326 0.166009082164115 4336000 681.71858167369 -1980.6074097659 2030.04152592516 49.4341161592554 157.52817149205 0.171024033473725 4336500 705.322724974982 -2002.04722012385 2100.33063403171 98.2834139078618 261.356083951495 0.172756014354958 4337000 719.212276866999 -2002.21928354711 2141.69134778557 139.472064238459 163.350718260155 0.174405612886885 4337500 729.446100128174 -1997.63307646053 2172.16592592917 174.532849468643 271.118683491372 0.1785766169124 4338000 694.747661812271 -1909.38873077268 2068.83990173147 159.451170958789 138.784881671614 0.180522753737442 4338500 672.343478280798 -2063.64919821617 2002.12406891425 -61.5251293019194 123.490518703048 0.182103227981588 4339000 682.111279548185 -2102.37068370038 2031.21091313829 -71.1597705620838 263.627756027061 0.184550644355229 4339500 694.388241391791 -2072.95225337454 2067.76960909393 -5.18264428060684 186.454598606088 0.187476080117421 SHAKE stats (type/ave/delta/count) on step 4340000 Bond: 1 0.957173 4.20109e-07 1000 Angle: 1 104.52 4.54866e-05 500 4340000 723.448705935097 -2144.56838524958 2154.30671013752 9.73832488794187 196.163622810993 0.191879851857624 4340500 709.269180873489 -2216.17706650867 2112.08250580046 -104.094560708204 222.363355855127 0.200130522015811 4341000 711.307362052735 -2196.75786109524 2118.15186131233 -78.6059997829061 289.267281154701 0.208017521854478 4341500 723.29653281942 -2244.63586478496 2153.85356458412 -90.7823002008322 218.598681391275 0.211649027324935 4342000 697.417104864394 -2207.45709417047 2076.78904730647 -130.668046864005 272.802124955501 0.211268320280408 4342500 701.517374873645 -2286.19336942756 2088.99895123171 -197.194418195859 225.088193388982 0.209702609407602 4343000 667.95827449786 -2170.1071393041 1989.06568086628 -181.041458437822 -1.46865634741082 0.203435668958558 4343500 716.514092287728 -2095.81012766367 2133.65661485063 37.8464871869633 214.169470558271 0.202371507103457 4344000 680.08243549444 -2148.47847737818 2025.16936199175 -123.309115386425 247.341025728144 0.200754302782898 4344500 708.339638535273 -2094.15287980351 2109.31448744595 15.1616076424416 273.872649378185 0.198110442973875 4345000 690.506650528965 -2133.32192151721 2056.21089432509 -77.1110271921257 40.7647799122417 0.192376747998934 4345500 702.731228847261 -2065.30967488268 2092.61360108737 27.3039262046882 204.612196123506 0.185550046728688 4346000 696.73382971013 -2097.30110519043 2074.75437057317 -22.5467346172554 -10.111959727264 0.181526362483401 4346500 697.667836145048 -2061.1051476592 2077.53568224537 16.430534586174 108.857935539416 0.181852194037804 4347000 709.72530401874 -2111.10537380449 2113.44076263941 2.33538883492065 94.8018304751927 0.182132263527571 4347500 710.915829036438 -1971.00792798508 2116.985942848 145.978014862924 188.205349607516 0.183833624399165 4348000 727.340314946083 -2039.13532989487 2165.89525724089 126.759927346012 409.301359615396 0.185865869201563 4348500 691.194800306264 -2019.89218702601 2058.26008685339 38.3678998273849 253.889799074619 0.187526880528494 4349000 685.695646038124 -2078.68530940107 2041.88454447873 -36.8007649223352 124.287242467361 0.18917638581608 4349500 714.036307638892 -2121.05323138612 2126.27819527303 5.22496388690706 193.003284752594 0.191415514030256 SHAKE stats (type/ave/delta/count) on step 4350000 Bond: 1 0.957175 2.6766e-07 1000 Angle: 1 104.52 1.82805e-05 500 4350000 716.258370719338 -2163.40787322437 2132.89511968699 -30.5127535373817 316.464505511314 0.198429338849566 4350500 733.715839148776 -2187.26495790386 2184.88047963167 -2.38447827218033 176.379731804745 0.206588392562404 4351000 659.911003343267 -2201.60071987107 1965.10228152032 -236.498438350751 21.534032259814 0.211901712406671 4351500 680.697047291312 -2275.09951594093 2026.9995709717 -248.099944969232 155.250069383913 0.216513582920334 4352000 696.61360206544 -2233.38324372821 2074.39635317736 -158.98689055085 313.613084609896 0.21830420792511 4352500 669.97095227781 -2275.88919380865 1995.05909161001 -280.830102198645 153.772519877359 0.217798111871871 4353000 706.263437033434 -2348.39525846006 2103.13191390575 -245.263344554318 11.9684834725861 0.218318608841912 4353500 681.974694181138 -2266.14277674894 2030.80418523855 -235.338591510392 58.7227803004015 0.220601901622607 4354000 708.622012552629 -2286.05764854963 2110.15534905144 -175.902299498192 241.213588012821 0.224149731450648 4354500 701.996078425896 -2256.15958327561 2090.42444866687 -165.735134608747 163.368257907261 0.230277812048686 4355000 706.680045237572 -2328.62834578877 2104.37250199763 -224.25584379114 261.740619817853 0.237602015046549 4355500 717.750201820485 -2375.18967567553 2137.33753796105 -237.852137714476 100.697761423795 0.242865402796973 4356000 705.544156950756 -2384.08010344647 2100.99002064383 -283.090082802636 142.630647474556 0.244748936631455 4356500 660.435443625945 -2450.01004822917 1966.66397512869 -483.346073100486 -15.5189626401812 0.247555020084852 4357000 695.173639532117 -2459.17871083396 2070.1083906412 -389.070320192763 51.5064496723179 0.256461297230801 4357500 699.848442260664 -2369.07303933706 2084.02915489727 -285.043884439796 98.4148549786549 0.263270091635193 4358000 686.058377791573 -2443.97455646734 2042.96469770041 -401.009858766933 111.674093673424 0.273937491526316 4358500 702.713698316749 -2563.92877983167 2092.56139816102 -471.367381670648 -49.254791469413 0.278034507309552 4359000 721.396913872472 -2545.09136255379 2148.19682373914 -396.894538814649 333.778280028834 0.281023808367602 4359500 701.74023664146 -2566.34756377366 2089.66259552037 -476.684968253285 249.859156343737 0.280013681585345 SHAKE stats (type/ave/delta/count) on step 4360000 Bond: 1 0.957211 2.0628e-07 1000 Angle: 1 104.52 1.69108e-05 500 4360000 677.274886071206 -2492.67858667523 2016.80895922664 -475.869627448591 33.1231246767234 0.274668004738175 4360500 677.941138552694 -2491.82926738042 2018.79294534721 -473.036322033219 324.69127894205 0.269244027021881 4361000 685.793676962254 -2429.06428321609 2042.17646383103 -386.887819385063 -78.6106095281638 0.260399839044558 4361500 670.302910113326 -2400.33311240845 1996.04760535904 -404.285507049412 87.8970578979701 0.258172543649345 4362000 674.638344697518 -2444.96027729415 2008.95778923174 -436.002488062414 74.5899130369935 0.259178647693312 4362500 698.089978624091 -2386.64752333382 2078.79275046289 -307.854772870932 96.2429895417783 0.259811706464763 4363000 692.978119583978 -2409.42265106296 2063.57050714274 -345.852143920221 217.513128911548 0.26343441547476 4363500 696.107238574002 -2579.9859679836 2072.88848916651 -507.097478817087 285.588387985552 0.267244777495208 4364000 704.673584919546 -2528.1778313728 2098.39760579381 -429.780225578987 90.5710499842513 0.266933311107996 4364500 689.640448826535 -2437.59113601557 2053.6314935679 -383.959642447675 313.496644752405 0.26731907960817 4365000 719.004390789371 -2454.58035468229 2141.07229854503 -313.508056137267 184.177947670461 0.262331536417365 4365500 720.052264192636 -2430.61403906542 2144.19268660503 -286.421352460385 105.653606799221 0.254895310637961 4366000 721.457170099591 -2468.7217668892 2148.37625649414 -320.345510395061 191.033901885644 0.249969032285203 4366500 708.615900779802 -2450.06703324836 2110.1371492356 -339.929884012763 64.3084538109463 0.247500000432645 4367000 712.025244473736 -2424.18813469328 2120.28959257644 -303.89854211684 376.747793549859 0.242166741959856 4367500 699.295140786975 -2376.41250315489 2082.3815175904 -294.030985564485 182.282027840873 0.235609674607916 4368000 684.623984745148 -2352.71800766385 2038.69332014518 -314.024687518663 133.27667467467 0.230180761626198 4368500 691.700073952588 -2276.01609010982 2059.76470549159 -216.251384618228 112.061822551976 0.223502824373957 4369000 685.06916005149 -2220.8357043949 2040.01897618931 -180.816728205586 249.877869284725 0.215816948938366 4369500 659.423935360286 -2288.42446907705 1963.65187623876 -324.772592838292 50.9367147877126 0.204861878818876 SHAKE stats (type/ave/delta/count) on step 4370000 Bond: 1 0.95721 1.9992e-07 1000 Angle: 1 104.52 2.00786e-05 500 4370000 682.662189074734 -2205.62074515154 2032.85142763502 -172.769317516519 -20.2355919071115 0.197450958132774 4370500 684.393834470589 -2259.20609758512 2038.00797192802 -221.198125657099 -55.6067445158115 0.196016594451451 4371000 712.215180172231 -2296.87980544239 2120.85518865313 -176.024616789264 12.8667150086148 0.195578729915326 4371500 696.95308114317 -2227.31003374154 2075.40726390138 -151.902769840163 -26.2627845780961 0.194744925859515 4372000 678.934317273196 -2182.62618209577 2021.75046198161 -160.87572011416 1.66567410683308 0.193505872343163 4372500 711.328113039265 -2232.72677446179 2118.21365420678 -114.51312025501 143.498054532387 0.194578751498492 4373000 706.844777107512 -2235.76038734104 2104.86304537669 -130.897341964352 198.042206323286 0.194057690363781 4373500 680.03092253765 -2207.82850104501 2025.01596520279 -182.812535842224 58.7485151856326 0.191440401074629 4374000 677.959243064705 -2139.79118507783 2018.84685749245 -120.944327585386 104.093347444446 0.18578936997037 4374500 720.94992875881 -2263.05946585653 2146.86577839785 -116.193687458678 97.8204516889251 0.182887295548943 4375000 706.581539138148 -2156.55988898904 2104.07916765445 -52.4807213345871 137.943218087264 0.178859291098366 4375500 692.870819173174 -2145.16147805221 2063.25098484199 -81.9104932102191 87.0054774591227 0.175190976746858 4376000 689.742303656942 -2078.30936223868 2053.93479986011 -24.3745623785671 75.9254183692615 0.173067546167214 4376500 705.846367081577 -2120.67376748546 2101.889950808 -18.7838166774573 86.4413980300935 0.171195948000475 4377000 708.222022991944 -2063.06586052163 2108.96424844195 45.8983879203211 244.516386037365 0.169607293011656 4377500 671.203990101744 -2128.96460486535 1998.73086769608 -130.233737169268 170.877822672412 0.169433605515966 4378000 713.118956058585 -2055.11454447865 2123.54647891387 68.4319344352284 104.189059786215 0.165530466249597 4378500 705.303912596813 -1952.87445164331 2100.27461398193 147.400162338622 187.151594513914 0.16048435607847 4379000 721.957260342676 -2036.39337620987 2149.86543984262 113.472063632748 195.122287394728 0.158560370249989 4379500 729.889034834698 -2046.69994779253 2173.48490984965 126.784962057121 260.589989857947 0.156578092767634 SHAKE stats (type/ave/delta/count) on step 4380000 Bond: 1 0.957216 5.21721e-07 1000 Angle: 1 104.52 3.86808e-05 500 4380000 758.746838301825 -2068.57030064816 2259.41852081479 190.848220166626 156.556362713611 0.153394554865485 4380500 699.835985415035 -1979.66345484301 2083.99206053811 104.328605695103 120.727186917438 0.147948952115879 4381000 684.205438976157 -1902.44507736216 2037.44696231603 135.001884953868 99.5300469294565 0.144214903063139 4381500 685.270289004103 -1922.96486988718 2040.6179038654 117.653033978221 174.361838545982 0.142132588741335 4382000 738.6915053463 -1832.81034292572 2199.69716392289 366.886820997177 327.435427212721 0.140063518670371 4382500 717.627289844093 -1826.28466421703 2136.97152708381 310.686862866788 271.849984642653 0.136964417921546 4383000 697.009856815627 -1680.46671865647 2075.57633215894 395.109613502469 211.613078440823 0.135619016083755 4383500 712.715573370349 -1771.05453198944 2122.34527414995 351.290742160516 176.833486346933 0.134871960517431 4384000 702.182792051265 -1780.02609084594 2090.98044995999 310.95435911405 138.242784110334 0.133614707466412 4384500 720.0585528322 -1814.01607534164 2144.21141309981 330.195337758166 221.196555825186 0.133499132669116 4385000 688.585928862549 -1930.14423901738 2050.49131318503 120.347074167652 205.465679935554 0.133123148579964 4385500 672.419905868569 -1816.37760965749 2002.35165721985 185.974047562356 191.23713719953 0.13339464304113 4386000 726.927904986686 -1753.36116699668 2164.66717080495 411.306003808273 138.213319381822 0.13465813881648 4386500 696.390156187469 -1834.84008795249 2073.73096950839 238.890881555906 123.575219983207 0.139015743576702 4387000 694.195014578659 -1873.07239525973 2067.19421263985 194.121817380122 41.6627093365587 0.145397153621147 4387500 678.477694110538 -1893.17678368679 2020.39071617621 127.213932489418 280.666009121761 0.150440289755875 4388000 700.488066469699 -1910.18644544187 2085.93384656951 175.747401127639 127.589008193068 0.151856122648872 4388500 710.941299261716 -1927.98513561476 2117.06178882958 189.076653214827 88.2899279989047 0.151848726392684 4389000 666.781456827628 -1854.44608254868 1985.56131879777 131.115236249086 282.768643199991 0.152848355689739 4389500 656.350610416939 -1802.40117511451 1954.50003935859 152.098864244084 318.82675450474 0.152752331712668 SHAKE stats (type/ave/delta/count) on step 4390000 Bond: 1 0.957201 2.64023e-07 1000 Angle: 1 104.52 2.03322e-05 500 4390000 699.043212436157 -1930.49337927323 2081.63131798097 151.13793870774 153.238595971845 0.151624296527734 4390500 687.690445386051 -1909.30714107109 2047.82471630482 138.51757523373 167.052470088143 0.149361516208411 4391000 697.438439736432 -1871.100727777 2076.85257891225 205.75185113525 103.913435615622 0.144800488070837 4391500 688.611192469399 -1860.20452082408 2050.56654389221 190.362023068132 71.9191940010041 0.140947841882795 4392000 664.383512750307 -1728.25394590486 1978.42065080856 250.1667049037 14.4619152747283 0.13833599867273 4392500 680.607277465626 -1784.77508250716 2026.7322517599 241.957169252741 196.713358882151 0.137071953881072 4393000 696.375271529195 -1882.15709631975 2073.68664553776 191.529549218005 69.5208378139746 0.136178563561119 4393500 693.265715939323 -1840.54630257054 2064.42691997899 223.880617408448 42.0300684727963 0.135937570474286 4394000 761.400973642615 -1797.78000744755 2267.32208263938 469.542075191824 228.671248314167 0.139363391491514 4394500 690.411355431424 -1776.0226245915 2055.92712179721 279.904497205711 268.596682122193 0.144832721661868 4395000 726.774398574938 -1878.93319120047 2164.21005492353 285.276863723056 138.443583447405 0.150043623718485 4395500 698.162073080263 -1847.33500739197 2079.00743544252 231.672428050544 205.926979403669 0.152938481185858 4396000 692.388975204464 -1874.50725810724 2061.81613578287 187.30887767563 95.4833407988127 0.155478762910473 4396500 691.293461496755 -1899.09807123842 2058.55388303129 159.455811792867 215.727975725602 0.158029406495365 4397000 704.958051709368 -1880.06463588204 2099.24469931834 219.180063436303 -35.8055098760831 0.15746140725289 4397500 691.435324142254 -1949.72686757809 2058.97632576511 109.249458187023 104.753499043274 0.157512605969982 4398000 692.881841191723 -1945.89985198669 2063.2838065311 117.38395454441 162.076134938917 0.15644424535828 4398500 749.975999010406 -1797.70889514477 2233.3004591139 435.591563969127 168.717540381104 0.154056152397107 4399000 665.682052636364 -1845.7446794916 1982.2874808505 136.542801358897 171.717126882015 0.148394884568939 4399500 671.178997602238 -1821.65069878563 1998.65644430027 177.005745514648 69.8261342275867 0.143846625046248 SHAKE stats (type/ave/delta/count) on step 4400000 Bond: 1 0.957204 1.51961e-07 1000 Angle: 1 104.52 1.59675e-05 500 4400000 686.298182480848 -1801.67640429705 2043.67879511601 242.002390818955 64.0729006585015 0.142287549175453 4400000 686.29818 -1801.6764 2043.6788 242.00239 64.072901 0.14228755 15.370435 14.64589 15.274953 4400500 716.889920053012 -1822.93254394736 2134.77576575928 311.843221811915 108.236920043205 0.142766380924029 4401000 718.969777222935 -1850.37057861326 2140.96922525479 290.598646641539 125.990375759439 0.144418385940312 4401500 711.648403102614 -1844.92931001328 2119.16742332269 274.23811330941 254.854364506367 0.146136540461441 4402000 716.912451546382 -1846.75644817515 2134.84286069905 288.086412523906 129.271387265522 0.145111732588318 4402500 720.244151881389 -1918.00118248608 2144.76409537539 226.762912889305 168.711002929194 0.143382510037134 4403000 715.093271152576 -1889.01322891893 2129.42565212964 240.412423210708 133.621626029473 0.140050190943251 4403500 704.832281496318 -1922.63337115053 2098.8701771004 176.236805949876 138.525013553209 0.138482930987995 4404000 697.551423562525 -1825.34076835554 2077.18902545324 251.848257097694 130.571604491616 0.137678726232614 4404500 690.930896029043 -1836.98194179307 2057.47422498014 220.492283187067 185.261749593319 0.138389097727645 4405000 704.146780940874 -1848.67286652508 2096.8288735024 248.156006977318 154.414936787228 0.139162469865352 4405500 715.128266508367 -1948.27192173647 2129.52986232337 181.2579405869 139.799181620115 0.139176713278109 4406000 706.911590983366 -1868.12290262479 2105.06200568984 236.939103065052 193.632580823159 0.13917450320548 4406500 725.089817071858 -1927.93165322505 2159.19365886657 231.262005641529 207.335411258015 0.142674497721408 4407000 717.805987181608 -1975.589035489 2137.50365724057 161.914621751566 153.378350987613 0.150735495160198 4407500 716.356320561952 -2003.06742431653 2133.18679759238 130.119373275841 193.439642601052 0.15430026402367 4408000 694.84473297676 -1896.47271697506 2069.12896308345 172.656246108384 103.566751893813 0.154837965012037 4408500 667.116130662925 -1972.23253707287 1986.55792033036 14.3253832574917 181.788494572433 0.158552792446099 4409000 710.182609399618 -2027.68707982073 2114.80253997417 87.1154601534399 225.004194815321 0.164680957067522 4409500 723.560493483743 -1941.77438789455 2154.63959436854 212.865206473985 306.179665259925 0.166970100287062 SHAKE stats (type/ave/delta/count) on step 4410000 Bond: 1 0.957199 1.02507e-07 1000 Angle: 1 104.52 8.6635e-06 500 4410000 725.525596262419 -2029.30082832713 2160.49133488239 131.190506555255 226.764039023899 0.16697759671987 4410500 704.005357240839 -1979.10773088596 2096.40773787322 117.300006987256 241.819137196615 0.167598288723519 4411000 717.616173700442 -2017.88590995105 2136.93842510621 119.052515155163 181.019069977377 0.167399208232473 4411500 697.278541748641 -1963.61194906419 2076.3764300088 112.764480944613 156.250649605594 0.166013740375176 4412000 727.419645081821 -2103.17873825152 2166.1314888387 62.9527505871806 69.2179680263583 0.165532528236185 4412500 714.054489643278 -2092.87254993545 2126.33233817733 33.4597882418784 93.1267309578952 0.162381571144976 4413000 715.836655111591 -1986.41250997532 2131.6393226193 145.226812643977 195.065951302986 0.158075243980614 4413500 704.542508504387 -1929.64501895921 2098.00728261209 168.362263652879 177.488783766609 0.15258009600193 4414000 684.274091195673 -1875.70190250194 2037.65139690269 161.949494400747 103.34731021681 0.148157703971674 4414500 686.046110440962 -1854.52241608393 2042.92816762506 188.405751541135 131.671636526829 0.147026407811407 4415000 685.707847089007 -1854.15568984205 2041.92087712481 187.765187282762 183.004222235684 0.146786017463621 4415500 737.681978722779 -1740.09014997708 2196.69096602486 456.600816047779 148.399606693506 0.145998737993204 4416000 712.588843449799 -1869.48037652784 2121.96789408696 252.487517559124 128.804223391199 0.143958623812239 4416500 715.141257479183 -1926.9594363469 2129.56854721612 202.609110869221 226.009663462224 0.141755874412095 4417000 674.321731431709 -1842.16331094839 2008.01496899105 165.851658042665 -18.0520126750247 0.136624778083038 4417500 715.04441580525 -2023.50731532527 2129.28016924784 105.772853922574 8.75218281208503 0.132804563025109 4418000 688.178860605107 -1924.20306543235 2049.27913342536 125.076067993015 198.965852267534 0.130957841885782 4418500 678.023636414562 -1869.3730523311 2019.03860989251 149.665557561408 138.786758499807 0.129745811124295 4419000 693.126347664876 -1906.04364898717 2064.01190505622 157.968256069044 98.471466586559 0.127923130612213 4419500 679.648413858219 -1770.90208273334 2023.87691967264 252.9748369393 106.161026095433 0.125088551688827 SHAKE stats (type/ave/delta/count) on step 4420000 Bond: 1 0.9572 1.14149e-07 1000 Angle: 1 104.52 1.37623e-05 500 4420000 708.981279675739 -1879.42824473237 2111.22518519558 231.796940463212 135.543362709187 0.123020559692192 4420500 715.025803341476 -1894.67896791975 2129.22474450899 234.54577658924 216.37161969295 0.123029524029619 4421000 708.049873087975 -1833.58875656392 2108.45161542426 274.862858860337 230.793927454956 0.123103656119634 4421500 733.202910292138 -1940.59141256631 2183.35306508436 242.761652518052 221.334844499855 0.125851451309351 4422000 687.188003245408 -1889.68606032555 2046.32852940703 156.642469081482 173.010740081632 0.130545564805576 4422500 683.662380873372 -1945.84515370712 2035.82982801856 89.9846743114454 -14.6456673296829 0.1348150554789 4423000 677.679217881175 -1881.74222287016 2018.01299031301 136.270767442848 94.1684412374129 0.137718836898204 4423500 702.785930035699 -1909.71748051422 2092.77649188576 183.059011371538 189.716556212196 0.138610298594389 4424000 707.123099177609 -1887.39007293002 2105.69184097515 218.301768045124 76.2564797202169 0.139330051596827 4424500 698.163780380096 -1912.18296525481 2079.01251948988 166.82955423507 149.502049265329 0.14028044219405 4425000 687.606479267778 -1919.57747764766 2047.57467954266 127.997201895001 83.1532161081253 0.140673804911078 4425500 701.448276043003 -1865.01996934417 2088.79318671337 223.773217369206 170.827883671325 0.14051379520155 4426000 730.534463653202 -1913.67815461619 2175.4068866577 261.728732041501 246.781747489269 0.139143210214715 4426500 723.10168294051 -1885.0108310831 2153.2733349173 268.262503834206 263.071097066456 0.135077792222572 4427000 717.189485098701 -1855.43210818715 2135.6678193116 280.235711124442 185.636025694376 0.130366909991909 4427500 692.743043110929 -1909.96244614818 2062.87048954767 152.908043399487 213.67901745509 0.127817923863187 4428000 720.633543510324 -1885.41512940021 2145.92363715382 260.508507753609 169.244391662555 0.124691812263447 4428500 716.264057383885 -1820.77283947345 2132.91205360296 312.139214129506 166.883654907617 0.122291270193611 4429000 715.920141405785 -1791.22760920302 2131.88793054729 340.660321344271 207.878793372914 0.121699207406069 4429500 710.306262874119 -1729.34010599363 2115.17075890616 385.830652912534 285.029552902652 0.122445973291126 SHAKE stats (type/ave/delta/count) on step 4430000 Bond: 1 0.957198 1.79011e-07 1000 Angle: 1 104.52 1.93965e-05 500 4430000 741.035936847673 -1711.85732640397 2206.67848059874 494.821154194776 136.467597447701 0.122497676737277 4430500 691.193287989481 -1877.71980242556 2058.25558343226 180.535781006701 110.475092135064 0.122785073242672 4431000 695.299317195098 -1822.92255310017 2070.48263726083 247.56008416066 57.7488612882439 0.123468525255953 4431500 703.990584509949 -1770.51623993543 2096.36374720322 325.847507267786 146.601434515096 0.125214686781641 4432000 718.685292999921 -1840.66311684745 2140.1220798172 299.45896296975 132.833650445984 0.126904620897733 4432500 703.751641514139 -1842.73102593932 2095.65221576361 252.921189824294 167.825668699519 0.128555473085258 4433000 702.927064623968 -1848.5207659579 2093.19676658948 244.676000631573 234.687634161682 0.132866264538716 4433500 695.046431656737 -1814.94091263624 2069.72958731034 254.788674674104 172.550461072438 0.13769964363717 4434000 694.289788885435 -1871.31783592723 2067.47643434176 196.158598414532 99.2833571422289 0.140380262395617 4434500 706.132163847691 -1866.11553040795 2102.74100477482 236.625474366868 140.911687729153 0.143126713725691 4435000 724.955817079274 -1954.57421371979 2158.79462977051 204.220416050717 252.991380812492 0.146773091598403 4435500 751.950157207837 -2001.51011920011 2239.1791651185 237.669045918386 243.246850114316 0.148043931102753 4436000 705.03756554157 -1915.04894101964 2099.48147793285 184.432536913212 71.0601385336259 0.147074506299394 4436500 699.687011636337 -1892.02134170265 2083.54844206392 191.527100361266 90.239406793074 0.148348356909043 4437000 690.80899066529 -1992.89952905833 2057.11121162345 64.211682565121 160.471012858275 0.15092867862142 4437500 712.510726899873 -1968.38656996444 2121.73527634047 153.348706376025 83.7050557712016 0.151043505278515 4438000 706.495321725313 -1875.07095030882 2103.82242692152 228.751476612696 162.130748845878 0.150734805987416 4438500 709.714740503399 -1923.87749402488 2113.40930629455 189.531812269664 136.803336427835 0.151446619469422 4439000 706.862842794137 -1851.57506615368 2104.91684190656 253.34177575288 140.483647333446 0.155428490474114 4439500 711.706572822692 -1951.68683016194 2119.34064281601 167.653812654075 232.442192053095 0.162178324301018 SHAKE stats (type/ave/delta/count) on step 4440000 Bond: 1 0.957192 1.60465e-07 1000 Angle: 1 104.52 1.92804e-05 500 4440000 718.470357226329 -2064.52567939359 2139.48203778588 74.9563583922932 81.1957115657067 0.165453772933637 4440500 712.522609347471 -2060.84369412183 2121.77066024037 60.9269661185399 125.12089938124 0.166802341214916 4441000 677.045205829405 -1954.48211064086 2016.12501068677 61.6429000459113 300.614859824219 0.167664072781413 4441500 717.352293130498 -2039.44093169584 2136.15263382918 96.7117021333397 163.148277773171 0.168822033921746 4442000 659.480801922565 -2136.7353494195 1963.82121515069 -172.914134268818 244.027576201424 0.169675335090803 4442500 725.040134173441 -2105.87057540836 2159.04571167894 53.1751362705877 44.6373460329001 0.168044986366049 4443000 697.835184721172 -2012.70470950432 2078.03401772862 65.3293082242922 307.861912070762 0.168105849361146 4443500 731.61758804768 -2105.15051787822 2178.63224615008 73.4817282718591 113.078078547408 0.168652861941833 4444000 675.917545626617 -1999.41135494348 2012.76703116218 13.3556762187002 145.979497372217 0.166495144250227 4444500 707.055835068579 -1984.78232807698 2105.49153994448 120.709211867497 101.714093773128 0.165194519532341 4445000 713.611616089515 -2093.74718399061 2125.01353635933 31.2663523687179 383.609547546429 0.167378072812464 4445500 721.587263758772 -2072.08171915809 2148.76365319638 76.6819340382963 107.087294239566 0.164910199171217 4446000 719.940611505135 -1973.71243724806 2143.86020396747 170.147766719413 179.199189542573 0.162030405879597 4446500 710.018119490375 -2007.59433898432 2114.31271711275 106.718378128436 192.418607212233 0.16029435495829 4447000 693.584564908283 -1912.57111288593 2065.37639776188 152.805284875958 119.013830002327 0.157872408501461 4447500 716.141020681435 -2149.96722073565 2132.54567131281 -17.4215494228356 111.757216306887 0.158755098785329 4448000 704.261936789494 -2048.99473061095 2097.17178795557 48.1770573446206 243.738168637989 0.160093112697494 4448500 719.15366291918 -2040.71521243971 2141.51680545788 100.801593018168 216.499670558884 0.16195313301454 4449000 732.478806465013 -2076.57425771016 2181.19680753519 104.622549825037 304.057420726598 0.165809009104842 4449500 725.69837484822 -2070.69807695226 2161.00584000722 90.3077630549606 244.714949024779 0.167211878343424 SHAKE stats (type/ave/delta/count) on step 4450000 Bond: 1 0.95718 2.26147e-07 1000 Angle: 1 104.52 2.11121e-05 500 4450000 716.95689658025 -2085.32573771302 2134.97521042048 49.6494727074542 60.0958170338995 0.170328838941168 4450500 680.65417624982 -2082.5375957478 2026.87190833079 -55.6656874170087 264.032238487458 0.178407130068063 4451000 707.511116862625 -2062.30870071347 2106.84729138321 44.5385906697311 82.4854151665025 0.182941332258779 4451500 714.454941083875 -2129.1740384857 2127.52481418632 -1.64922429938679 63.4150539320264 0.184852034260977 4452000 692.776657497229 -2064.24734223956 2062.97058745007 -1.27675478948231 55.7705021099138 0.185753756173622 4452500 725.675408032663 -2170.71716601066 2160.93744875231 -9.77971725835141 136.917146814739 0.187595430190721 4453000 683.955064188535 -2104.3258832786 2036.7013889525 -67.6244943261031 175.674397314241 0.187831656585363 4453500 704.362039077129 -2126.959855603 2097.46987547468 -29.4899801283241 8.50508631151494 0.19019952690592 4454000 714.477598533043 -2145.40760646077 2127.59228420095 -17.8153222598203 145.78975510713 0.191373294572911 4454500 688.116836286336 -2221.97681837114 2049.09443559534 -172.882382775803 77.1558653150057 0.194858671758328 4455000 700.986029866934 -2226.58997107491 2087.41669653422 -139.173274540694 79.5221009189729 0.199979713358645 4455500 692.000812703195 -2302.49543614242 2060.66025413674 -241.835182005687 84.2993474965889 0.207669636262639 4456000 693.127002125266 -2341.70027380231 2064.0138539275 -277.686419874806 237.271125716305 0.211597297338758 4456500 698.873737998074 -2343.55922942192 2081.12665204382 -262.432577378097 37.8976210250673 0.210925890004363 4457000 722.627395400522 -2347.57243698899 2151.86098761258 -195.711449376402 9.9395237232757 0.208212121951016 4457500 720.591435572076 -2361.931075157 2145.79824690407 -216.132828252927 166.500748633189 0.201086533515335 4458000 702.338244057811 -2230.29502670695 2091.44335949049 -138.851667216458 172.251518755217 0.19418716148443 4458500 714.738300748369 -2296.12798503072 2128.36861088067 -167.759374150048 119.166757720107 0.19199140134821 4459000 696.845256845817 -2190.75695421547 2075.08618155594 -115.670772659524 197.82362399801 0.191852815415546 4459500 723.081650583855 -2229.65428303203 2153.21368197991 -76.4406010521197 228.150869533598 0.190378164396629 SHAKE stats (type/ave/delta/count) on step 4460000 Bond: 1 0.957223 6.56322e-08 1000 Angle: 1 104.52 6.71521e-06 500 4460000 717.741901698966 -2114.31810996831 2137.3128216165 22.994711648194 144.829894188667 0.186493756529924 4460500 719.839391839701 -2161.02217122704 2143.55878908809 -17.4633821389566 146.956403672141 0.179836310496694 4461000 684.548603848324 -2088.24265997072 2038.46884870649 -49.7738112642307 308.102599762246 0.17443199266325 4461500 693.835394820757 -2118.40485011805 2066.1233264095 -52.2815237085492 -32.9344736023645 0.171446276554668 4462000 698.859482169867 -2081.78049375955 2081.08420062175 -0.696293137804332 287.852595933328 0.172809364216687 4462500 694.212725618685 -2162.62717103297 2067.24695309271 -95.3802179402678 199.14049823498 0.173997251865141 4463000 697.440813669114 -2123.97869310274 2076.85964807841 -47.1190450243348 262.484482155664 0.174698459749308 4463500 718.451582075412 -2121.67488989018 2139.4261285925 17.7512387023198 258.141226211578 0.174846922477888 4464000 712.870999796985 -2062.78337684268 2122.80810750785 60.0247306651736 223.873413603884 0.173809847801169 4464500 710.776642400309 -2010.09790460219 2116.57146881312 106.473564210935 213.266820914978 0.168708803557373 4465000 725.521991149968 -2173.99282741735 2160.48059947312 -13.5122279442312 122.645742199581 0.162689935593855 4465500 715.260059786948 -1981.03687392039 2129.92232020196 148.885446281568 301.97791866745 0.156691586445716 4466000 716.571690631881 -1905.22334625313 2133.82813288402 228.604786630891 183.156644971272 0.154597619060645 4466500 706.016735261694 -1914.69923548478 2102.39727815631 187.698042671535 188.165943682453 0.15436185915308 4467000 727.008640352321 -1877.46117087436 2164.90758693743 287.446416063073 154.713340896818 0.151922786314244 4467500 702.433833128082 -1893.78096553707 2091.72800741896 197.947041881897 150.543620411911 0.150713823329889 4468000 698.418580577633 -1749.21692003947 2079.77127096845 330.554350928981 169.330104619447 0.151367138214262 4468500 703.080587734733 -1772.87772906291 2093.65393219772 320.776203134812 170.784291024342 0.15327122816639 4469000 699.313897406009 -1918.78857706193 2082.43737159901 163.648794537082 237.427399642721 0.160268717465402 4469500 724.523128314716 -1932.6651019791 2157.50615651561 224.841054536505 74.3366533585855 0.168921092312389 SHAKE stats (type/ave/delta/count) on step 4470000 Bond: 1 0.957183 1.92569e-07 1000 Angle: 1 104.52 2.58065e-05 500 4470000 698.097186094696 -1981.32158976574 2078.8142130796 97.4926233138594 27.1599712879294 0.175501903750648 4470500 711.396015972676 -1954.47070528541 2118.41585754737 163.945152261964 238.170524333221 0.179363084589887 4471000 707.208602691975 -1983.96540062291 2105.94645584035 121.981055217435 256.654334861535 0.182526622451602 4471500 696.841059541149 -2007.64178180235 2075.07368269937 67.4319008970256 163.679661057312 0.184254939584035 4472000 687.102052553422 -2031.05848011639 2046.07258292324 15.0141028068479 20.3062586508796 0.188470874776527 4472500 690.099364087084 -2173.43595070391 2054.99806484942 -118.437885854492 281.009511466005 0.195510063620778 4473000 700.731406218656 -2212.53436485221 2086.6584707892 -125.875894063015 372.270207654119 0.198940202719629 4473500 705.557441788364 -2160.17962893696 2101.02958062171 -59.1500483152495 235.024085499995 0.198045784316225 4474000 707.638634924965 -2196.4103630852 2107.22701839786 -89.1833446873393 117.087647021576 0.196873793547351 4474500 711.519033508042 -2156.2414780405 2118.78218276121 -37.4592952792918 142.33134272013 0.195953936889126 4475000 686.194179415484 -2074.4610467675 2043.36909174692 -31.0919550205767 166.548358716214 0.195583219383782 4475500 659.000039877743 -2055.51076215482 1962.38958787616 -93.1211742786638 198.988897415637 0.196382894219327 4476000 704.044430164223 -2055.14577353509 2096.52409036696 41.3783168318741 96.0334025304899 0.197296533890965 4476500 727.510795068352 -2131.81491029395 2166.40291793381 34.5880076398603 91.6329607729592 0.198022820822032 4477000 713.432675793178 -2109.59029565957 2124.48068271269 14.890387053119 129.848364684273 0.198301665994474 4477500 714.635902608526 -2119.73434164305 2128.06368670573 8.32934506267702 238.375021107195 0.200092581724208 4478000 721.111963309407 -2129.72947195644 2147.3482896205 17.6188176640667 165.399044885114 0.201170556994395 4478500 745.506479089437 -2121.0574127314 2219.9909920047 98.9335792733036 208.959914555299 0.201163855901734 4479000 718.247087553664 -2138.64511222182 2138.81717882623 0.172066604406155 208.983199701101 0.201301123721474 4479500 714.68824018801 -2171.88936480276 2128.21953908026 -43.6698257224939 152.529562282622 0.200957754997599 SHAKE stats (type/ave/delta/count) on step 4480000 Bond: 1 0.957209 3.01167e-07 1000 Angle: 1 104.52 3.48978e-05 500 4480000 708.148014178026 -2225.31679872244 2108.74386283185 -116.572935890591 184.757797232767 0.19944775279412 4480500 707.364796769471 -2142.55983863494 2106.41157513142 -36.1482635035245 131.166022705994 0.19618925433905 4481000 675.909142037741 -2170.36430376153 2012.7420067095 -157.622297052029 24.0959890512608 0.189951402184296 4481500 703.44254853549 -2221.35213044841 2094.73178965393 -126.620340794481 157.186753994379 0.185699350268767 4482000 686.528890001095 -2104.26075723274 2044.36580271568 -59.894954517061 253.940884512252 0.182720357425393 4482500 683.601851867626 -2062.59695919938 2035.64958297538 -26.9473762239941 142.3176393674 0.181411236901073 4483000 700.908329654681 -2000.80950533901 2087.18531857022 86.3758132312078 71.0476360085414 0.179382187626372 4483500 709.555305044559 -2091.97446773327 2112.93453472333 20.9600669900578 216.583542798627 0.177654118174936 4484000 677.061940449109 -2043.51066764666 2016.17484352664 -27.3358241200172 201.332228624324 0.174480617349445 4484500 708.070943084919 -1995.95622294628 2108.51435827724 112.558135330961 -22.3813718825602 0.170716856397167 4485000 714.409610317991 -1923.70539508433 2127.3898269062 203.684431821873 176.853039282411 0.168777395739011 4485500 689.248432583966 -1987.45491762088 2052.46413613824 65.0092185173576 138.197678434344 0.16585363983163 4486000 683.517647580846 -1865.38966263063 2035.39883698808 170.009174357453 111.780759975945 0.162066181014297 4486500 695.585960840497 -1938.17957654707 2071.33621308955 133.156636542481 195.040379813961 0.159598518574448 4487000 691.27626500064 -1886.15114909947 2058.50267480233 172.351525702856 133.685641099234 0.154296714874569 4487500 712.8587191986 -1956.25514359907 2122.7715379829 166.516394383829 85.7978919403955 0.148739827288542 4488000 688.895850561438 -1928.84338778114 2051.41420708207 122.570819300934 134.690515683192 0.144539669357077 4488500 687.515121181464 -1884.82417798349 2047.30263076193 162.478452778444 92.2447722392458 0.142144088061207 4489000 695.462732468526 -1835.77095179782 2070.9692600403 235.19830824248 245.407445597609 0.142912734407408 4489500 707.354324420592 -1878.1967034945 2106.38039026472 228.18368677022 138.209284082964 0.14388197181725 SHAKE stats (type/ave/delta/count) on step 4490000 Bond: 1 0.957198 8.28185e-07 1000 Angle: 1 104.52 7.17866e-05 500 4490000 704.511509933304 -1910.54144636084 2097.91497416072 187.373527799877 179.850432339966 0.145063251555788 4490500 740.656522879037 -1884.88307691931 2205.54865058889 320.665573669584 164.876148512925 0.144733681348367 4491000 715.739049088142 -1865.43028163433 2131.34866854868 265.918386914344 166.664393806603 0.144650211625076 4491500 712.489009436635 -1880.35800221463 2121.67060544342 241.312603228797 204.461099065375 0.146366876967633 4492000 687.452220416235 -1979.71206472279 2047.11532302402 67.4032583012308 210.909803506412 0.153124897896696 4492500 711.530471231257 -1948.69148397092 2118.81624234784 170.12475837692 229.755231807253 0.159016029126605 4493000 704.839215057555 -1946.55377156487 2098.89082406179 152.337052496925 162.063176684839 0.162694603690677 4493500 738.200204957008 -1991.15211909146 2198.23415525806 207.082036166596 192.849405533931 0.166183749026638 4494000 738.973717412486 -2075.53911570419 2200.53754326545 124.99842756126 251.755211369338 0.169450184993707 4494500 727.422322681366 -2040.68296417523 2166.13946227292 125.456498097689 259.914115411674 0.168941511018206 4495000 723.536377399507 -1997.209478055 2154.56778078775 157.358302732748 130.077428969629 0.167271882967433 4495500 731.276004915393 -2061.67840620823 2177.61506991088 115.936663702648 61.4737410602805 0.166804563744282 4496000 714.830885996987 -2079.00035995618 2128.64431394119 49.6439539850171 90.8518605200019 0.168590920319994 4496500 720.340192955127 -2096.55804147669 2145.050089293 48.4920478163144 177.833787052374 0.17651719983794 4497000 706.624711027337 -2041.49103209721 2104.20772616842 62.7166940712123 213.454381777987 0.184359658434082 4497500 694.39086094559 -2164.38594446857 2067.77740967783 -96.6085347907406 108.860803900467 0.187650478687455 4498000 704.664225691092 -2167.39283952618 2098.36973560966 -69.0231039165242 157.590036638511 0.18896941121922 4498500 692.56392127597 -2088.81410141361 2062.33709531001 -26.4770061035997 253.098414120505 0.185741871202481 4499000 692.629501126349 -2087.04497245555 2062.53238090602 -24.5125915495291 51.7736769373537 0.180388678214602 4499500 670.765789710729 -2110.35978082081 1997.42598175876 -112.933799062047 129.200668174587 0.176915683550122 SHAKE stats (type/ave/delta/count) on step 4500000 Bond: 1 0.957206 2.10931e-07 1000 Angle: 1 104.52 1.3099e-05 500 4500000 687.475626970846 -2089.47970832654 2047.18502374674 -42.2946845798001 64.8756930071658 0.174031213658224 4500000 687.47563 -2089.4797 2047.185 -42.294685 64.875693 0.17403121 15.346384 14.66888 15.257102 4500500 692.259436253793 -2129.87872549552 2061.43039090785 -68.4483345876756 205.126166173657 0.172220960843608 4501000 694.715696024942 -2039.00501205678 2068.74471307529 29.7397010185041 55.1439203832272 0.168316677652299 4501500 715.744412310831 -1976.10945845892 2131.36463931002 155.255180851097 93.849521446478 0.160337787139468 4502000 692.653348033893 -1827.41538862581 2062.60339292459 235.188004298785 223.949741344242 0.154992371228771 4502500 709.323454086794 -1847.37743079276 2112.24412216199 264.866691369227 143.528405877317 0.1537439226617 4503000 711.062334868233 -1877.29471062772 2117.42221219774 240.127501570021 -16.8080350070686 0.153879694289013 4503500 697.751505679768 -1966.05869272049 2077.78483583235 111.726143111865 92.3410709106446 0.155561797678986 4504000 690.466262256707 -1973.65981471702 2056.09062494701 82.4308102299919 219.467420333948 0.156620652590731 4504500 709.171635059464 -1926.83716111354 2111.79203102322 184.954869909677 209.121843625028 0.15756620349306 4505000 705.898790245781 -1903.70098641012 2102.04605803922 198.345071629099 109.073842694492 0.156545609648115 4505500 714.989428537315 -1995.74500942849 2129.11642655356 133.371417125072 151.562812058843 0.158372949040007 4506000 716.850836413476 -2042.55935369714 2134.65938135466 92.1000276575191 172.254113875472 0.159452652080556 4506500 712.891484077222 -2064.56523313658 2122.8691061965 58.3038730599233 149.569063213313 0.160988555770673 4507000 683.231920878883 -1977.0666920541 2034.54799166034 57.4812996062458 81.331140986935 0.161543056734242 4507500 679.144304063055 -1981.5705073985 2022.37576678446 40.8052593859561 170.432602825567 0.161144387664286 4508000 705.119278138658 -1886.5777126241 2099.72480409373 213.147091469632 148.268089282832 0.158430633365959 4508500 704.832105677215 -1868.16622330409 2098.86965354114 230.703430237047 183.876030121618 0.152287357153867 4509000 679.318245045481 -1781.76620217083 2022.89373332795 241.12753115712 154.29001157687 0.144703694635587 4509500 697.253100085053 -1846.21499739036 2076.30066907905 230.085671688696 101.555076665105 0.139926690761034 SHAKE stats (type/ave/delta/count) on step 4510000 Bond: 1 0.957204 2.20429e-07 1000 Angle: 1 104.52 2.26536e-05 500 4510000 679.827079163466 -1768.16140919548 2024.40895444277 256.24754524729 112.853430176169 0.138113038759152 4510500 705.840033599652 -1815.79667930987 2101.87109078033 286.074411470467 110.991096318751 0.137729694101517 4511000 676.854104052372 -1845.08217126387 2015.55594222731 170.473770963442 183.232267184314 0.139444905063059 4511500 696.862007038673 -1884.22812904895 2075.13606077 190.907931721055 94.2828199183937 0.140574297651471 4512000 721.049929320325 -1770.05419830007 2147.16356299394 377.10936469387 194.914364896217 0.141646197399223 4512500 694.111222621014 -1847.81902935547 2066.9446944983 219.125665142835 132.81672794797 0.143147369196497 4513000 719.990064245621 -1792.60418990722 2144.00746578409 351.403275876875 90.68526543381 0.143998848192614 4513500 696.92968734167 -1822.81351074274 2075.33760115524 252.524090412498 218.152210993002 0.14878322224629 4514000 695.20235650061 -1862.75166427485 2070.19390486966 207.442240594816 177.152274736566 0.154083671092376 4514500 717.443374310141 -1913.11004718559 2136.42385802913 223.31381084354 163.665549434428 0.158622461872008 4515000 744.16533163418 -1937.56470293787 2215.99728389735 278.432580959483 171.436151843707 0.162740414688657 4515500 718.489201457844 -2042.03664767355 2139.53815268949 97.5015050159436 139.64346979608 0.164734774438905 4516000 722.352521016736 -2036.99934622692 2151.04245863523 114.043112408314 136.635497336642 0.164695223985714 4516500 711.994957786466 -1964.86706188827 2120.1994039935 155.332342105236 90.7050321882554 0.163689511082273 4517000 700.43116047073 -2052.63130594661 2085.76439022185 33.1330842752395 301.103710085064 0.164101130643686 4517500 724.947870826667 -1926.33471230204 2158.77096718715 232.43625488511 295.281609196783 0.160966847180052 4518000 721.390559857238 -1944.99770066648 2148.17790256678 203.180201900299 167.209842705731 0.151950779106538 4518500 699.426693348728 -1865.57614855346 2082.77325865538 217.197110101923 170.005681679136 0.145456989537862 4519000 666.460169615608 -1797.57547220692 1984.60458034339 187.029108136476 43.3704571411929 0.142985825405185 4519500 677.035976661591 -1776.79891935831 2016.09752780099 239.298608442686 143.803792481177 0.142389703253115 SHAKE stats (type/ave/delta/count) on step 4520000 Bond: 1 0.957193 7.3311e-07 1000 Angle: 1 104.52 5.91112e-05 500 4520000 722.758953804223 -1800.41471335595 2152.25274607389 351.838032717934 169.047026508307 0.144302868956752 4520500 726.553165888612 -1835.36080422052 2163.55126176135 328.190457540835 181.831932141305 0.146891926895782 4521000 701.491172691676 -1842.75909366384 2088.92092560809 246.161831944242 123.33078819768 0.150074407810387 4521500 721.203862526152 -1871.01637512753 2147.62194979526 276.605574667723 47.804318853491 0.151834565172772 4522000 708.249110026219 -1946.47327514826 2109.04490900464 162.571633856379 236.295183888601 0.157615462249367 4522500 717.470850437124 -1916.609230362 2136.50567724346 219.896446881466 186.758577476387 0.16510858211702 4523000 704.563025799963 -2025.65484294753 2098.06837961478 72.4135366672458 56.7580795692212 0.169998029982329 4523500 713.157742258781 -2062.35859075045 2123.66197759492 61.3033868444786 65.6389958136402 0.170828459385849 4524000 723.737623853839 -2067.28482661334 2155.1670583639 87.8822317505515 90.1043593089939 0.171275673533478 4524500 721.41446140879 -2047.44199729661 2148.24907730588 100.807080009271 230.635449783834 0.170950441742174 4525000 699.014363022942 -2010.97736616735 2081.54540935474 70.5680431873866 214.254461678653 0.169265931058823 4525500 717.927865962719 -2001.81070554693 2137.86659143869 136.055885891759 132.422036902537 0.167256365519137 4526000 701.133695709471 -1928.96883568802 2087.85642019787 158.887584509848 31.0955316502821 0.164144000389035 4526500 714.767790838505 -1926.53342869964 2128.45642733337 201.92299863373 60.4659545840989 0.16288027671819 4527000 705.554022259615 -2028.19893524596 2101.01939784901 72.8204626030579 153.001585265755 0.16691786958413 4527500 694.972112901548 -1943.06155868849 2069.50827874806 126.446720059573 102.697907277516 0.1733302136052 4528000 691.520961126877 -2015.40601275166 2059.23133808194 43.825325330276 117.367860327647 0.182085754532889 4528500 710.311300827205 -2076.47982486629 2115.18576107017 38.7059362038785 173.451757927368 0.188711573327067 4529000 678.326360059585 -2022.34999646842 2019.94006921428 -2.40992725413184 258.488504898851 0.191099622576887 4529500 675.984342041142 -2139.48249494063 2012.96593947848 -126.516555462157 310.616512469446 0.19223769384069 SHAKE stats (type/ave/delta/count) on step 4530000 Bond: 1 0.9572 3.27035e-07 1000 Angle: 1 104.52 2.40987e-05 500 4530000 689.39197040576 -2059.40106783168 2052.89156726102 -6.50950057065984 47.4023241586678 0.191498379329486 4530500 687.719585425411 -2120.14630747569 2047.91149036608 -72.2348171096085 277.136938574386 0.194034132648597 4531000 705.542218164938 -2156.19275353215 2100.98424727073 -55.2085062614187 159.994894797659 0.197430071081811 4531500 708.617091661103 -2131.57621773733 2110.14069547676 -21.435522260565 372.866702152474 0.204952065275848 4532000 705.288288433152 -2243.83875230383 2100.22808789053 -143.610664413296 110.007263675534 0.213654059078668 4532500 706.182492651975 -2273.93753353416 2102.89087535983 -171.046658174333 97.7451855864286 0.219473400674726 4533000 724.461780625375 -2301.50195817365 2157.32347357248 -144.178484601164 29.8267575997141 0.222288322900253 4533500 676.531703787781 -2251.35384973681 2014.59588929245 -236.75796044436 -59.5526150963219 0.221917042040943 4534000 699.904908947595 -2262.89155718507 2084.19730304869 -178.694254136377 143.214673101079 0.223298147775172 4534500 698.451515287523 -2232.30376557213 2079.86934491057 -152.434420661563 151.590103115947 0.224647127312033 4535000 724.673260858591 -2374.16494530772 2157.95322559463 -216.211719713091 -33.0104356198535 0.22889926817643 4535500 711.81008232365 -2423.75841237715 2119.64887643458 -304.109535942571 303.825232439213 0.239486155542163 4536000 738.348922076503 -2382.96598774326 2198.67700944498 -184.288978298281 129.670379281647 0.24360909222829 4536500 661.248571766346 -2362.18676679333 1969.085331881 -393.101434912331 263.821827675891 0.243448136747944 4537000 706.920976427047 -2404.42783099745 2105.08995393847 -299.337877058982 46.1948538614546 0.239389194045726 4537500 702.246220443964 -2300.75755816759 2091.16932888241 -209.588229285183 152.239071041287 0.238539987564789 4538000 720.20595778961 -2335.66756295421 2144.6503598921 -191.017203062112 266.868131700671 0.241233827993897 4538500 706.732705846183 -2256.94962168024 2104.52931629775 -152.420305382496 141.202731544136 0.241018508514574 4539000 695.24353373144 -2415.01497134387 2070.31652363165 -344.69844771222 -37.9571724526468 0.237421973947264 4539500 681.047724153295 -2306.44801357076 2028.04382678508 -278.404186785673 106.156007532155 0.232902417949276 SHAKE stats (type/ave/delta/count) on step 4540000 Bond: 1 0.957219 1.27209e-07 1000 Angle: 1 104.52 8.08959e-06 500 4540000 689.710107718284 -2251.75137088327 2053.83892585257 -197.9124450307 293.959276019114 0.225232784766654 4540500 691.789073141659 -2271.05514188884 2060.02972987914 -211.025412009702 43.1556932847727 0.216449847173487 4541000 717.448347970556 -2233.53600706762 2136.43866874054 -97.0973383270743 157.279821188468 0.211206946533926 4541500 703.339559373587 -2242.77922105882 2094.42510551622 -148.3541155426 60.0656562414055 0.207911566310686 4542000 697.63396774715 -2321.97089145333 2077.4348279398 -244.536063513528 234.787728567444 0.207220099840238 4542500 719.869783806524 -2166.07924274452 2143.64929117555 -22.4299515689686 202.079137542978 0.203438515603071 4543000 705.668037637445 -2175.56888497737 2101.35891617492 -74.2099688024532 187.525152769017 0.19995767105069 4543500 740.517321749884 -2256.35691311812 2205.13413339627 -51.2227797218543 114.591689623359 0.199188332357034 4544000 728.230128348725 -2123.75311208068 2168.54496960937 44.7918575286931 258.323468491058 0.197582900153942 4544500 750.362633351267 -2200.38976708024 2234.45179015928 34.0620230790441 228.861173774061 0.194669665817054 4545000 728.335677168023 -2170.6183833745 2168.85927596972 -1.75910740477912 78.3094476829219 0.185689463181367 4545500 718.290827619476 -2138.21868172447 2138.94742927316 0.728747548688716 250.576475142167 0.179641300420616 4546000 704.271203604698 -2079.22873165669 2097.19938294885 17.9706512921562 108.654484606933 0.176133622739618 4546500 694.290677952642 -2016.54529686637 2067.47908183209 50.933784965719 129.223568136239 0.172355542994216 4547000 695.757649013374 -2022.58252522338 2071.8474711509 49.2649459275181 117.610085760677 0.169262853518671 4547500 732.380675258341 -1977.11120911784 2180.90458955861 203.793380440776 328.221668364627 0.168456713752722 4548000 702.894086564991 -2027.91008306282 2093.09856356118 65.1884804983542 308.389348991256 0.166882862380164 4548500 717.078698360866 -2040.85297235368 2135.33791532427 94.4849429705887 130.756448738595 0.163604072273768 4549000 692.013861107348 -1975.14560483264 2060.69911005616 85.5535052235141 298.212916905975 0.162365959907372 4549500 712.477526357318 -2009.74847644851 2121.63641079407 111.887934345561 80.1230758791183 0.162076413121931 SHAKE stats (type/ave/delta/count) on step 4550000 Bond: 1 0.957218 2.97318e-07 1000 Angle: 1 104.52 2.59665e-05 500 4550000 717.384570665088 -1981.15675291311 2136.24875081548 155.091997902362 105.620425951385 0.159410656971898 4550500 700.683691718809 -2001.87730597515 2086.51638515638 84.6390791812341 162.05756369249 0.156298800312467 4551000 732.646693954059 -2020.439126479 2181.69674780909 161.257621330099 134.146766296577 0.151165764302753 4551500 697.893978657435 -2032.61787029885 2078.20909603115 45.5912257323034 57.578382085901 0.145995730039234 4552000 703.287962606936 -1927.9653936513 2094.2714591558 166.306065504497 125.424291425753 0.142312385442818 4552500 706.634929919839 -1868.20877150472 2104.23815628531 236.029384780591 123.315918514949 0.141261389034714 4553000 700.96523978014 -1783.60318386291 2087.35478720586 303.751603342959 104.84212163246 0.140877327316061 4553500 686.883755922105 -1816.57117810316 2045.42253283152 228.851354728358 187.306992416825 0.141253112029571 4554000 707.582446971602 -1731.74740910892 2107.05970026741 375.312291158482 26.4712202860936 0.140325550415403 4554500 731.096723185952 -1770.09886434026 2177.08119953476 406.982335194498 252.726474624146 0.140871618185857 4555000 710.367873894629 -1831.80844821161 2115.35422600454 283.545777792931 100.761633114245 0.143730705903777 4555500 744.475231266975 -1893.87425090792 2216.92011208534 323.045861177421 268.640239681868 0.1479926671673 4556000 702.851308301296 -1936.71832963227 2092.97117719671 156.252847564442 351.079239529221 0.150646245652894 4556500 660.487529309589 -1985.5106961392 1966.81907740043 -18.6916187387735 288.442658089339 0.152498647636689 4557000 673.190859503673 -2112.50839788893 2004.64742549711 -107.860972391823 70.7955176190289 0.155488957217322 4557500 710.832898485454 -2118.37540499007 2116.7389898284 -1.63641516167854 180.315785657519 0.158878802248195 4558000 698.624142099556 -2056.36268468259 2080.38339807904 24.0207133964564 155.217857486742 0.161384019102521 4558500 678.479466507811 -2000.94218461736 2020.39599407264 19.4538094552786 33.4717586876858 0.167281893016363 4559000 708.3574727805 -2146.68864331014 2109.36759478286 -37.3210485272807 203.771408900657 0.174414217602304 4559500 715.126965399608 -2155.37300235912 2129.52598784367 -25.8470145154547 263.257468635817 0.177550193383219 SHAKE stats (type/ave/delta/count) on step 4560000 Bond: 1 0.957204 1.11782e-07 1000 Angle: 1 104.52 5.32309e-06 500 4560000 726.013712571407 -2053.20889221457 2161.94486189979 108.73596968522 233.897384827706 0.177434913154725 4560500 726.123275623633 -2113.44827601826 2162.27112196033 48.8228459420698 244.439064057497 0.175574245433309 4561000 705.029038172233 -2045.66812776872 2099.4560848831 53.7879571143844 10.676033844629 0.174433511667847 4561500 707.966864848014 -2082.21325998259 2108.20443106015 25.9911710775532 263.87510182422 0.175710627868958 4562000 678.073741866874 -2112.68273167294 2019.18781537349 -93.4949162994528 144.315609033982 0.176548276201411 4562500 717.638370711315 -1966.99326313983 2137.00452401423 170.011260874398 267.41259720541 0.176251555256569 4563000 664.361695985307 -1947.67402041156 1978.35568420782 30.6816637962636 89.9283117739457 0.17520766586541 4563500 722.771881264258 -1980.46891073809 2152.29124184238 171.822331104286 55.0438818622066 0.175704746366996 4564000 706.502368332915 -2007.08015862397 2103.84341051568 96.7632518917117 246.63890192297 0.178179806619153 4564500 709.599065845858 -1963.7714426657 2113.064846917 149.293404251303 336.446809854456 0.180429178678704 4565000 696.325575116314 -2032.37341535533 2073.53865810636 41.1652427510307 199.066216452189 0.185033418749399 4565500 712.593389398425 -2086.93903821731 2121.98143114571 35.0423929283988 422.929820175245 0.191753804067146 4566000 691.466269762406 -2202.19460154283 2059.06847653765 -143.126125005179 168.107377607732 0.193757822042084 4566500 684.303746348258 -2200.81278206034 2037.73970488317 -163.073077177171 156.099218151797 0.194765776814866 4567000 672.234311918665 -2193.92500092202 2001.79899012907 -192.126010792951 193.192505903289 0.196326570236062 4567500 690.65428963895 -2325.51807881876 2056.65053838376 -268.867540434995 114.215731865169 0.198884876328162 4568000 717.738501109667 -2236.09959489202 2137.30269524225 -98.7968996497648 281.047419864659 0.203836426334021 4568500 712.130104264277 -2275.61151532418 2120.60184712681 -155.009668197371 55.0428045292853 0.210044082689014 4569000 714.516217643759 -2213.51122064704 2127.70728531806 -85.8039353289796 90.1715088562527 0.219546795430951 4569500 720.378979552648 -2233.11441911746 2145.16558915722 -87.9488299602426 180.356015451065 0.228793963509441 SHAKE stats (type/ave/delta/count) on step 4570000 Bond: 1 0.957196 1.46914e-07 1000 Angle: 1 104.52 1.15988e-05 500 4570000 737.461847795939 -2268.59271817195 2196.0354537143 -72.5572644576487 394.123794536809 0.233216739673655 4570500 734.99703673392 -2382.1850472942 2188.69566726287 -193.489380031323 168.032938879413 0.232866172965355 4571000 713.322851503191 -2355.42628648591 2124.15364473071 -231.272641755197 144.024701143215 0.232783389765867 4571500 715.253290590002 -2193.51612649184 2129.90216268936 -63.6139638024733 39.0744654002705 0.232851010464763 4572000 754.598715679788 -2254.05820906023 2247.06611997999 -6.99208908023638 217.747467588135 0.236971279447951 4572500 693.895172169158 -2432.78273008042 2066.30133314546 -366.481396934963 229.090431358206 0.245910321573272 4573000 701.923343585137 -2464.92914694305 2090.20785673129 -374.721290211755 181.614926644502 0.255707485029824 4573500 714.060399677385 -2493.72953708067 2126.3499372497 -367.379599830968 -36.7282739308708 0.257697788661965 4574000 691.385342205156 -2487.06321055006 2058.82748809135 -428.235722458713 182.617680421945 0.255646723449091 4574500 683.837668132134 -2548.64275393795 2036.35180354309 -512.290950394858 22.3146717919919 0.251235620291187 4575000 689.312050424788 -2528.44164465323 2052.65357920482 -475.788065448406 45.9887983506208 0.251567974963835 4575500 689.707629547971 -2432.89809657548 2053.83154628455 -379.066550290931 196.166712516063 0.253095723917923 4576000 704.564129817816 -2534.53289563923 2098.07166719142 -436.461228447813 168.763242269001 0.253142351483739 4576500 742.507107648011 -2594.82356278004 2211.05937602495 -383.76418675509 244.521982337587 0.25541997319656 4577000 717.826776149171 -2479.51312211771 2137.56556323604 -341.94755888167 281.892687738871 0.260948864518684 4577500 703.837495520246 -2670.55202368455 2095.90787433336 -574.644149351183 233.027066646313 0.269711456675066 4578000 721.887102607762 -2601.56437284783 2149.65652208818 -451.907850759651 146.519973789155 0.273342567832033 4578500 720.721773677279 -2533.05237628252 2146.18637152483 -386.86600475769 82.5665285675228 0.277874604639095 4579000 691.717070692668 -2627.03347010812 2059.81531888119 -567.218151226934 163.565869613949 0.282889748930718 4579500 695.888165380362 -2563.61247978408 2072.2361266048 -491.37635317928 154.497896618819 0.282484331889041 SHAKE stats (type/ave/delta/count) on step 4580000 Bond: 1 0.957198 4.13375e-07 1000 Angle: 1 104.52 4.63605e-05 500 4580000 702.167729225047 -2548.44064609619 2090.93559543564 -457.505050660552 335.035893657736 0.282531211922198 4580500 697.522139348405 -2565.02881963056 2077.10182206416 -487.926997566405 133.839608854488 0.283597563940031 4581000 745.498402509297 -2502.14926396639 2219.9669413282 -282.182322638194 185.25929916365 0.286955289751752 4581500 719.029702176016 -2485.89940819396 2141.14767153228 -344.75173666168 327.34838009188 0.285265810216224 4582000 726.364170976654 -2545.64869473626 2162.98846718632 -382.660227549944 305.245037152911 0.279498976242632 4582500 738.067288364172 -2553.75431051123 2197.83835234144 -355.915958169788 132.393440065225 0.268783759133758 4583000 682.648526846681 -2472.09646813359 2032.81074385284 -439.285724280751 285.74972643555 0.261179207493694 4583500 697.086914068701 -2346.62391166849 2075.80579550029 -270.818116168199 353.471822185875 0.25379331019363 4584000 709.746682913495 -2366.38399816132 2113.50442533733 -252.879572823993 101.511560265098 0.247429922707472 4584500 676.453650743579 -2249.28060632486 2014.36346065515 -234.917145669702 54.0294023048208 0.241411194805101 4585000 687.362423452378 -2314.37626614273 2046.84792299938 -267.528343143347 97.622324680424 0.237674770034159 4585500 675.431151720467 -2312.32995713116 2011.31863316631 -301.011323964847 223.330263626157 0.235170619998398 4586000 740.19941489832 -2263.90043902426 2204.1874610781 -59.7129779461643 178.490151158434 0.233889929657893 4586500 738.012950527163 -2384.70655992955 2197.67654354156 -187.030016387994 259.209361961923 0.232034949408414 4587000 724.425711702803 -2366.57131354546 2157.2160664802 -209.355247065262 66.3933709989066 0.226792167894296 4587500 718.312703578183 -2428.33655967056 2139.01257214265 -289.323987527912 32.0921678352586 0.22702918750497 4588000 712.249280797233 -2411.88201598622 2120.95673449136 -290.925281494864 197.489648549402 0.229671944996852 4588500 672.87342809714 -2336.79914223658 2003.70216897306 -333.096973263524 261.768671692502 0.232420906319878 4589000 669.251898400475 -2408.44360248486 1992.91787194898 -415.52573053588 411.788756478462 0.237833903692791 4589500 711.36245852269 -2485.50865513765 2118.31592919158 -367.192725946068 212.931389928133 0.241631779059889 SHAKE stats (type/ave/delta/count) on step 4590000 Bond: 1 0.957194 4.29368e-07 1000 Angle: 1 104.52 5.16518e-05 500 4590000 719.01445029791 -2337.76832063137 2141.10225404369 -196.666066587674 216.167572673083 0.244122848527002 4590500 720.346815403056 -2306.60029675289 2145.06980981209 -161.530486940806 369.644970256053 0.246184937705866 4591000 695.773998888716 -2258.01758029017 2071.89615828776 -186.121422002414 540.646764301204 0.240271175213348 4591500 722.104736723499 -2246.35966517982 2150.30459932163 -96.0550658581892 255.347074158116 0.226137352485854 4592000 701.288670370948 -2239.06892143959 2088.31790827627 -150.751013163324 172.127933322627 0.217063423460362 4592500 714.24446518046 -2345.37852784677 2126.89805288682 -218.480474959946 169.879143897901 0.214641523791478 4593000 762.632245107002 -2293.22293377305 2270.98859880835 -22.2343349646999 204.015697755948 0.213049834188106 4593500 716.546892246476 -2319.5426467933 2133.75428752686 -185.788359266441 108.584245971854 0.210481869583684 4594000 694.262915470751 -2295.4934363687 2067.39640990174 -228.097026466963 180.975891850602 0.207600597196463 4594500 725.668515663973 -2313.57306460109 2160.91692445529 -152.656140145801 55.6040108882558 0.204807547616287 4595000 727.739907717803 -2251.69893870992 2167.08517628059 -84.6137624293342 312.792813409656 0.205039231681287 4595500 719.185095935066 -2147.99820645293 2141.61040761169 -6.38779884124551 172.34637985394 0.200777415609928 4596000 721.990561252039 -2145.04195415958 2149.96460426423 4.92265010464871 114.246747568354 0.192867204557333 4596500 728.916986184313 -2112.72639522162 2170.59031495588 57.8639197342541 122.909089361614 0.187347298625187 4597000 743.507047312179 -2094.89958753308 2214.03702559509 119.137438062013 240.460124942672 0.185416156206213 4597500 706.857307399777 -2132.71221416801 2104.90035844738 -27.8118557206276 207.406263326117 0.184508015897742 4598000 707.045719528302 -2204.80793875482 2105.46141759286 -99.3465211619573 237.482297709875 0.181736628728817 4598500 702.808495707329 -2130.46153860229 2092.84368860256 -37.6178499997345 134.209005969276 0.175248504035616 4599000 690.805758204018 -2123.87998931902 2057.10158590576 -66.7784034132601 75.2021452481943 0.169887617917508 4599500 691.531710550074 -2061.65691976294 2059.26334802865 -2.39357173428698 -1.44554500137764 0.167098219731432 SHAKE stats (type/ave/delta/count) on step 4600000 Bond: 1 0.957202 4.44004e-07 1000 Angle: 1 104.52 5.60265e-05 500 4600000 713.028902636985 -2049.47295870435 2123.27831520187 73.8053564975266 57.8468050559489 0.166011542241346 4600000 713.0289 -2049.473 2123.2783 73.805356 57.846805 0.16601154 15.351875 14.663632 15.261177 4600500 692.002646360935 -2038.75444807929 2060.66571445637 21.9112663770866 250.43447025244 0.165022784641219 4601000 670.467745402195 -2054.57097846371 1996.53845670201 -58.0325217616989 4.72506522465092 0.162281648760067 4601500 701.498404379339 -1908.2847020035 2088.94246033906 180.657758335567 287.69122745739 0.160454462870439 4602000 665.984676986871 -1950.3828643278 1983.18864449016 32.8057801623577 47.8651145792918 0.155964896883064 4602500 701.295760496152 -1900.91337057361 2088.33902145841 187.425650884803 118.984246016175 0.153250901102603 4603000 695.243315210534 -1845.64629809951 2070.3158729137 224.66957481419 159.538109016416 0.151603240313535 4603500 732.598430875675 -1809.32485869245 2181.55302860307 372.228169910627 138.72240536467 0.151093518426566 4604000 715.982351002247 -1779.66514276355 2132.07318010264 352.408037339085 134.053279848063 0.151124574909904 4604500 717.327636321806 -1809.25332567752 2136.07921006329 326.825884385773 116.188265699042 0.150763324919285 4605000 710.585917353876 -1799.95383634303 2116.00352219307 316.04968585004 279.080292372298 0.150245171904938 4605500 692.708970003485 -1838.70170250632 2062.76902565203 224.067323145708 103.317021024215 0.148632913806103 4606000 709.380944275827 -1822.45514825024 2112.4153181279 289.960169877656 139.057953163656 0.147927147869173 4606500 716.453860858412 -1736.82601030052 2133.47725593925 396.651245638726 178.380598304854 0.147988463214058 4607000 731.030610643828 -1791.09641057601 2176.88432767369 385.787917097681 325.37288469073 0.147439914535717 4607500 717.013658703058 -1806.01580266112 2135.1442383295 329.12843566838 239.278268720613 0.146330657278004 4608000 721.976488227933 -1813.06791150656 2149.92269720155 336.854785694997 197.546740608837 0.144314880773054 4608500 713.513267683713 -1819.43533090907 2124.72067160083 305.285340691758 174.058773186576 0.140109792057548 4609000 728.650903064296 -1767.10528074322 2169.79796486083 402.692684117614 117.787524388375 0.135904725667755 4609500 735.467538172649 -1869.54194778813 2190.09674020456 320.554792416428 157.923730858817 0.132560737006386 SHAKE stats (type/ave/delta/count) on step 4610000 Bond: 1 0.957227 1.9757e-07 1000 Angle: 1 104.52 2.11338e-05 500 4610000 708.564650288362 -1754.32429448891 2109.98453402363 355.660239534723 76.9523574388522 0.128041593838271 4610500 669.156839861025 -1664.52916660724 1992.6348038507 328.105637243454 134.257280449494 0.124303045006175 4611000 693.584191664273 -1709.24954944313 2065.37528630496 356.125736861829 180.835329656818 0.124038505771428 4611500 719.418517775843 -1816.87201407908 2142.3054979944 325.433483915313 132.102893295872 0.123759504286845 4612000 692.065845488138 -1737.67180431991 2060.8539106653 323.182106345389 104.532761029743 0.122550439253591 4612500 693.16914544328 -1658.05547389241 2064.13934953215 406.083875639742 279.913659858489 0.121787453329555 4613000 697.832818117141 -1680.35261305037 2078.02697038593 397.674357335564 133.161791777 0.120494742442981 4613500 707.507305983895 -1640.81480863287 2106.83594323709 466.021134604227 91.0929716854896 0.119858136081427 4614000 669.829352203763 -1689.74914092566 1994.63743076913 304.888289843471 199.766426912894 0.11919549725947 4614500 714.380949870527 -1659.08699450622 2127.30448098771 468.217486481488 131.705096024376 0.118922042227959 4615000 694.182451598989 -1644.79325248717 2067.15680223164 422.363549744472 117.539941452469 0.119549481398533 4615500 709.921657027707 -1737.02170498704 2114.02546837086 377.003763383821 249.59225331505 0.121044761427609 4616000 700.022766533205 -1701.68192916294 2084.54826281327 382.866333650335 185.608178650693 0.12225479797198 4616500 695.606003091626 -1729.34840090496 2071.39589549099 342.047494586038 129.693355882551 0.122715338888676 4617000 692.734555383563 -1797.80182285791 2062.84521454494 265.043391687026 51.6407681299935 0.122631222494824 4617500 684.607760650767 -1740.89116221366 2038.64500756255 297.753845348887 169.213795642024 0.122596978640955 4618000 674.354818811549 -1817.02635564577 2008.11349755821 191.087141912442 -3.51754287162594 0.122570392972033 4618500 681.961877059943 -1843.54478120153 2030.76601804028 187.221236838758 80.2353208855402 0.12402956414248 4619000 692.357018819334 -1827.01225450244 2061.72097512482 234.708720622381 158.265062702676 0.126653229704466 4619500 718.134576562908 -1803.09083242936 2138.48214030814 335.391307878784 74.4252603651991 0.130484385835783 SHAKE stats (type/ave/delta/count) on step 4620000 Bond: 1 0.957184 1.21583e-07 1000 Angle: 1 104.52 1.13218e-05 500 4620000 722.276370742987 -1835.17340863307 2150.81569612343 315.642287490363 94.1361999494427 0.133571263471956 4620500 696.795152118492 -1813.18744146363 2074.93697823385 261.749536770219 48.3435207913407 0.13763751750634 4621000 707.012237312791 -1862.71421341921 2105.3617132725 242.647499853287 167.557386154642 0.142654727773249 4621500 700.812593533323 -1861.41908247797 2086.90023274872 225.481150270749 200.597785285453 0.144519965314895 4622000 684.013734048715 -1777.65831467097 2036.87609777765 259.217783106672 215.474323345714 0.144301041527975 4622500 676.024655813482 -1817.93143362662 2013.08598700852 195.154553381903 37.9070211488947 0.14359309750034 4623000 695.392678638358 -1894.84124306518 2070.76065169646 175.919408631276 127.208742749011 0.142550949718446 4623500 697.940836079373 -1901.03177701317 2078.34862943231 177.316852419133 183.336847076315 0.139122962388936 4624000 703.738544390135 -1861.49353604404 2095.61321476479 234.119678720751 99.3188635448819 0.136023267154859 4624500 698.208423243816 -1837.14014160804 2079.14545831482 242.005316706778 174.552054891843 0.134092496766892 4625000 706.50824146924 -1730.57237504997 2103.86089971276 373.288524662783 192.742126562223 0.132608202272407 4625500 710.072305840937 -1684.3952885009 2114.47407481186 430.078786310963 226.435382159503 0.13154451127711 4626000 708.907896462385 -1816.76662597775 2111.00666251714 294.240036539382 230.624759773919 0.130773990897072 4626500 683.840093090565 -1793.22563848407 2036.35902465521 243.133386171148 81.682916298073 0.128291922564351 4627000 711.821105378868 -1822.84097966715 2119.68170121072 296.840721543577 86.3276918285515 0.125440074729518 4627500 711.064472347188 -1664.19453896792 2117.42857724507 453.234038277158 93.6537133558809 0.121706479423839 4628000 699.9197502558 -1702.41334448394 2084.24149793022 381.828153446282 128.40794378146 0.119203033498153 4628500 684.058939413709 -1608.01815124543 2037.01071163533 428.9925603899 189.820281284408 0.116116343074457 4629000 680.897777299221 -1623.5594286938 2027.59731065858 404.037881964785 140.565974500383 0.114113637397583 4629500 695.538679531929 -1585.84831164296 2071.19541742639 485.347105783434 106.24328517049 0.112262715170704 SHAKE stats (type/ave/delta/count) on step 4630000 Bond: 1 0.957213 1.22991e-07 1000 Angle: 1 104.52 1.31955e-05 500 4630000 722.063502628718 -1626.03903848652 2150.18181122851 524.142772741994 140.064941025494 0.110142480400178 4630500 707.696749090098 -1533.62825419106 2107.40007245805 573.771818266997 146.900286187433 0.107270622640771 4631000 726.923023110851 -1541.6294825003 2164.65263341234 623.023150912044 151.538857619911 0.105965500113155 4631500 701.443412959426 -1530.46608607009 2088.7787052809 558.312619210812 168.033048604405 0.106030492101995 4632000 734.686604487713 -1560.49082894358 2187.77125304309 627.280424099514 154.213871780242 0.10573216083132 4632500 711.39970116753 -1498.34139056809 2118.42683142836 620.08544086027 165.980763816089 0.104991798028221 4633000 693.028444966903 -1411.20195362714 2063.72036753952 652.518413912384 145.995853177588 0.103195981145455 4633500 713.556977071035 -1357.95438812281 2124.85083069246 766.896442569651 171.833264423742 0.100650272911536 4634000 731.290503488813 -1376.01180365315 2177.65824418674 801.646440533595 324.933824044481 0.0983674423273389 4634500 725.823013559201 -1472.02257116006 2161.37699280521 689.354421645156 135.173290063799 0.0959176375189766 4635000 704.295033422476 -1485.70479198229 2097.27034407701 611.565552094724 23.6076722415725 0.0949564900531906 4635500 723.541263501433 -1381.66744693682 2154.58233076494 772.914883828121 126.188571814528 0.095786741571323 4636000 756.883199325541 -1450.7600537121 2253.8689221785 803.108868466397 211.764704199201 0.100896135186563 4636500 746.160635095196 -1550.27934226055 2221.93895688614 671.659614625589 168.543771504725 0.106173404779429 4637000 712.652111496083 -1457.91862716026 2122.15629552514 664.237668364883 156.466659527032 0.107894202100859 4637500 729.217084101908 -1527.38783705419 2171.48395530974 644.096118255546 231.734955475581 0.109269690885743 4638000 706.119722992475 -1479.75441821311 2102.70395803239 622.949539819278 219.722340756474 0.110789576507814 4638500 712.700237550569 -1677.84580885655 2122.29960669739 444.453797840841 198.899976282941 0.113956723957731 4639000 708.345984607743 -1677.44069585994 2109.33338496611 431.892689106166 92.5823491416801 0.116398758333958 4639500 710.031928860018 -1625.59379384472 2114.35383905746 488.760045212735 153.809942778794 0.118204208344595 SHAKE stats (type/ave/delta/count) on step 4640000 Bond: 1 0.957184 2.00392e-07 1000 Angle: 1 104.52 2.0181e-05 500 4640000 713.168166950657 -1661.33920897424 2123.69302054721 462.353811572969 247.790962192758 0.121010395716495 4640500 723.897601951573 -1665.82324354352 2155.64344582108 489.820202277559 252.176710030723 0.123239683636155 4641000 705.168813840891 -1619.64860094296 2099.87231295626 480.223712013305 96.9488653883084 0.125042272801632 4641500 716.723651167206 -1773.22996068472 2134.28064540943 361.050684724707 208.387566152943 0.127799867739605 4642000 701.533177714375 -1798.47355366615 2089.0460093929 290.572455726758 254.382148804956 0.129529217349589 4642500 719.03651635646 -1787.20830484372 2141.16796299805 353.959658154333 143.455838606374 0.130156233906592 4643000 719.802980016419 -1787.29458647371 2143.45036089604 356.155774422326 209.971307036365 0.129924362349967 4643500 746.962414144094 -1765.03763847084 2224.32651798193 459.288879511082 180.406818432889 0.130662393457705 4644000 721.719417414171 -1749.99255604532 2149.1571842156 399.164628170277 235.478033697011 0.131039068444904 4644500 716.588360585648 -1760.90085060959 2133.87777315978 372.97692255019 142.615838586234 0.127890522452409 4645000 720.211874420807 -1776.59714908232 2144.66797860948 368.070829527154 141.410385430091 0.123995213856248 4645500 723.46878532293 -1760.51887600582 2154.36650312573 393.847627119908 90.2048732831326 0.120342745029113 4646000 746.689172075136 -1802.24494129344 2223.5128497594 421.267908465952 139.64285299162 0.120085935339709 4646500 713.606480481549 -1709.26973971127 2124.99824339576 415.728503684493 182.65860675825 0.121563357711899 4647000 730.455190261214 -1682.08069015488 2175.17082403308 493.090133878205 97.5611293115959 0.124891999296898 4647500 679.261498016574 -1831.12147027405 2022.72475036599 191.603280091939 177.800325435801 0.129845347094893 4648000 673.1492679801 -1822.41661690937 2004.52357304208 182.106956132706 139.962452458503 0.134656856693765 4648500 707.036902200889 -1988.77251894629 2105.43516109747 116.662642151187 124.714134885737 0.138012308033877 4649000 692.674720265842 -1906.77745338105 2062.66703578181 155.88958240076 86.5516861466812 0.140472872750233 4649500 682.023030791309 -1976.7303439846 2030.94812340968 54.2177794250779 146.563981598789 0.144112120914831 SHAKE stats (type/ave/delta/count) on step 4650000 Bond: 1 0.9572 3.9941e-07 1000 Angle: 1 104.52 5.25164e-05 500 4650000 700.955346824766 -1987.48980074302 2087.32532767408 99.8355269310637 283.148575800288 0.145804102579111 4650500 727.011247934632 -1915.74593624366 2164.91535187229 249.16941562863 69.3187292344996 0.147343494895686 4651000 740.248033773207 -1905.41686009282 2204.33223978535 298.915379692533 159.809583144941 0.152084440160367 4651500 714.139011208218 -1912.27662991946 2126.58402896481 214.307399045349 153.548254655479 0.154332918232051 4652000 709.35840135843 -1903.99736010178 2112.34818916932 208.350829067536 297.903530154049 0.155229973173295 4652500 696.005882808673 -1983.39298050546 2072.58666900488 89.1936884994152 270.949691263872 0.154091785230063 4653000 701.815223133601 -2011.82728300571 2089.88589248927 78.0586094835608 155.497437912216 0.155072907536148 4653500 729.529164045895 -1983.95320823022 2172.41327609215 188.46006786193 236.58994882803 0.157731852521527 4654000 748.563150800717 -1986.52214013879 2229.09323840348 242.571098264687 129.274160039404 0.159664492593571 4654500 740.558754660675 -1926.69266447343 2205.25751352952 278.564849056088 266.297190955718 0.162612096397508 4655000 734.704566286818 -2018.52919456553 2187.82474021367 169.295545648144 252.110014217983 0.166518243434337 4655500 723.452841247742 -1979.17843321925 2154.31902439243 175.140591173183 232.656604976026 0.172629779284163 4656000 724.656002060087 -1984.89006198292 2157.9018318398 173.011769856874 195.615872113151 0.178950839983452 4656500 678.532638307356 -2004.18019125812 2020.55433061206 16.3741393539403 169.788411148717 0.184337083640374 4657000 695.057648311568 -2047.89995494531 2069.76298859307 21.8630336477618 279.640421690716 0.184988287483606 4657500 698.747513724643 -1987.88416241245 2080.75077771161 92.8666152991591 38.1542776551879 0.182790609226307 4658000 701.72620875037 -2034.86818654655 2089.62082285611 54.7526363095603 311.267748882958 0.182807285877754 4658500 695.554916264191 -1986.21853625608 2071.24376764248 85.0252313863953 74.6707114778469 0.181570335911403 4659000 727.334424410777 -2204.07297431713 2165.87771623261 -38.1952580845104 157.307389477396 0.181602907119433 4659500 721.03995358772 -2046.46293858057 2147.1338569657 100.670918385136 303.918786506536 0.179308497681733 SHAKE stats (type/ave/delta/count) on step 4660000 Bond: 1 0.957209 2.9418e-07 1000 Angle: 1 104.52 3.31624e-05 500 4660000 722.819856960823 -2080.51836215727 2152.43410527441 71.915743117142 94.4881736379622 0.17609400512351 4660500 728.206238690557 -2115.76336243311 2168.47383028675 52.7104678536366 96.8048430499049 0.175020638816793 4661000 749.691781744682 -2106.59055100471 2232.45410862953 125.863557624819 101.658467234669 0.17531322105978 4661500 713.535946117538 -2099.60743634966 2124.78820410419 25.1807677545316 233.284783180115 0.178430347168237 4662000 687.937052120162 -2171.76785341503 2048.55906904843 -123.208784366607 -36.8293148304583 0.182155617517638 4662500 677.84755900442 -2117.02210426104 2018.51428143209 -98.5078228289424 367.314253577434 0.188756732499807 4663000 720.714247557404 -2270.17748307263 2146.163960025 -124.013523047627 432.310465009763 0.193406717780152 4663500 701.172199010418 -2235.84035812418 2087.97107645326 -147.869281670917 487.949300691031 0.193683207844577 4664000 707.285042383016 -2265.10373418767 2106.17408018742 -158.929654000253 164.663815678505 0.192037779128627 4664500 704.542419345784 -2258.07289223597 2098.00701711299 -160.065875122979 255.599995451667 0.191838088706109 4665000 702.899176267132 -2278.07155832119 2093.11371982504 -184.957838496158 69.3789307745232 0.190005106244893 4665500 683.908887198567 -2312.71908925581 2036.56388176156 -276.155207494247 85.7052111272541 0.188810028899853 4666000 683.285353456327 -2257.64813123072 2034.70710475182 -222.941026478901 13.0411245949485 0.190217644744254 4666500 692.726011388118 -2370.64746323814 2062.81977198548 -307.827691252668 42.9607418839832 0.191420103720842 4667000 695.244371522585 -2273.82580465584 2070.31901843061 -203.506786225226 169.89971209147 0.190877356701702 4667500 697.412709126982 -2243.26654215134 2076.77595755107 -166.490584600275 206.266550185151 0.187570882264845 4668000 714.025144654769 -2198.00173288812 2126.2449538125 -71.7567790756239 -43.9297999741653 0.182979784933104 4668500 690.137430926458 -2075.70439157678 2055.11142139678 -20.5929701799996 47.6166394170044 0.178855126258869 4669000 667.246101809859 -2042.07481042874 1986.94495221205 -55.1298582166889 1.51615445331398 0.17653348858083 4669500 705.154385623936 -2111.66906864701 2099.82934818994 -11.8397204570747 410.831949107148 0.176190014900655 SHAKE stats (type/ave/delta/count) on step 4670000 Bond: 1 0.95723 8.97858e-08 1000 Angle: 1 104.52 6.20272e-06 500 4670000 724.066274981257 -2070.79658005718 2156.14572530086 85.3491452436797 145.954912758526 0.172392756949524 4670500 702.40749550392 -2008.40665024443 2091.64957847162 83.2429282271869 163.515758972316 0.1646416432313 4671000 704.523236518132 -1949.67986291292 2097.9498939279 148.270031014985 75.2653712866912 0.158672772142242 4671500 726.586903564027 -1938.34693660017 2163.65172679769 225.304790197517 227.3087942365 0.154071983498608 4672000 723.042639506788 -1865.51190950271 2153.09751365394 287.585604151228 139.468388745446 0.150118096449801 4672500 708.984627902211 -1831.12870464983 2111.23515564227 280.10645099244 244.529526168223 0.14980268528851 4673000 734.110729893816 -1902.09629833909 2186.05639683884 283.960098499757 171.055741246039 0.151790554165077 4673500 728.33608054024 -1897.48705980548 2168.86047714331 271.373417337829 253.500090426463 0.153338600647969 4674000 765.836542262994 -1918.61008598411 2280.53044857295 361.920362588836 209.87405122929 0.155274761825262 4674500 735.377722418913 -1859.15939994272 2189.82928422687 330.669884284153 28.2551153930927 0.157415590238463 4675000 692.706794604098 -1922.31957489529 2062.76254768412 140.442972788837 153.431300500135 0.165074723156511 4675500 686.484435554928 -1979.96330117904 2044.23342496604 64.2701237869944 60.0604350518387 0.170343264283516 4676000 697.022053263783 -2049.2129818234 2075.61265109888 26.3996692754827 461.285321657772 0.173281829085135 4676500 690.359054922214 -2001.87444014097 2055.77137981162 53.8969396706461 153.299661573308 0.171543273272051 4677000 704.771766504748 -2004.37403995751 2098.68997378905 94.3159338315413 -103.482598408926 0.16920095578077 4677500 705.409042918603 -1991.91978394554 2100.58767412816 108.667890182623 186.116437722088 0.168950733146443 4678000 681.905020706883 -1941.14207238725 2030.59670952967 89.4546371424149 216.553856292608 0.169138943794416 4678500 671.227993456345 -1886.33310851592 1998.80234558727 112.469237071356 140.688322338144 0.167031329850744 4679000 694.158951435473 -1947.3958042995 2067.08682275758 119.691018458084 263.862146796073 0.165872089300326 4679500 696.411040916056 -1999.34021380566 2073.79316066385 74.4529468581904 62.2833073707687 0.165976436367318 SHAKE stats (type/ave/delta/count) on step 4680000 Bond: 1 0.957198 1.20136e-07 1000 Angle: 1 104.52 1.609e-05 500 4680000 682.455632680954 -1882.66510169529 2032.23633796592 149.571236270632 169.392625127606 0.167562894725866 4680500 683.511410217077 -1985.62743000768 2035.38026318387 49.7528331761944 242.014411999619 0.16711956425133 4681000 687.61999585229 -2005.44162309783 2047.61492962325 42.173306525415 53.0513773932232 0.164215034214881 4681500 701.056162408807 -1979.51438981239 2087.62553926808 108.111149455694 104.797460441573 0.159693662779415 4682000 687.720535467045 -1881.60234774557 2047.91431942784 166.311971682269 196.956213020339 0.153163383366476 4682500 704.304167861021 -1801.13001571869 2097.2975448752 296.167529156516 107.11918091369 0.149080098545762 4683000 702.092577304828 -1766.13361842548 2090.71180585017 324.578187424695 223.743866854136 0.147392822470763 4683500 712.523407406959 -1752.28660600365 2121.77303672525 369.486430721603 233.777445583473 0.147260585433205 4684000 706.297239187955 -1836.92813425897 2103.23257094985 266.304436690884 240.913288457839 0.147966924582712 4684500 706.320572090711 -1841.52040191485 2103.30205234993 261.78165043508 172.5415831862 0.148435016307885 4685000 726.265069500968 -1835.25264162641 2162.6933599143 327.440718287893 115.442001975652 0.149896022149978 4685500 724.172378891737 -1867.91017687003 2156.46168462796 288.551507757929 216.449711146152 0.150505322162565 4686000 727.029861911453 -1854.33038493133 2164.97078111674 310.640396185405 235.04122252651 0.151085774389424 4686500 731.305424824803 -1804.15694484802 2177.70267737736 373.545732529333 309.519599747234 0.150866857494843 4687000 650.225773269792 -1929.14520793987 1936.26132021189 7.11611227201934 192.992590195083 0.150909335818077 4687500 705.082926768722 -1900.16863652565 2099.61655592143 199.447919395771 112.898379765353 0.153068296259279 4688000 705.298322293009 -1857.96641054672 2100.2579670118 242.291556465085 202.692802815083 0.156808413981093 4688500 695.053851456279 -2017.9195985199 2069.75168220637 51.8320836864664 222.644073682474 0.161795924301041 4689000 721.018491358596 -2014.4887980284 2147.06994611226 132.581148083859 130.868250902352 0.165701887757978 4689500 710.700079262867 -2044.3468251372 2116.34347686375 71.9966517265525 157.282461063541 0.169515961905272 SHAKE stats (type/ave/delta/count) on step 4690000 Bond: 1 0.957205 7.23717e-07 1000 Angle: 1 104.52 6.39998e-05 500 4690000 675.355440008143 -2109.80980259074 2011.09317661554 -98.7166259751937 192.774490872381 0.169982725286149 4690500 672.866563319442 -2100.03298896427 2003.6817268373 -96.3512621269656 61.4895813115155 0.167758386929284 4691000 693.873140358389 -1998.50174521055 2066.23572617514 67.7339809645955 74.6658199434031 0.162033249079125 4691500 717.745521793109 -1934.54259610191 2137.32360163869 202.781005536783 146.997842563997 0.151977480735193 4692000 717.436689480924 -1865.4826930991 2136.40395174922 270.921258650121 132.120965119935 0.148100615195545 4692500 709.328322673286 -1815.4823614648 2112.2586199812 296.776258516395 55.2312636097205 0.146938326967253 4693000 689.357582501999 -1978.18289774164 2052.7891659557 74.6062682140509 297.101797799348 0.148087668268894 4693500 687.260928059519 -1946.65259222638 2046.54568705081 99.8930948244333 118.310603726037 0.146110522166072 4694000 711.713469101336 -1854.01168560418 2119.36117875621 265.349493152031 178.922614961855 0.144796823626172 4694500 700.883846544554 -1904.35903711181 2087.112412049 182.753374937191 227.929379373136 0.14841789968423 4695000 709.046223418334 -1972.69288246885 2111.41857657124 138.725694102385 120.812464721252 0.1565622689918 4695500 682.527257481138 -2065.97696287503 2032.44962439021 -33.5273384848156 124.704877368662 0.160821104748212 4696000 720.760098976033 -2082.98764529687 2146.30049772009 63.3128524232116 123.465250606825 0.161929401855222 4696500 714.173441926648 -2076.45412906916 2126.68655776491 50.2324286957432 156.506730235454 0.163891029064524 4697000 699.021901381427 -2105.61713423399 2081.56785729906 -24.0492769349353 204.66621305277 0.165776692247469 4697500 698.104952595986 -2120.15579164231 2078.83734039424 -41.3184512480752 83.2506463001831 0.167211383578301 4698000 695.697528106115 -2051.01038615723 2071.66844135532 20.6580551980965 138.535849924528 0.171987939024293 4698500 697.345134503052 -2052.07124359244 2076.57473186006 24.5034882676191 99.4807357684208 0.177595613072082 4699000 693.197521861554 -2134.96261913071 2064.22384966021 -70.7387694704971 332.851093011124 0.183978972503156 4699500 730.32503495974 -2138.12863940128 2174.78324377062 36.6546043693425 -2.69637282155166 0.18591072734557 SHAKE stats (type/ave/delta/count) on step 4700000 Bond: 1 0.957192 6.47176e-07 1000 Angle: 1 104.52 6.07773e-05 500 4700000 748.145070175637 -2190.05453115491 2227.84826569346 37.7937345385435 181.839532513484 0.188377491493731 4700000 748.14507 -2190.0545 2227.8483 37.793735 181.83953 0.18837749 15.337358 14.677509 15.250402 4700500 727.179957914151 -2198.19041909818 2165.41774138237 -32.7726777158109 238.935817068709 0.191750381191609 4701000 718.299644549396 -2245.96806496466 2138.97368458488 -106.994380379779 306.007560740676 0.197122604507622 4701500 720.094247077756 -2207.20423629858 2144.31770446792 -62.8865318306598 383.686614761195 0.20141393737565 4702000 695.508319104401 -2180.80859425416 2071.10500925756 -109.703584996599 210.992864861388 0.200192553546153 4702500 688.033917435257 -2214.2842425611 2048.84751741605 -165.436725145048 100.310948237536 0.198845104205908 4703000 668.169138012744 -2195.46138486595 1989.69359640654 -205.767788459413 168.688574907825 0.198672472227669 4703500 703.25233476271 -2175.67018031147 2094.1653655195 -81.504814791967 23.6318145880991 0.198967314931858 4704000 683.762558630545 -2107.90516930202 2036.12814027306 -71.7770290289591 157.363673829177 0.196143573191005 4704500 706.330237868554 -2099.40645363105 2103.33083538582 3.92438175477082 222.963582288383 0.188397244958856 4705000 704.546755610382 -2095.40740701392 2098.0199297685 2.61252275457855 196.257082000044 0.180317757024874 4705500 726.690466234491 -2020.69322642806 2163.96011874597 143.266892317904 177.416098747115 0.175154161832212 4706000 707.805475959511 -2004.62910510886 2107.72384250896 103.094737400095 315.874165234083 0.171879376797646 4706500 713.82571110296 -1998.12576815861 2125.65107475049 127.525306591887 62.429519583111 0.168808980189442 4707000 710.918895344319 -1918.68243729018 2116.99507378927 198.312636499083 125.931596689231 0.168358980634445 4707500 698.391485017962 -1976.68144700518 2079.69058501859 103.009138013405 196.784993922267 0.166566433602817 4708000 708.62538733616 -1995.01512227733 2110.16539858051 115.150276303184 77.0969067164417 0.163586937090712 4708500 715.776598237028 -1969.67643944172 2131.46048350217 161.784044060446 216.455989051943 0.161866259879445 4709000 717.029885407785 -1958.22001462969 2135.1925586853 176.972544055612 90.3775282655498 0.157807690198223 4709500 666.891972642393 -1915.62215118908 1985.89041602245 70.2682648333757 63.4712212650336 0.149025210455159 SHAKE stats (type/ave/delta/count) on step 4710000 Bond: 1 0.957211 3.91213e-07 1000 Angle: 1 104.52 5.3316e-05 500 4710000 718.951634548798 -1866.13280551128 2140.91519946926 274.782393957981 118.360450321814 0.143209355820312 4710500 709.572001843005 -1832.21484070708 2112.98425493796 280.769414230877 81.5259983416174 0.140681941898889 4711000 684.327363189737 -1779.1965145131 2037.81003180428 258.613517291185 145.733524616743 0.138570162667414 4711500 674.722137164396 -1813.92290367644 2009.20730888969 195.284405213248 75.9138793548669 0.136062746880082 4712000 703.014280240452 -1632.04359064806 2093.45647980242 461.412889154366 244.107027904394 0.134222960772505 4712500 720.535452056455 -1685.11931461843 2145.6315375543 460.512222935871 210.860328630089 0.13242216649836 4713000 689.35751221048 -1595.67164712711 2052.78895663956 457.117309512451 253.675408953658 0.128156355294797 4713500 702.145535086634 -1648.12702040588 2090.86950508132 442.742484675434 208.936776055053 0.122626599397448 4714000 702.532461385536 -1647.81826533953 2092.02170552789 444.203440188365 204.778295964671 0.120547540080591 4714500 717.070650616049 -1680.39023353324 2135.31395051444 454.923716981203 173.834686041285 0.120841906901089 4715000 711.535856813989 -1651.03913015746 2118.83227969357 467.793149536117 170.077552335133 0.121825745211952 4715500 701.372004634834 -1641.11382992122 2088.56606348396 447.452233562738 159.355502923301 0.122837265178351 4716000 731.771440616543 -1698.22999157898 2179.09039282828 480.860401249291 127.094037346094 0.124650569436622 4716500 695.598907845107 -1735.47371193823 2071.37476705844 335.901055120218 120.925734795502 0.127221116918397 4717000 739.234125568966 -1732.67467416853 2201.31299428814 468.638320119609 207.280692387499 0.130774301342725 4717500 718.740304117173 -1707.12002426258 2140.28589353067 433.165869268096 152.680080122117 0.135179293338054 4718000 673.211343353787 -1782.03337380395 2004.70842290493 222.675049100978 241.81587228011 0.13953239354667 4718500 718.290482778887 -1757.63850834012 2138.94640239677 381.307894056652 180.860557103605 0.143897743934674 4719000 686.97978402994 -1904.68806596152 2045.70848813889 141.02042217737 118.847772220194 0.148055688703172 4719500 677.635594184906 -1872.69719776691 2017.88308639471 145.185888627798 176.073686552027 0.153766617051268 SHAKE stats (type/ave/delta/count) on step 4720000 Bond: 1 0.957186 1.15784e-07 1000 Angle: 1 104.52 1.02622e-05 500 4720000 716.935268009976 -1904.01159891018 2134.9108042315 230.899205321321 281.144961218432 0.158854213537508 4720500 750.164961346862 -2001.5307417291 2233.86315668465 232.33241495555 285.045154788355 0.160616676288994 4721000 717.67461025191 -1974.92019113796 2137.11243917786 162.1922480399 187.169746802317 0.16053197482104 4721500 712.24994958895 -2040.28000106932 2120.95872603889 80.6787249695644 241.154402632865 0.160610370512211 4722000 693.488699356271 -1916.15041251756 2065.090926518 148.940514000436 136.10867637162 0.159369803348441 4722500 715.479811132311 -1999.89268239466 2130.5767021837 130.68401978904 166.647706588568 0.158855731820516 4723000 722.324119743562 -1911.84217006093 2150.95788449352 239.115714432593 349.248959440058 0.159911447135453 4723500 742.159159921782 -1992.10669669304 2210.02324711181 217.916550418765 103.795765062494 0.160804749905106 4724000 709.470166289112 -1851.33123768744 2112.68100604791 261.349768360468 168.11612956814 0.162280817171061 4724500 710.845258899016 -1985.12305970984 2116.77579702932 131.652737319477 243.36303078518 0.16475356478754 4725000 715.046090006754 -1989.37963772947 2129.28515473403 139.905517004561 178.56504849686 0.166423224948211 4725500 714.457504443918 -1988.22964510228 2127.53244743481 139.302802332522 156.741517586419 0.167747643240296 4726000 723.644052070871 -2015.6402137867 2154.88841757254 139.248203785842 154.646405088051 0.169618262220322 4726500 738.654445738202 -2086.64113002584 2199.58680673828 112.945676712437 202.22670522594 0.176229482308458 4727000 727.824784121524 -2050.15197895229 2167.33792371737 117.185944765084 174.490121356208 0.181834055502765 4727500 703.035334223654 -2146.5792650194 2093.51917496922 -53.0600900501809 303.01252830374 0.185295665021439 4728000 736.121847582399 -2184.74535327563 2192.04516189689 7.2998086212524 129.665472436428 0.187073151638427 4728500 710.965878653524 -2178.88027403131 2117.13498206121 -61.7452919701032 146.902517510209 0.189295137130866 4729000 689.789699350474 -2200.45398662514 2054.07593614216 -146.378050482983 9.55543865492115 0.193549680822767 4729500 690.336199326026 -2318.58843794961 2055.70331974899 -262.885118200613 105.424869582482 0.201383088621761 SHAKE stats (type/ave/delta/count) on step 4730000 Bond: 1 0.957183 4.65597e-07 1000 Angle: 1 104.52 5.30111e-05 500 4730000 676.39323930713 -2222.27356692445 2014.18356571327 -208.09000121118 16.3190002439312 0.204659390978786 4730500 649.602067637039 -2207.43123184654 1934.40403134155 -273.027200504987 -48.4726796433111 0.211386349378564 4731000 684.400896074946 -2281.41333333899 2038.02900017995 -243.384333159037 124.336810873924 0.221381398023741 4731500 708.374603133027 -2360.54866829592 2109.4186060475 -251.13006224842 111.424301462231 0.225932595437448 4732000 706.460479549416 -2361.25303916936 2103.71867287135 -257.534366298009 463.40177957389 0.23037471867086 4732500 695.588984527092 -2336.06335204854 2071.3452171119 -264.718134936639 194.507490663067 0.230750067070346 4733000 699.924226011388 -2321.39607819829 2084.25482596608 -237.141252232206 66.7751658923914 0.229924822958525 4733500 683.358211513292 -2241.04865661068 2034.92406360422 -206.124593006468 212.945106558882 0.23142468177365 4734000 685.216892689149 -2375.45757354839 2040.45889875743 -334.99867479096 104.537851322431 0.237705505936142 4734500 672.695443840666 -2403.1150607188 2003.17216224988 -399.942898468924 223.543607073962 0.248934132115048 4735000 688.935300076374 -2411.27204667603 2051.53168100115 -359.740365674876 75.0728171338039 0.253757984205814 4735500 706.740589669742 -2356.96733769904 2104.55279297806 -252.414544720978 220.641770061769 0.255613807332309 4736000 698.806181817957 -2437.40690551184 2080.92548127533 -356.481424236511 163.36520574725 0.258801161804301 4736500 709.108841071976 -2566.0066736896 2111.60504125119 -454.401632438417 215.624336599654 0.26205778368897 4737000 701.186982253254 -2549.84788421299 2088.01509842604 -461.83278578695 257.048773574543 0.262888592200414 4737500 687.693283943017 -2507.71978159516 2047.83316904275 -459.886612552404 186.23807711421 0.264122786679168 4738000 710.338601306395 -2668.67617539818 2115.26705723537 -553.409118162809 617.41591321984 0.271742668876708 4738500 751.927874620649 -2705.72963045225 2239.11281137883 -466.61681907342 263.267481651197 0.26937367991759 4739000 694.651777546238 -2626.83735086128 2068.55437476043 -558.282976100847 66.4872892460447 0.256664379264193 4739500 693.399614207831 -2645.21321205884 2064.82564615813 -580.387565900715 181.062853159378 0.250340293623919 SHAKE stats (type/ave/delta/count) on step 4740000 Bond: 1 0.957203 9.03788e-08 1000 Angle: 1 104.52 5.80074e-06 500 4740000 685.64742825281 -2573.56189470005 2041.74096014774 -531.820934552309 2.0570204174555 0.247191366148034 4740500 693.365605456238 -2392.89094955054 2064.72437390322 -328.166575647322 32.7779197470543 0.246852716084072 4741000 712.107788777932 -2440.86565238303 2120.53539541906 -320.330256963965 189.042069455075 0.251883005371686 4741500 722.113207724262 -2340.9557191093 2150.3298245154 -190.625894593901 122.764195731012 0.256578712300901 4742000 698.232545656121 -2511.90431661907 2079.21729073952 -432.687025879554 90.1589396544486 0.261253778828414 4742500 697.287156002559 -2482.37449654693 2076.402081786 -405.972414760934 170.077549361667 0.26092862125607 4743000 704.094933305054 -2430.48585492987 2096.67448009644 -333.811374833438 180.97640109977 0.260660254258067 4743500 696.223788712063 -2421.12452723696 2073.23555557555 -347.888971661404 462.026450966949 0.259443424633979 4744000 700.639456170504 -2338.31269551184 2086.38465924719 -251.928036264649 248.988134574433 0.257688497862803 4744500 729.849358762409 -2477.42100175175 2173.36676128146 -304.054240470288 189.838479591583 0.259586372338217 4745000 702.922739233838 -2470.35904138471 2093.18388631627 -377.175155068433 41.440750664747 0.260879458139006 4745500 735.676368298156 -2533.42647004661 2190.71860065848 -342.707869388133 107.335604636137 0.268374933816228 4746000 712.184117424393 -2553.30850493382 2120.76268909434 -432.545815839476 -17.5400131500543 0.275222821584657 4746500 712.218584233989 -2577.78931872926 2120.86532536776 -456.9239933615 -71.9140415925488 0.280461270588086 4747000 696.261876977393 -2623.27911415353 2073.34897592575 -549.930138227783 321.390068070842 0.28660750842049 4747500 670.882343335038 -2573.31636223297 1997.77305854925 -575.543303683722 78.9976666676912 0.279611278006207 4748000 748.22879620305 -2491.57625844066 2228.09758750603 -263.47867093463 6.27009260586445 0.265633290623869 4748500 734.505379640608 -2414.44646766674 2187.23159639438 -227.214871272363 172.729536428489 0.256342356810218 4749000 709.169979545937 -2424.02049126031 2111.78710118663 -312.233390073673 222.950464495217 0.2541675913456 4749500 650.242879569556 -2371.05195263065 1936.31225985151 -434.739692779142 52.0570352841602 0.2541703883508 SHAKE stats (type/ave/delta/count) on step 4750000 Bond: 1 0.957189 2.03619e-07 1000 Angle: 1 104.52 2.09499e-05 500 4750000 691.717767688151 -2355.96957931845 2059.81739441472 -296.152184903733 -11.5958584502602 0.255413001336062 4750500 714.479817230618 -2432.17407123868 2127.59889110347 -304.575180135215 133.247299245868 0.255073909085511 4751000 691.532791775977 -2526.23113171769 2059.26656773476 -466.964563982928 299.790467188476 0.25109500038011 4751500 706.943426587056 -2475.99690597503 2105.15680668138 -370.840099293648 -89.2597823301758 0.241076681234137 4752000 679.343304295293 -2249.68461120019 2022.96835549477 -226.716255705415 338.879864394706 0.232473240488359 4752500 688.619975460228 -2409.6892402565 2050.59269813912 -359.09654211738 316.800005180166 0.225780348671124 4753000 693.074941577284 -2345.70798685909 2063.85882650548 -281.849160353613 173.290429702965 0.220126318892128 4753500 706.4827063374 -2347.84478974262 2103.78486045052 -244.059929292103 229.932719928429 0.214345306107766 4754000 715.56789292656 -2394.10360776656 2130.83899472612 -263.264613040434 66.3813531439051 0.212549119249956 4754500 697.424296836583 -2354.34098018427 2076.81046377154 -277.530516412728 47.0129428296557 0.212987781046073 4755000 706.045033991851 -2310.66616877203 2102.48154694243 -208.1846218296 14.3089217508741 0.214260960337193 4755500 706.640234370664 -2435.95968024898 2104.25395203408 -331.705728214899 274.404296230197 0.216862614594843 4756000 698.972221945732 -2408.67860977275 2081.41992042282 -327.258689349932 183.286926863844 0.214779071452899 4756500 684.429204877947 -2344.35252892035 2038.11329896128 -306.239229959073 -4.96434917406 0.213566996659627 4757000 693.070647129542 -2341.90666378989 2063.84603837342 -278.060625416476 189.52040185585 0.211274351221269 4757500 702.197099692573 -2192.90476808522 2091.02305567263 -101.881712412594 194.18516983787 0.20380502883772 4758000 662.255231811203 -2310.33170833555 1972.08299359727 -338.248714738285 -11.5957027283626 0.198412244829407 4758500 706.169111060605 -2281.20166726105 2102.85102726577 -178.350639995281 172.670624051523 0.197595329362519 4759000 693.439437315036 -2239.7811708386 2064.94423257119 -174.83693826741 235.517569415737 0.195198923966832 4759500 736.39137499115 -2259.54414085746 2192.84776849563 -66.6963723618305 390.631174066998 0.192483474962109 SHAKE stats (type/ave/delta/count) on step 4760000 Bond: 1 0.957231 6.86082e-08 1000 Angle: 1 104.52 5.03905e-06 500 4760000 709.00325171211 -2100.57563808559 2111.29061416795 10.7149760823627 188.879328786726 0.185088724492985 4760500 682.950595751573 -2183.7799185007 2033.71025347031 -150.069665030397 178.85906346863 0.176402858822116 4761000 690.880424948026 -2079.41494605265 2057.32393071931 -22.0910153333407 154.437714441609 0.172950107521005 4761500 712.995190107218 -1981.22686024952 2123.17792504498 141.951064795466 150.392767455428 0.172836959016004 4762000 700.531469789067 -2091.64448735515 2086.06309424303 -5.58139311211926 141.076895941453 0.17380462578741 4762500 678.901449850047 -2098.44209046695 2021.65258840792 -76.789502059029 126.341781001443 0.175502783632604 4763000 691.529649500266 -2137.06708221752 2059.25721057427 -77.8098716432564 141.875387289087 0.177709232582679 4763500 701.831408465342 -2238.00072855523 2089.93408964339 -148.066638911841 255.603441984272 0.179040901951692 4764000 710.751335684476 -2225.75173885757 2116.49610973475 -109.255629122822 74.2429612151633 0.176535911527076 4764500 700.661081352854 -2050.50772199283 2086.44905534751 35.9413333546863 195.208130000257 0.170899734089875 4765000 694.017964495085 -2046.69409627653 2066.66698772405 19.9728914475163 127.572242742856 0.165392065106286 4765500 688.914715422937 -1975.31678522469 2051.47038341825 76.1535981935617 169.85800889506 0.161296757497007 4766000 712.226733912046 -1964.49441428111 2120.88959371738 156.395179436272 170.944835640965 0.155916499465324 4766500 708.340087483958 -1894.79123653322 2109.31582433847 214.524587805249 135.15311443455 0.153740019688165 4767000 708.251656979537 -2005.32559016513 2109.0524933967 103.726903231573 56.5664259318288 0.152962987151984 4767500 701.603586869202 -1918.01309890794 2089.25567583291 171.242576924968 27.1105869974353 0.152090632947724 4768000 700.117408602211 -1922.52267862624 2084.83009073368 162.307412107449 167.155857979233 0.15142472628315 4768500 687.838865719497 -1944.72555190081 2048.26668671356 103.541134812749 197.039940939912 0.150926152999577 4769000 718.600675653845 -1945.92934688475 2139.87010380985 193.940756925099 248.042515480946 0.150521177622973 4769500 718.143907140426 -2010.55742004605 2138.5099251747 127.952505128645 156.423984642877 0.151808686463509 SHAKE stats (type/ave/delta/count) on step 4770000 Bond: 1 0.957189 2.73669e-07 1000 Angle: 1 104.52 3.87075e-05 500 4770000 715.062503268269 -2036.27275477798 2129.33403062409 93.0612758461134 186.795137062292 0.154142338406429 4770500 693.764629073766 -1888.90189971806 2065.91259809893 177.010698380865 206.432374052335 0.156609525890661 4771000 700.021673746054 -1925.13117456868 2084.54500867974 159.413834111057 99.8886046721059 0.159517730756505 4771500 703.56352891322 -2007.60565246826 2095.09204856019 87.4863960919356 138.460187304701 0.164594937768698 4772000 703.657166472797 -1997.45845954627 2095.37088522306 97.9124256767941 -12.9638537722381 0.170131110733853 4772500 746.487714293821 -2114.61419599641 2222.91294288758 108.298746891173 236.445037176096 0.175387534378788 4773000 708.796301183245 -2041.03188883927 2110.67435083187 69.6424619926001 366.226450072844 0.176515203421638 4773500 701.397740730843 -2045.6385486478 2088.64270118317 43.0041525353763 233.617520055354 0.177221821460128 4774000 715.215528048827 -2069.2357049583 2129.78971229008 60.554007331777 227.585717184062 0.177933781342404 4774500 724.775210561279 -1973.30930442663 2158.25681440029 184.947509973667 64.7301951607395 0.176872241744269 4775000 702.269058419213 -2016.79211392666 2091.23733647289 74.4452225462264 179.564407124627 0.178142106870783 4775500 681.789175731729 -1970.21097472842 2030.25174297535 60.0407682469324 201.556103978547 0.181708951030403 4776000 723.21944695451 -2096.63738627538 2153.62401604161 56.9866297662338 278.579726160078 0.185058236463404 4776500 722.16647358176 -2101.22727577965 2150.48844114334 49.2611653636977 241.270804777411 0.187141967114619 4777000 700.421095527415 -2009.19392488957 2085.73441853935 76.5404936497757 133.273580880593 0.18792239358299 4777500 690.131400019937 -2093.84724575972 2055.093462387 -38.7537833727265 250.961555212604 0.189681074048738 4778000 686.804274123578 -1938.23241816586 2045.18584960783 106.953431441965 367.960540582252 0.193786378260308 4778500 691.869002709502 -1999.91542086144 2060.2677464834 60.3523256219587 352.987306168522 0.196835598224664 4779000 710.650599119904 -2032.41664008776 2116.19613344724 83.7794933594778 89.0537998883609 0.197312247922032 4779500 716.151902181831 -2128.91002506966 2132.57807456287 3.66804949321158 217.29293677435 0.200562366453981 SHAKE stats (type/ave/delta/count) on step 4780000 Bond: 1 0.957187 6.46321e-08 1000 Angle: 1 104.52 5.31554e-06 500 4780000 728.806383122159 -2185.9226276847 2170.26095792337 -15.6616697613308 149.603317049288 0.204141318337318 4780500 716.382640065641 -2149.18170917839 2133.26517258004 -15.9165365983454 63.6043401902278 0.211242451466871 4781000 648.681039542604 -2252.29172020147 1931.66136695113 -320.630353250345 485.657658127634 0.219819607172126 4781500 687.302057855425 -2322.66819896149 2046.66816455969 -276.000034401796 104.322447872881 0.224187820810552 4782000 712.977005862125 -2364.50412942125 2123.12377546824 -241.38035395301 211.099839211132 0.22803646232516 4782500 664.341640031952 -2243.84699224927 1978.29596100348 -265.551031245782 -53.6828984929738 0.228125361911713 4783000 687.935210099313 -2400.12529062448 2048.55358382488 -351.571706799603 132.165321522128 0.229579447174837 4783500 676.366996113385 -2291.98435301611 2014.10541796359 -277.878935052523 304.933785304677 0.227613993603312 4784000 748.720421718852 -2254.10880318249 2229.56156434209 -24.5472388403978 342.666852444173 0.221473699107737 4784500 718.388835053044 -2210.25044313331 2139.23927867457 -71.0111644587359 33.984943328379 0.211995272254837 4785000 703.970838244027 -2229.26884001279 2096.30494619517 -132.963893817614 133.59832281395 0.206576330111806 4785500 719.866804769348 -2107.23055490245 2143.64042011154 36.4098652090956 326.266857451794 0.204564675207236 4786000 734.694404666498 -2100.84052498933 2187.79448064356 86.95395565423 179.163608921749 0.200777776658424 4786500 710.149616382896 -2170.84775069326 2114.70429240426 -56.143458288997 104.238758222172 0.195586589074397 4787000 722.660246515087 -2169.4419642872 2151.9588126221 -17.4831516650993 165.265057947424 0.193120280676602 4787500 701.488164403089 -2089.70345996864 2088.91196743837 -0.791492530266169 350.069768863403 0.192835347263282 4788000 722.019474615117 -2126.58912997191 2150.05070332223 23.4615733503229 359.747888607622 0.190957142533783 4788500 722.516097905846 -2099.96419651723 2151.52956267861 51.5653661613715 173.834350890725 0.181524656594219 4789000 734.22410764994 -2061.22763950771 2186.39401643619 125.166376928481 72.8041013799714 0.171496897161497 4789500 727.513492546433 -2023.51333826358 2166.41095056292 142.897612299333 305.277370377949 0.168021455058668 SHAKE stats (type/ave/delta/count) on step 4790000 Bond: 1 0.957221 9.53989e-08 1000 Angle: 1 104.52 8.52154e-06 500 4790000 700.156614958647 -1960.46372332339 2084.94684056827 124.483117244883 227.62358522764 0.163211963416237 4790500 728.213971267585 -1857.84175453351 2168.49685658072 310.655102047212 152.909847491674 0.157483459311235 4791000 714.811519622415 -1855.05720861463 2128.58664418472 273.529435570085 232.066532817078 0.155684153535869 4791500 680.318829725041 -1762.23441725425 2025.87330364379 263.638886389541 138.023741296534 0.154462016548761 4792000 697.768346525281 -1841.10460610239 2077.83498499455 236.730378892157 125.34460301311 0.154945440685784 4792500 686.975522219139 -1880.54998580094 2045.69579719407 165.145811393139 186.061570955465 0.155946783972037 4793000 667.094316355192 -1915.15186472693 1986.49296104695 71.3410963200201 190.890405421725 0.154313480841334 4793500 705.821929394766 -1845.67405168138 2101.81717954966 256.143127868278 91.6307296795497 0.150709981282617 4794000 714.566798850658 -1855.42059414081 2127.85790751496 272.437313374151 197.628717860258 0.143245273423743 4794500 725.272692856126 -1804.75456832803 2159.73823172425 354.98366339622 187.531872931648 0.136906456128425 4795000 733.103548804325 -1865.74702363583 2183.05718354063 317.310159904795 169.728979154364 0.135140031315405 4795500 744.870121717111 -1834.42262437353 2218.09602841433 383.673404040797 197.229342894838 0.135638013877361 4796000 684.798565855299 -1942.73927386541 2039.21319287973 96.4739190143248 225.362842131278 0.136724477198129 4796500 704.118006359643 -1810.28435461903 2096.74318771304 286.45883309401 170.303733168002 0.137446816058948 4797000 717.775867649947 -1803.82504051169 2137.41396641849 333.588925906809 84.4919885471322 0.139364539298052 4797500 732.099640899639 -1861.16911156739 2180.06771722784 318.89860566045 172.305763122111 0.143150550852378 4798000 662.261165125899 -1850.75516513381 1972.10066199526 121.345496861449 113.606754372951 0.147743886346186 4798500 706.740876519076 -1931.50528425036 2104.5536471664 173.048362916038 258.230214467042 0.15490740994506 4799000 718.280447998671 -1829.17197110006 2138.91652053483 309.744549434766 157.921215161281 0.157336991714522 4799500 742.260502604135 -1915.74220669992 2210.32502831458 294.582821614656 202.764062575646 0.158400403813318 SHAKE stats (type/ave/delta/count) on step 4800000 Bond: 1 0.957209 1.38963e-07 1000 Angle: 1 104.52 1.49408e-05 500 4800000 724.336092160042 -1892.74168775114 2156.94919478529 264.207507034155 314.905148446112 0.157544619141813 4800000 724.33609 -1892.7417 2156.9492 264.20751 314.90515 0.15754462 15.358068 14.657711 15.265775 4800500 720.314667394262 -1920.8266632727 2144.97407853149 224.147415258788 211.983990233641 0.153797275707773 4801000 711.920277508719 -1825.75558030338 2119.97701887878 294.221438575406 208.365534648839 0.151021691849881 4801500 693.000787080428 -1829.3308294473 2063.63800707646 234.307177629167 173.26705379964 0.150703086360389 4802000 709.640486801369 -1913.99260286472 2113.18819144947 199.195588584753 300.217869685376 0.152557127122072 4802500 710.492844931415 -1845.05298253944 2115.72636841203 270.673385872589 46.8806859909778 0.152500057335594 4803000 711.527644117309 -1934.61914216218 2118.80782368526 184.188681523076 116.987919591794 0.154515242363263 4803500 698.730770520537 -2046.09328775096 2080.70091930885 34.6076315578871 135.152002329898 0.161211611835704 4804000 679.785447042596 -1926.26032288213 2024.28498109592 98.0246582137916 80.7532120882621 0.165682454098778 4804500 688.774725947939 -2003.06195854364 2051.05351866632 47.9915601226853 56.7693756492929 0.167623162153247 4805000 699.146003491719 -2076.04869856031 2081.93741219182 5.88871363151111 168.963377571229 0.167551742597375 4805500 701.61031919884 -2037.588731362 2089.27572356096 51.6869921989614 171.047477858773 0.165349700833097 4806000 678.217092742613 -2067.27242203678 2019.61468980283 -47.6577322339494 126.898153837361 0.162515289312205 4806500 688.635203482121 -1950.4127309776 2050.63804458798 100.225313610377 215.517042203836 0.161950457443046 4807000 688.547555258894 -2091.4920250743 2050.37704314602 -41.1149819282796 124.244832889847 0.162586311689225 4807500 712.669105908781 -1922.87309562095 2122.20690198419 199.333806363243 260.246680855112 0.162541247877653 4808000 704.816042851147 -2043.75534463082 2098.821821188 55.0664765571814 188.228916181688 0.161620350191134 4808500 700.759033873279 -2094.3786162793 2086.74074122696 -7.63787505234131 94.7796567200847 0.160042037309959 4809000 726.095165409546 -2143.92646671718 2162.18741454288 18.2609478256963 143.626023510099 0.159121105027934 4809500 748.0385897912 -2031.56409169291 2227.5311852912 195.967093598289 47.099548834601 0.157190340983605 SHAKE stats (type/ave/delta/count) on step 4810000 Bond: 1 0.957215 1.55889e-07 1000 Angle: 1 104.52 1.19132e-05 500 4810000 728.947739532051 -2029.93864937239 2170.681893174 140.743243801604 209.023315999466 0.154136637848213 4810500 720.135507903957 -1997.7442350797 2144.44057216265 146.696337082947 100.781140395714 0.152591206588589 4811000 710.609960741347 -2002.04990273236 2116.0751192953 114.025216562943 58.0282191602693 0.155320120443513 4811500 704.313262218846 -2056.52135654729 2097.32462631985 40.8032697725625 200.605250307584 0.160244002150538 4812000 722.356140521208 -2056.57047112882 2151.05323690148 94.4827657726632 142.750385562189 0.163870120192947 4812500 740.595228088217 -1901.6102910368 2205.36612516853 303.755834131734 13.5881996833719 0.166407417051355 4813000 678.271985447994 -2016.86196791489 2019.77815090598 2.91618299108632 160.23237712152 0.170972747499862 4813500 689.96060548224 -2042.95808645018 2054.58486541862 11.6267789684421 197.213927863293 0.17616721430668 4814000 685.021355037059 -2098.03918814916 2039.87662101952 -58.1625671296351 142.294987900802 0.180569063849391 4814500 692.792620026498 -2080.75180705161 2063.01812113647 -17.7336859151351 228.7014288484 0.189122607651809 4815000 701.99266516177 -2201.34999934374 2090.41428454915 -110.935714794589 161.570480999621 0.197593857163199 4815500 701.162645787429 -2171.86926459427 2087.94262858651 -83.9266360077613 233.224942098409 0.201286760609833 4816000 701.296370246359 -2151.34864968758 2088.34083719041 -63.0078124971692 104.022105452927 0.202386943772304 4816500 672.537299075685 -2181.45631852905 2002.70123414457 -178.755084384472 244.814285011647 0.204130644875935 4817000 704.411646072628 -2243.09497714669 2097.61759663638 -145.47738051031 291.362344556238 0.206208954158343 4817500 691.211506269362 -2109.53306289972 2058.30983435879 -51.2232285409304 70.9956102965635 0.205673016638379 4818000 675.011650350187 -2066.14857272718 2010.06942971969 -56.079143007488 92.9566895446822 0.203808475219667 4818500 659.182877884806 -2038.46365679151 1962.93404823977 -75.5296085517418 78.7408267113214 0.200975351089991 4819000 703.379512747144 -2126.70833784166 2094.54407984023 -32.1642580014277 83.3544613504542 0.197314921953861 4819500 703.035714387514 -2123.08532077931 2093.52030703228 -29.5650137470357 171.412938591679 0.19241199358768 SHAKE stats (type/ave/delta/count) on step 4820000 Bond: 1 0.957205 2.65871e-07 1000 Angle: 1 104.52 2.79956e-05 500 4820000 690.17004916538 -1981.54799280464 2055.2085529424 73.6605601377573 146.169485970354 0.187794345626638 4820500 707.091188581679 -2053.30270822108 2105.59681666952 52.2941084484464 130.885770296504 0.1886645076975 4821000 681.977696957105 -2024.81917436246 2030.81312699263 5.9939526301639 69.5544245935881 0.190905842933624 4821500 707.698603469686 -2121.28066916619 2107.40559448381 -13.8750746823785 192.748808981889 0.197223640542034 4822000 704.396633832651 -2218.29475962163 2097.57289274922 -120.721866872412 473.417265112682 0.204086621228203 4822500 693.136619037057 -2219.42261832368 2064.04249144863 -155.380126875044 160.012235381899 0.21267897304312 4823000 724.261508055277 -2377.65316991118 2156.72709605729 -220.926073853894 -46.6768432090362 0.219048944743152 4823500 724.006739155365 -2369.78849166224 2155.9684377777 -213.820053884535 252.149042673984 0.221268790871256 4824000 699.300264547901 -2340.26023197681 2082.39677527551 -257.863456701301 279.77368062762 0.223365232544682 4824500 710.912438331179 -2441.25472974669 2116.97584590673 -324.278883839954 217.134038445611 0.225476052254185 4825000 701.352146069401 -2485.70325968661 2088.50692806715 -397.196331619467 165.116482327998 0.223859721515453 4825500 681.124252200213 -2386.76962136439 2028.27171424087 -358.497907123515 22.1995130064156 0.217903218373194 4826000 703.408593778081 -2410.35817821065 2094.63067818448 -315.727500026168 7.81996445645778 0.209607170864033 4826500 687.992115118966 -2381.93420380457 2048.7230372563 -333.211166548269 263.085062717572 0.205894984892893 4827000 695.425454426317 -2371.66756669689 2070.8582523962 -300.809314300685 328.845963052851 0.204536644740474 4827500 684.816118300731 -2195.5587130627 2039.26546106497 -156.293251997722 140.301911858821 0.201739081630007 4828000 674.952772168995 -2269.02994359205 2009.89410055014 -259.13584304191 160.032689191904 0.199391532802765 4828500 690.887952798696 -2234.56201278103 2057.34634737315 -177.215665407872 135.129331378332 0.197637216745627 4829000 723.677209626798 -2151.01442350757 2154.98715511211 3.97273160453369 207.924846712976 0.195666760003991 4829500 700.34780668553 -2261.9444873842 2085.51617688302 -176.42831050118 102.339428614822 0.194079470517527 SHAKE stats (type/ave/delta/count) on step 4830000 Bond: 1 0.957199 1.41007e-07 1000 Angle: 1 104.52 7.97649e-06 500 4830000 714.829010577519 -2152.30932727941 2128.63872926226 -23.6705980171441 97.2062932520021 0.19285595491552 4830500 705.716689165034 -2088.20818453877 2101.50379211634 13.2956075775764 80.6046621063602 0.193792907466777 4831000 713.448271118915 -2187.11670657749 2124.52712292968 -62.5895836478135 134.738745346805 0.197737057615408 4831500 694.923619051025 -2212.18095436411 2069.36387234202 -142.817082022089 107.357255524527 0.20205537355785 4832000 693.882616084623 -2259.2600325183 2066.26394326979 -192.996089248511 -21.8665942179953 0.208923598403885 4832500 678.140548356442 -2231.08925020506 2019.38675369154 -211.702496513522 259.135397457862 0.215511821647191 4833000 700.67250850337 -2230.62059843288 2086.48308345045 -144.137514982428 75.3361181161303 0.219156607754951 4833500 682.17331575392 -2275.41068449165 2031.39564636567 -244.015038125986 77.2235078462777 0.224176391000809 4834000 710.799227266144 -2324.09841348365 2116.63872268699 -207.459690796666 151.871257500503 0.227195727562102 4834500 715.69383207479 -2375.43288330654 2131.21402000418 -244.218863302362 238.767019973211 0.230170412948397 4835000 716.569191467053 -2224.37235528806 2133.82069079792 -90.5516644901413 97.3608829748933 0.22699099746921 4835500 730.985203543788 -2296.26763381207 2176.74911308349 -119.518520728579 107.345708312314 0.226847325437006 4836000 704.861250863943 -2138.70113941756 2098.95644293038 -39.744696487176 156.637282753906 0.226924971584093 4836500 735.427732406223 -2237.32710500882 2189.97820542938 -47.3488995794391 179.060003711601 0.230077741332676 4837000 696.652994825754 -2406.80791704114 2074.51365809087 -332.29425895027 226.220815267584 0.237322883508723 4837500 694.906079253292 -2394.47115752688 2069.31164181947 -325.159515707416 1.19220068023192 0.23868929678501 4838000 687.190453172681 -2329.00467385594 2046.3358248721 -282.668848983839 110.807574420037 0.237933124314207 4838500 693.144573778803 -2251.3682296546 2064.0661793112 -187.302050343396 75.1938626269948 0.236368732910701 4839000 700.886845936955 -2261.15575587896 2087.1213437274 -174.034412151568 -30.8176227216126 0.239257600979393 4839500 719.429975890243 -2348.00269966906 2142.33961830249 -205.663081366577 57.673016851062 0.250307055622544 SHAKE stats (type/ave/delta/count) on step 4840000 Bond: 1 0.957191 5.30583e-07 1000 Angle: 1 104.52 5.89775e-05 500 4840000 743.724947142683 -2387.19760590754 2214.68589408175 -172.511711825788 337.946682528283 0.261143633109942 4840500 738.452488968942 -2409.53432790119 2198.98541396557 -210.548913935615 -1.06061677314507 0.260409248164679 4841000 754.582696460719 -2387.76821178231 2247.01841748104 -140.74979430127 268.534798391181 0.261485920774036 4841500 701.618203416946 -2504.27956046631 2089.29920141617 -414.980359050142 114.555444213212 0.262536342051917 4842000 697.949091871616 -2480.64048764319 2078.37321377185 -402.267273871344 255.043833474138 0.26591426956987 4842500 687.266222876666 -2502.71176955676 2046.56145411213 -456.150315444629 188.045335272462 0.268412634900097 4843000 720.218535777517 -2530.59759547645 2144.68781499227 -385.909780484185 -114.243445916442 0.265156383049378 4843500 731.387999839409 -2371.9289170629 2177.94857167034 -193.98034539256 297.627256703811 0.255268943402173 4844000 731.022910920825 -2431.13310276066 2176.8613992134 -254.271703547261 124.646489742545 0.246812580059794 4844500 744.324622825516 -2427.66378406768 2216.47162586458 -211.192158203108 252.356690264747 0.241754276339481 4845000 719.076602908563 -2357.79082852943 2141.28733390503 -216.50349462439 274.740656305254 0.236625060011872 4845500 697.535472661541 -2298.67591052846 2077.14152639388 -221.534384134577 128.252900140022 0.232499194114346 4846000 691.631543406605 -2358.15618557311 2059.56063322794 -298.59555234517 172.519141134727 0.233921026571896 4846500 691.075231096621 -2411.77958342516 2057.90403016472 -353.875553260436 187.784333935024 0.239362919239538 4847000 706.146441394861 -2401.20810573675 2102.78352087226 -298.424584864497 171.543861372989 0.247622508388066 4847500 731.734456208756 -2455.12208262826 2178.98025957734 -276.141823050914 86.2280717004256 0.25873809704088 4848000 714.566982188769 -2510.03485905868 2127.85845346455 -382.176405594132 73.1231774888402 0.264652621274112 4848500 722.184558023765 -2586.95209152734 2150.54229352354 -436.409798003804 229.154311282517 0.268407028436958 4849000 677.686698668119 -2604.9981469533 2018.03526681911 -586.962880134191 551.524009652651 0.268886260646643 4849500 697.484849626742 -2677.90193174704 2076.99077964064 -600.911152106396 113.666793288261 0.266893894779116 SHAKE stats (type/ave/delta/count) on step 4850000 Bond: 1 0.957191 7.41803e-08 1000 Angle: 1 104.52 4.90667e-06 500 4850000 674.483969650599 -2590.74201154024 2008.4980867031 -582.24392483714 115.564312680864 0.267961138292337 4850500 721.605967960046 -2639.70775409615 2148.81935111385 -490.888402982307 114.431182274746 0.271588556082669 4851000 701.52584803918 -2628.56358813035 2089.02418287179 -539.539405258564 70.8701447334232 0.275368760898297 4851500 679.856386219189 -2611.31592454416 2024.49622585024 -586.819698693915 59.5581466608932 0.278454168248796 4852000 685.65141820531 -2460.6431446342 2041.75284154496 -418.890303089239 -107.314302399557 0.277390362815428 4852500 730.2362308616 -2542.06037278454 2174.51880033055 -367.541572453994 93.5602482353268 0.277519321061734 4853000 715.628541328377 -2485.14094277811 2131.01959531041 -354.121347467702 338.067866871733 0.274989240258734 4853500 712.361529432779 -2524.33000538693 2121.29099176043 -403.039013626501 263.604375220009 0.270444928111921 4854000 682.811371223627 -2469.05056044428 2033.29566660007 -435.754893844211 183.404625760661 0.266097630502271 4854500 682.535650356123 -2465.0859704625 2032.47461693875 -432.611353523745 69.8146228686028 0.263554831950347 4855000 699.980322693614 -2523.88917824174 2084.42187230668 -439.467305935062 58.9414879674054 0.263956386621985 4855500 704.063533359442 -2641.62713375744 2096.58097642026 -545.046157337185 -15.3481536456697 0.27045118646242 4856000 697.533113440943 -2563.69416592686 2077.1345010378 -486.559664889056 11.7927007400906 0.279632659066511 4856500 700.940019692119 -2533.3526944637 2087.27968609032 -446.073008373377 353.756124159404 0.286064825501353 4857000 720.686066798358 -2590.54500438897 2146.08004253671 -444.464961852257 -70.0714015004044 0.287375629635461 4857500 680.848743334713 -2529.49816647413 2027.45129588532 -502.046870588808 97.2120299880181 0.291154966319903 4858000 716.178316802468 -2605.77638911104 2132.65673279256 -473.119656318475 95.404616453271 0.297100029591668 4858500 717.318120554213 -2632.11642098634 2136.05087373231 -496.065547254028 493.847405923876 0.300424057002598 4859000 698.80621038825 -2757.48863061785 2080.92556635278 -676.563064265069 218.39258113225 0.314502037800877 4859500 678.067285085093 -2727.99947447369 2019.1685881799 -708.830886293789 352.452916416918 0.324927025778015 SHAKE stats (type/ave/delta/count) on step 4860000 Bond: 1 0.957188 2.18944e-07 1000 Angle: 1 104.52 2.73197e-05 500 4860000 718.77605260206 -2699.65493440873 2140.39234641425 -559.262587994473 -100.946687905341 0.329459931245079 4860500 727.497638186966 -2702.02391955011 2166.36373898771 -535.660180562393 416.685990135468 0.338105431147484 4861000 707.867047986572 -2814.95958798465 2107.9071934915 -707.052394493142 194.079866453536 0.341261056850924 4861500 730.472003537689 -2824.74732363432 2175.22089109939 -649.52643253493 339.860807218788 0.345242310866896 4862000 721.265435267883 -2815.60188267849 2147.80530290596 -667.796579772528 141.062889223495 0.347075614132005 4862500 722.670879524911 -2770.10288022088 2151.99047590966 -618.112404311219 55.8303470392507 0.354133494836787 4863000 698.925173379187 -2808.18318962823 2081.27981782566 -726.903371802566 148.521660445111 0.366139875541618 4863500 706.439588551602 -2956.31967261271 2103.65646304721 -852.6632095655 187.016846239536 0.384486801472732 4864000 720.08622919303 -2983.91361110543 2144.29382857634 -839.619782529089 -146.082852883155 0.39083377164985 4864500 707.054675781247 -2945.20711243855 2105.48808778477 -839.719024653782 318.506663532843 0.385816397552006 4865000 704.666428570369 -2850.70604071848 2098.37629540798 -752.329745310502 89.6611538003452 0.381996176332353 4865500 711.435278875441 -2921.23860744949 2118.53277576727 -802.705831682215 -150.838384529869 0.383990385128656 4866000 756.480721187363 -2999.03708295565 2252.67041101019 -746.366671945457 43.1998822323228 0.387634683882005 4866500 689.101943737824 -2842.56269114861 2052.02791736887 -790.534773779738 440.918512788518 0.390468545830859 4867000 688.788586103232 -2913.29717361573 2051.09479184202 -862.202381773705 -155.450158623588 0.399325534508377 4867500 698.213900701743 -2974.06395076511 2079.1617692492 -894.902181515919 61.7402303548901 0.421563889025309 4868000 712.305021260387 -3099.54747275062 2121.12272007239 -978.424752678237 569.583350554759 0.435616759480609 4868500 715.33335521484 -3074.57111084879 2130.14058147029 -944.430529378497 72.1854785515869 0.438003070966033 4869000 694.464366994623 -2999.07313325915 2067.99629813996 -931.076835119197 252.829727772707 0.441912823086224 4869500 716.215327712959 -3153.82957244093 2132.76694496402 -1021.06262747691 -367.868585298778 0.444619239903669 SHAKE stats (type/ave/delta/count) on step 4870000 Bond: 1 0.957206 7.90325e-07 1000 Angle: 1 104.52 5.41416e-05 500 4870000 697.178374982854 -3120.687047838 2076.07815048477 -1044.60889735323 71.2976192619402 0.441058488229161 4870500 719.975753421935 -3044.02423393611 2143.96485059487 -900.059383341245 215.28826025075 0.431056241168772 4871000 711.70286262404 -2979.62036847405 2119.32959447798 -860.29077399607 151.823750213811 0.427862244682169 4871500 720.048195286145 -2985.28363007014 2144.18057009631 -841.103059973828 597.30083767716 0.428229216024024 4872000 719.866112317305 -3031.5530772041 2143.6383581076 -887.9147190965 42.7943488731183 0.426412844474377 4872500 692.794438926975 -3059.66823716985 2063.0235375115 -996.644699658348 381.88818048779 0.428776730982209 4873000 715.137697123039 -3068.85202678007 2129.55794508349 -939.294081696577 370.488662203883 0.435731900766734 4873500 701.163014111473 -3045.03021910907 2087.94372539262 -957.086493716449 587.177922546593 0.442888883975689 4874000 692.780568690182 -3160.17685705388 2062.98223431481 -1097.19462273907 315.693143478066 0.449885625927888 4874500 691.126969373008 -3101.8660485423 2058.05809791697 -1043.80795062532 -31.9334554679586 0.457405052665029 4875000 714.549358417602 -3211.42151740034 2127.80597288345 -1083.61554451689 208.338086343811 0.469002258196541 4875500 735.270320038759 -3262.65103514784 2189.50945827881 -1073.14157686903 -72.4650335953588 0.470450334515582 4876000 722.387055846497 -3110.26159271999 2151.14529746109 -959.116295258904 -65.8970530720887 0.467978749757586 4876500 702.731057842429 -3235.17907377922 2092.61309186418 -1142.56598191504 15.3743499733507 0.46747752351421 4877000 687.08063590116 -3122.69525272929 2046.00880778992 -1076.68644493937 -178.532438391618 0.468623034043096 4877500 708.866142495228 -3174.62946884114 2110.88232633285 -1063.74714250828 226.27143086849 0.469607104932754 4878000 696.414615750779 -3152.47669041056 2073.80380591121 -1078.67288449935 -7.04222785736056 0.464889218417979 4878500 684.136754392749 -3139.84178820012 2037.24243135522 -1102.5993568449 270.963512203263 0.460162813801359 4879000 706.120786022355 -3159.93905167759 2102.70712355385 -1057.23192812374 -54.4889546999389 0.455627805950441 4879500 690.288526089764 -3146.66050002579 2055.56135699209 -1091.09914303371 219.941443416032 0.452605333670499 SHAKE stats (type/ave/delta/count) on step 4880000 Bond: 1 0.957209 8.80274e-08 1000 Angle: 1 104.52 6.83134e-06 500 4880000 711.095123811513 -3308.83778134224 2117.51985207179 -1191.31792927045 122.577799636921 0.452961775562175 4880500 686.278748813977 -3087.24922505357 2043.62092497456 -1043.628300079 259.673976831332 0.446681568484618 4881000 706.441688696896 -3120.83573900485 2103.66271692127 -1017.17302208358 -194.832681068001 0.436570864205934 4881500 721.728762523684 -3077.90399940647 2149.18501235595 -928.718987050511 -52.3688763670318 0.431587386224489 4882000 713.265288493061 -3027.5105573459 2123.98223191601 -903.528325429892 62.6702491072385 0.437531836092667 4882500 718.329807336121 -3147.71743346118 2139.06350421315 -1008.65392924803 283.144866518472 0.446654760419191 4883000 706.246979735585 -3198.06085466186 2103.082906883 -1094.97794777886 357.400776727752 0.457405175300831 4883500 685.339517475039 -3224.26302337821 2040.8240544304 -1183.43896894782 480.575775538026 0.466455577747918 4884000 704.350181374776 -3370.36768220113 2097.43456526189 -1272.93311693924 77.0705224609906 0.473886059087681 4884500 739.838437563873 -3319.01640703609 2203.11253221662 -1115.90387481947 299.829031292624 0.48300627916036 4885000 736.429888109165 -3255.27650411146 2192.96245398458 -1062.31405012688 650.054129947947 0.494570069014333 4885500 719.769932870523 -3263.3182029736 2143.35195213869 -1119.96625083491 276.749582282217 0.492066278925597 4886000 690.269454324018 -3251.21763339801 2055.50456453039 -1195.71306886762 -66.229280859966 0.480453758543635 4886500 675.17079032567 -3174.30777705876 2010.54332139193 -1163.76445566682 182.132304365873 0.474080568484248 4887000 663.841965749014 -3104.53549655418 1976.8080163133 -1127.72748024088 83.6533126788833 0.465108450839892 4887500 675.420378256851 -3094.62459290174 2011.28655163134 -1083.3380412704 -309.748331908725 0.457213250522047 4888000 697.546877061195 -3075.59439523325 2077.17548674863 -998.418908484618 -114.485643850483 0.46457757634287 4888500 744.90322573405 -3254.68358195495 2218.19460652393 -1036.48897543102 479.033267129635 0.487131724226901 4889000 723.865194011124 -3272.76886122674 2155.5469405084 -1117.22192071834 674.318627809174 0.495201910754328 4889500 725.828816671069 -3245.59897216639 2161.39427348142 -1084.20469868497 -92.0253212315136 0.488365650620851 SHAKE stats (type/ave/delta/count) on step 4890000 Bond: 1 0.957203 1.13053e-07 1000 Angle: 1 104.52 1.09454e-05 500 4890000 707.608833653941 -3214.60121563693 2107.13827530162 -1107.4629403353 380.23945998138 0.486220720757981 4890500 696.158562771518 -3201.10296514634 2073.04132386259 -1128.06164128375 -68.2527721687987 0.474220100177707 4891000 690.513287519389 -3006.80669333343 2056.23065814924 -950.576035184189 317.705771434545 0.45733629054117 4891500 735.770418285366 -2967.37601438185 2190.99866546041 -776.377348921445 -146.961393094738 0.433340115388222 4892000 723.667747750136 -2975.07836729698 2154.95897925912 -820.119388037861 235.8273166951 0.418890013553081 4892500 724.360372404914 -2948.45639150115 2157.02149720842 -791.434894292723 -123.694602903486 0.417211324661888 4893000 707.999091741823 -2935.07598318063 2108.30039724684 -826.775585933784 386.704592586079 0.424302004383534 4893500 693.305211227023 -3063.61678396029 2064.54453020154 -999.072253758747 -290.696630471901 0.429414868934597 4894000 730.230848864785 -3143.88227946992 2174.50277366307 -969.379505806849 302.90470841773 0.430682937616899 4894500 723.468773673619 -3083.38378634214 2154.36646843607 -929.017317906065 245.401078352966 0.42468616480125 4895000 724.591729148224 -3072.89198051068 2157.71043808351 -915.181542427167 231.072335733982 0.425078316323896 4895500 680.324241414958 -3141.65472457369 2025.88941873226 -1115.76530584143 -110.139060617712 0.428808035699594 4896000 708.801720299738 -3295.86648596339 2110.69048803542 -1185.17599792797 170.484207060638 0.4414561255077 4896500 684.13328875757 -3247.21313014339 2037.23211128545 -1209.98101885794 402.285571315711 0.450472296407122 4897000 686.147465974369 -3224.68071309262 2043.22998709607 -1181.45072599654 -104.131381068904 0.448989889547617 4897500 644.437875035753 -3166.20885702471 1919.02594761271 -1247.18290941201 83.4558778016168 0.442977795896556 4898000 737.011330689855 -3129.70703714359 2194.69389070271 -935.013146440883 -83.3240076553776 0.435540943571924 4898500 703.694785644992 -3092.09678655704 2095.48290869401 -996.613877863037 308.364019148528 0.426873826716824 4899000 692.746069490002 -2985.42020456868 2062.87950158776 -922.540702980921 -67.4596590402963 0.418561094983561 4899500 691.907862711806 -2908.82107527294 2060.38346493453 -848.437610338409 55.8017606723619 0.414271223206834 SHAKE stats (type/ave/delta/count) on step 4900000 Bond: 1 0.957207 8.39425e-08 1000 Angle: 1 104.52 1.09401e-05 500 4900000 685.125229620829 -2984.62059907251 2040.18594179236 -944.434657280151 -300.373084094558 0.408968372670876 4900000 685.12523 -2984.6206 2040.1859 -944.43466 -300.37308 0.40896837 15.260538 14.750944 15.193383 4900500 703.337417038712 -2827.16645554331 2094.41872600878 -732.747729534524 309.115356663653 0.402028618322902 4901000 726.269506855113 -2824.76405487292 2162.70657359722 -662.057481275697 424.167478737108 0.393121388812984 4901500 705.00136015197 -2876.44787585636 2099.37366446506 -777.0742113913 354.278497862636 0.382561870558248 4902000 720.690456621414 -2855.62585655657 2146.09311468016 -709.53274187641 73.1181496738934 0.377371051902987 4902500 696.033837758653 -2833.26862635722 2072.66991407233 -760.598712284887 17.3263199177552 0.372402461907759 4903000 707.632053241415 -2845.18983442805 2107.20741926814 -737.982415159907 21.0469166729608 0.373632760674647 4903500 689.451787630624 -2825.36327380764 2053.06969274227 -772.293581065373 178.144574328566 0.375237541264558 4904000 735.11815041506 -2772.60381022219 2189.05632312393 -583.547487098265 235.615454834094 0.371506368248369 4904500 720.983236600105 -2800.99066685995 2146.96496346158 -654.025703398368 62.185424816722 0.367501728304622 4905000 726.068509428758 -2747.01836249531 2162.10803758387 -584.910324911446 106.601087836578 0.364159466979803 4905500 703.377518434119 -2728.66817730231 2094.53814111659 -634.130036185718 228.356356018583 0.359098877976685 4906000 697.858527179243 -2796.5877130947 2078.10352758279 -718.484185511905 136.575348447836 0.355556951755208 4906500 692.333255246261 -2815.12851666339 2061.65021126208 -753.478305401307 26.9995597985355 0.349888517375796 4907000 694.387222473747 -2766.60348063031 2067.76657492999 -698.836905700317 344.902718456399 0.344573576107407 4907500 682.068070321088 -2723.17258260112 2031.08224343841 -692.090339162716 56.6918200438234 0.337180970149607 4908000 679.898545688366 -2658.924605406 2024.6217695503 -634.302835855703 114.727796609863 0.332761403595507 4908500 681.791745725094 -2782.58094973241 2030.25939597674 -752.321553755667 306.600281827836 0.333005823762834 4909000 700.190149188547 -2830.94568257843 2085.04669977861 -745.89898279982 232.951153601254 0.328599785530455 4909500 697.253941046089 -2844.71664950229 2076.30317331742 -768.413476184873 -73.4834328195122 0.317120195089323 SHAKE stats (type/ave/delta/count) on step 4910000 Bond: 1 0.957218 1.57272e-07 1000 Angle: 1 104.52 1.72102e-05 500 4910000 741.828339525042 -2692.43685908672 2209.03812046123 -483.398738625498 261.917323973089 0.308230359323267 4910500 723.1340098427 -2632.30183398558 2153.36959891188 -478.932235073693 229.640806079945 0.301476177208024 4911000 742.926249509829 -2666.03621424246 2212.30750891676 -453.728705325698 115.914383803817 0.298879020451621 4911500 738.046708821894 -2765.88185464244 2197.7770699787 -568.104784663745 307.011470516501 0.296753216429228 4912000 715.478713022549 -2717.83719296663 2130.57343220034 -587.26376076629 -50.6402330328324 0.2923275717309 4912500 683.955217868354 -2662.07494914857 2036.70184658476 -625.373102563814 203.269116947203 0.288517183073094 4913000 707.040472516938 -2566.99389526852 2105.445792889 -461.548102379517 175.026641481988 0.276584282123005 4913500 718.820623439015 -2518.81093024434 2140.52507075579 -378.285859488554 475.908176725237 0.267761789685302 4914000 702.503775017322 -2509.15389771475 2091.93628242184 -417.217615292911 243.870245919201 0.262992638973087 4914500 723.51088276496 -2551.41914619233 2154.49186211953 -396.927284072799 298.102989060847 0.261090759371258 4915000 719.437615372307 -2612.22033790129 2142.36236737556 -469.857970525729 316.044526295626 0.261978393967498 4915500 700.603838134033 -2534.42427683761 2086.27859481672 -448.145682020895 309.803190541183 0.260429524967946 4916000 710.533251585732 -2483.86596769028 2115.84669252874 -368.01927516154 321.409071608414 0.250639538152802 4916500 707.170200554598 -2330.36562761344 2105.83210083279 -224.533526780647 291.646005285185 0.23756653992258 4917000 690.018604168576 -2385.07498642083 2054.75757560267 -330.317410818163 146.201587289738 0.233771621701982 4917500 723.577228346025 -2491.43981891078 2154.68942793077 -336.750390980011 189.168803289094 0.236345412441656 4918000 685.764692758046 -2518.45369270177 2042.09015382024 -476.363538881531 321.839283173448 0.238427121225588 4918500 697.391101831418 -2500.86668112646 2076.71161471454 -424.155066411912 92.9704548146969 0.240005668062376 4919000 697.269978764852 -2411.52794071539 2076.35093090529 -335.177009810094 -202.314036791427 0.241443383582433 4919500 697.202117823447 -2508.81838284712 2076.14885260972 -432.669530237391 13.6285016009304 0.25125069254136 SHAKE stats (type/ave/delta/count) on step 4920000 Bond: 1 0.957189 7.0343e-07 1000 Angle: 1 104.52 8.67221e-05 500 4920000 709.460221441319 -2569.81732353442 2112.65139198936 -457.165931545062 85.7679623382066 0.259848072168339 4920500 685.491659591723 -2490.40467682773 2041.27710767408 -449.12756915365 183.103454399689 0.262444618536306 4921000 693.855217690027 -2686.28135243316 2066.18235552923 -620.098996903923 151.060658531086 0.262513806832871 4921500 691.320753189131 -2494.58488947465 2058.63515303085 -435.949736443801 446.033202064593 0.260750818290494 4922000 719.18467447968 -2544.60487163335 2141.60915258951 -402.995719043839 182.007196738934 0.255633968787863 4922500 718.079108613726 -2525.10769312703 2138.31696622718 -386.790726899845 -120.865284016533 0.252064001272908 4923000 718.264848172234 -2565.38867611426 2138.87006691552 -426.518609198732 -110.780648308631 0.248906457610553 4923500 704.557036579312 -2528.75487820208 2098.0505447384 -430.704333463684 162.385127554271 0.245325862099765 4924000 681.789082380175 -2548.71342151606 2030.25146499036 -518.461956525698 -29.3144560759032 0.240317190980403 4924500 700.222275923995 -2643.69367103236 2085.14236771081 -558.551303321548 197.5663634031 0.240495204179657 4925000 693.181628874994 -2385.29584971695 2064.17652306012 -321.119326656821 303.867767872478 0.233257443495559 4925500 721.070419876583 -2335.84310499395 2147.22458037151 -188.618524622433 259.765288033869 0.227720081140092 4926000 718.432867125561 -2418.83151688599 2139.37039866761 -279.461118218384 312.870252170753 0.226275524857274 4926500 699.701442270174 -2419.8528499852 2083.59141402731 -336.261435957884 307.348642271745 0.226415241473269 4927000 725.717638229091 -2536.41093769625 2161.06320306604 -375.347734630207 163.453680935822 0.226786477768699 4927500 714.409508365569 -2493.4779255249 2127.3895233093 -366.088402215606 180.544446226071 0.22519444404871 4928000 701.94557024314 -2469.68864575513 2090.2740439234 -379.41460183173 121.959835226372 0.222501381157281 4928500 701.217207342212 -2370.87936010642 2088.10510357972 -282.774256526696 201.072455398027 0.215698211694738 4929000 765.878004089518 -2313.27277940053 2280.65391481231 -32.6188645882148 70.5846980776136 0.203556858241421 4929500 702.978135058471 -2242.13369035655 2093.34884562263 -148.784844733912 357.554773930647 0.196227909486799 SHAKE stats (type/ave/delta/count) on step 4930000 Bond: 1 0.95722 3.48949e-07 1000 Angle: 1 104.52 3.21266e-05 500 4930000 731.174236482639 -2251.05780592043 2177.31202089612 -73.7457850243163 48.926618737593 0.189112346816695 4930500 703.882102192828 -2198.48265758987 2096.04070538728 -102.441952202592 148.604961220236 0.184203379186482 4931000 704.580366000603 -2086.06669135047 2098.12001577127 12.0533244208009 225.893907537873 0.18067912451467 4931500 731.45115933531 -2143.0427336481 2178.13664986401 35.0939162159116 -24.7550158514763 0.178661383940445 4932000 709.325733154696 -2060.66799361457 2112.25090883702 51.5829152224574 251.390859143073 0.176645346523613 4932500 713.321521510512 -2014.10547192936 2124.14968423963 110.044212310266 169.201361103523 0.175437070212968 4933000 704.542252564431 -2101.36053709542 2098.0065204666 -3.35401662882487 6.6882894527996 0.174252967649055 4933500 735.892277754516 -1958.53966329795 2191.3615421508 232.821878852858 168.130570092036 0.172783114227908 4934000 729.260374769974 -2009.14900092121 2171.61286752692 162.463866605709 255.038398183565 0.171291869407154 4934500 711.294290914867 -2002.64129123529 2118.11293769579 115.471646460501 185.513654998929 0.169648875190816 4935000 704.937778000213 -2006.09954869971 2099.18432767442 93.0847789747122 133.574234961863 0.16737203281734 4935500 716.651123601422 -2085.75904053292 2134.06467070334 48.3056301704187 236.422795845786 0.165806374662082 4936000 655.783781163258 -2117.80546903522 1952.81211863292 -164.993350402299 101.025068799515 0.164499986302037 4936500 698.199006360363 -2115.34897349872 2079.11741644392 -36.2315570547912 344.948832651981 0.16750807557096 4937000 712.702796794002 -2165.42388981336 2122.30722768732 -43.1166621260331 295.347918324832 0.172359907819492 4937500 720.86077829643 -2180.43881837481 2146.60030354422 -33.8385148305861 81.5934860568834 0.178170775790826 4938000 675.36785546481 -2167.40636291869 2011.13014772544 -156.276215193258 230.406363585713 0.183193377263125 4938500 647.646548639984 -2065.3627354894 1928.58082969284 -136.781905796554 194.444044915923 0.184884735855629 4939000 705.005442116411 -2107.24248378172 2099.38581985813 -7.8566639235969 209.832580964916 0.187414060721765 4939500 737.202295647019 -2079.75598981659 2195.26255173596 115.506561919373 260.286763426709 0.188971754351337 SHAKE stats (type/ave/delta/count) on step 4940000 Bond: 1 0.957188 2.45772e-07 1000 Angle: 1 104.52 1.7868e-05 500 4940000 728.366216514678 -2061.27831701559 2168.95021692916 107.671899913571 171.483239305565 0.190948880895201 4940500 692.497851284294 -2186.63783007181 2062.14035015692 -124.49747991489 150.786618532368 0.193034299396518 4941000 727.534020474079 -2227.88391544151 2166.47207922609 -61.4118362154163 245.547372616626 0.195481896902153 4941500 731.148506062542 -2155.90236246328 2177.2354000988 21.3330376355143 217.93165227143 0.196550928728839 4942000 668.785516749401 -2154.58226747871 1991.52906703144 -163.053200447276 161.512490814969 0.194501078276941 4942500 741.845039186802 -2235.0724846228 2209.08784920231 -25.984635420491 353.465286553519 0.192530385279303 4943000 706.131652973758 -2074.76518683474 2102.73948347948 27.9742966447443 161.822388427945 0.186851067939384 4943500 682.020235240029 -2007.1939568548 2030.93979873534 23.7458418805325 72.1198073403174 0.175928967660287 4944000 698.407054438268 -2021.92527406436 2079.73694809363 57.8116740292685 131.434756316136 0.169585009087649 4944500 713.829853801268 -2010.14467111821 2125.66341099865 115.518739880436 99.211260160358 0.166472562758591 4945000 709.272621022125 -2013.1813572655 2112.09274997566 98.9113927101566 206.0090237465 0.165627909010309 4945500 688.276288949458 -2061.1127789501 2049.56925839797 -11.5435205521248 154.797306697313 0.16431413454827 4946000 705.153011862063 -2014.55950726962 2099.82525736166 85.2657500920441 61.7141791141364 0.160823000221164 4946500 720.400362607516 -1931.8959972376 2145.22926424324 213.333267005647 137.935698507282 0.158612881728468 4947000 701.591286430827 -1947.65625502581 2089.21904722785 141.562792202044 213.326476638288 0.156764614685112 4947500 722.319333214533 -2055.95099522712 2150.94363102742 94.992635800304 74.5465950774163 0.157317877027384 4948000 676.337676938765 -1987.58193223651 2014.01811046811 26.4361782316043 125.68075852526 0.160867049551499 4948500 654.743907035513 -1989.93557670964 1949.71555104946 -40.2200256601859 137.074383414698 0.164416584490754 4949000 682.890728907661 -2088.07293190595 2033.531980232 -54.5409516739458 -22.1391564833473 0.169961779060361 4949500 699.699641063276 -2113.60226584373 2083.58605034074 -30.0162155029875 139.641835319904 0.17639354270121 SHAKE stats (type/ave/delta/count) on step 4950000 Bond: 1 0.957181 3.02005e-07 1000 Angle: 1 104.52 2.86676e-05 500 4950000 716.790151642746 -2155.66634561714 2134.47867246996 -21.1876731471825 176.052060624774 0.180507066086119 4950500 683.081576688473 -2152.46766655199 2034.10029233408 -118.367374217911 60.6416759434746 0.185160925952537 4951000 683.331630778725 -2193.86388994838 2034.8449107156 -159.018979232773 111.206513125329 0.190791957961983 4951500 702.214913156408 -2206.92567786681 2091.0761011261 -115.849576740711 212.255552764577 0.192839556387346 4952000 709.870988746453 -2149.33866522496 2113.8745868814 -35.4640783435566 85.1967624783193 0.193680369788018 4952500 701.312047869723 -2180.53243362912 2088.38752247568 -92.144911153448 159.496815746045 0.196294339266987 4953000 736.294635171486 -2227.38755628718 2192.55969383197 -34.8278624552067 88.0302480638627 0.198012674604043 4953500 696.406463603026 -2207.66491156501 2073.77953020726 -133.885381357742 147.480311663466 0.19806497750755 4954000 705.345715207885 -2153.92091294223 2100.39909501949 -53.521817922745 337.115191360274 0.195727444914698 4954500 713.998462727151 -2112.67308588603 2126.16549958826 13.4924137022281 162.341112890881 0.191359610821897 4955000 692.958638119107 -2135.55463939995 2063.51249466701 -72.0421447329463 101.071963176763 0.187316947091504 4955500 688.805534528228 -2074.20819716672 2051.14526135755 -23.0629358091733 35.5502446175152 0.181980542282484 4956000 698.474086180002 -2068.92925899917 2079.93655717417 11.0072981749927 172.622881967803 0.176834155855114 4956500 700.80975106666 -2046.40641697449 2086.89176836838 40.4853513938929 99.617156442828 0.171038514017508 4957000 706.231733592634 -1989.97014377626 2103.03750647272 113.06736269646 182.509608270545 0.168487470039115 4957500 700.830305906912 -1986.34579670799 2086.9529771727 100.607180464716 226.037081430174 0.165865606649086 4958000 724.804239411528 -1985.11796246877 2158.34325735937 173.225294890596 163.338865613369 0.163164359982556 4958500 712.810290484655 -2015.22580752544 2122.62732554246 107.401518017016 267.052476897423 0.162683994526478 4959000 718.437445616014 -2030.25649504121 2139.38403263035 109.127537589149 208.04613505103 0.161663402300598 4959500 710.523638825561 -2058.3576336882 2115.81806737043 57.4604336822258 212.155065415247 0.158501568818624 SHAKE stats (type/ave/delta/count) on step 4960000 Bond: 1 0.957229 1.72878e-07 1000 Angle: 1 104.52 1.60391e-05 500 4960000 670.415304896382 -1887.22008447922 1996.38229783044 109.162213351222 192.229822175739 0.151377276650159 4960500 688.841021511845 -1813.62624292464 2051.250935535 237.624692610359 209.049456319373 0.145315919236622 4961000 714.058737237618 -1698.71291208926 2126.34498678795 427.632074698697 212.72671280772 0.141671322347611 4961500 719.208196054676 -1807.48368297653 2141.67919582331 334.195512846773 253.796599700124 0.14144154362038 4962000 734.476708763116 -1903.5278801297 2187.14621941705 283.618339287351 291.627926078328 0.140050914688552 4962500 723.649848206678 -1894.10519795714 2154.90567747522 260.800479518082 227.189171312499 0.136841669438265 4963000 714.809409418882 -1880.68335818595 2128.58036035894 247.897002172992 147.628143484046 0.13523794273598 4963500 723.664861018642 -1851.72574340945 2154.95038306566 303.224639656214 85.6921012018531 0.133270702793226 4964000 675.815417757618 -1754.28015492767 2012.46291180766 258.18275687999 91.835058060323 0.12986910968939 4964500 671.453049096041 -1700.46422700273 1999.47252285178 299.008295849042 110.5874732908 0.126528898765769 4965000 675.789543286216 -1737.91540359731 2012.38586205015 274.470458452839 103.368402962651 0.12393816082147 4965500 673.739117117349 -1731.59299986951 2006.28004305014 274.687043180625 77.2604918035627 0.120771637041764 4966000 691.877881027853 -1579.11747169138 2060.29418459939 481.176712908008 133.244821700611 0.118378245583929 4966500 753.414313253196 -1688.26970120756 2243.53917180222 555.269470594658 207.9272569212 0.118726895543884 4967000 736.709140852077 -1627.11953628204 2193.79402096776 566.674484685721 310.284932084627 0.120103375722886 4967500 707.912554985018 -1646.0483124973 2108.0427055621 461.994393064795 196.895411690981 0.121338449910712 4968000 701.729189457587 -1755.46897192732 2089.62969889321 334.160726965899 115.60024783954 0.124219798944666 4968500 699.89057663374 -1746.06420808017 2084.15462386542 338.090415785248 109.292764847131 0.12693986064717 4969000 726.789079611583 -1810.25548315774 2164.25377254372 353.998289385983 292.256419090302 0.130711003316093 4969500 727.521986840684 -1878.57371765775 2166.43624512071 287.862527462954 173.27576355208 0.131468861381845 SHAKE stats (type/ave/delta/count) on step 4970000 Bond: 1 0.957192 8.38344e-08 1000 Angle: 1 104.52 8.58185e-06 500 4970000 708.837141190531 -1873.61678479829 2110.79596539973 237.179180601434 322.735668738732 0.133617215954287 4970500 710.002304435418 -1897.84453100603 2114.26562257967 216.421091573643 200.739934323008 0.137183182527718 4971000 714.687407483811 -1862.33819168898 2128.21705942935 265.878867740375 127.254719495609 0.144990808924422 4971500 692.141587305439 -2010.09714993022 2061.07945686354 50.9823069333161 65.1253068190419 0.149683881658487 4972000 699.514123977537 -1952.51075920164 2083.03361213832 130.522852936683 141.401012526486 0.152862293324177 4972500 686.528469928293 -1892.33120526874 2044.3645518106 152.033346541864 50.5954180337184 0.154341794258704 4973000 692.637684315382 -2012.04119659699 2062.5567490456 50.5155524486113 27.6166461401437 0.157574466841068 4973500 687.080382139796 -2087.03865749943 2046.0080521319 -41.0306053675215 248.772442085769 0.162441001926834 4974000 698.165354720909 -1969.68783966524 2079.01720760799 109.329367942746 68.2568306180701 0.163362515432134 4974500 685.972492372215 -2021.94771109012 2042.70894558736 20.7612344972383 175.055838827158 0.166332708045094 4975000 690.775500526944 -1949.31712528735 2057.01148371023 107.69435842288 305.168701177378 0.168786779726955 4975500 688.809998365927 -1916.23248904949 2051.15855390397 134.926064854483 310.026560917015 0.168996470615557 4976000 700.588459092685 -1912.6736276731 2086.23279865771 173.559170984609 236.508237722929 0.165655091707801 4976500 712.06982456039 -2007.83429424587 2120.422344462 112.588050216128 168.588999060605 0.164392822256444 4977000 712.705331666879 -1999.80956066459 2122.31477610589 122.505215441306 146.091437623275 0.164993478548893 4977500 678.111617574184 -2054.00945287834 2019.3006027622 -34.708850116139 205.842186783623 0.168460057958363 4978000 691.856019050102 -1976.67926905657 2060.2290833628 83.5498143062259 117.250694288924 0.172108470783484 4978500 699.013944987202 -2100.06578101667 2081.54416451569 -18.5216165009751 323.523641594227 0.174032328766962 4979000 707.174648915318 -2036.19908967794 2105.84534729141 69.64625761347 169.016690669603 0.172755497224857 4979500 702.196160198168 -2089.48649556598 2091.02025801872 1.53376245274058 148.468069371588 0.169274761800907 SHAKE stats (type/ave/delta/count) on step 4980000 Bond: 1 0.957222 7.08151e-07 1000 Angle: 1 104.52 9.66853e-05 500 4980000 716.989902004067 -1924.21869663057 2135.0734949366 210.854798306021 230.367046597879 0.162871697138852 4980500 719.283129615752 -1873.94878082268 2141.90233517253 267.953554349849 159.182394063744 0.158228646831928 4981000 703.564264917524 -1860.59908911023 2095.09424025533 234.495151145096 179.369308099166 0.157304948905068 4981500 676.683311297441 -1911.12091213585 2015.04735056771 103.92643843186 161.141244043611 0.159012655789231 4982000 697.651315858498 -2004.50562999809 2077.48648765303 72.9808576549349 12.2510457527592 0.161594879110303 4982500 679.777149908451 -2043.08270218098 2024.26027364726 -18.8224285337233 -28.4340686520102 0.164427084811779 4983000 672.833774972266 -2079.48247377157 2003.58408873835 -75.898385033217 130.221044136015 0.16795073359857 4983500 701.206142828459 -2063.14675914243 2088.07215534714 24.9253962047114 171.923342285199 0.170977744734874 4984000 730.659194214708 -2050.2766405057 2175.77831297086 125.501672465165 -28.8952235757078 0.173874260840398 4984500 680.194891068742 -2020.95128643537 2025.50423548911 4.55294905373148 376.209612860114 0.180394311400354 4985000 683.033766732459 -2083.83656375428 2033.9579224491 -49.8786413051769 55.9720535466583 0.180811730384423 4985500 691.938290785962 -2102.61869451123 2060.47407454346 -42.1446199677716 185.301027517759 0.182197069200204 4986000 680.872656764017 -2057.92021826473 2027.52250599433 -30.3977122703982 30.6793199111847 0.183525035487217 4986500 714.642250637538 -2097.87142854984 2128.08259005214 30.2111615022959 227.852866391132 0.185583202060003 4987000 708.616010087438 -2130.31671714812 2110.13747473508 -20.1792424130413 285.276850658243 0.186649577870485 4987500 718.150198178978 -2184.54215784182 2138.52865881325 -46.0134990285683 355.909964138222 0.186328360435804 4988000 747.700660868062 -2167.4414683335 2226.52489066285 59.0834223293568 160.436585414402 0.184456263435935 4988500 705.886040104083 -2216.70946776399 2102.00809029446 -114.701377469534 145.254718733131 0.183335476853237 4989000 710.294854636596 -2242.22177201846 2115.13678712289 -127.084984895572 172.907578641683 0.182605841596911 4989500 718.704178442361 -2184.79467984437 2140.17831743991 -44.6163624044607 223.70296986802 0.180046205612454 SHAKE stats (type/ave/delta/count) on step 4990000 Bond: 1 0.957216 1.18857e-07 1000 Angle: 1 104.52 1.00592e-05 500 4990000 708.976406034078 -2142.94157515168 2111.21067232294 -31.7309028287391 -27.3020472309667 0.175445394877758 4990500 697.768830539397 -2070.19153633037 2077.83642630593 7.64488997556236 228.924983908888 0.171245460095777 4991000 702.887941406346 -2058.81849064003 2093.08026432808 34.2617736880457 108.030751933212 0.167720263218605 4991500 707.977681373944 -2069.61331218354 2108.23664082733 38.6233286437969 228.298692574969 0.167907726552603 4992000 676.524889483198 -2006.41486344668 2014.57559745701 8.16073401033145 290.643215393941 0.16708227775338 4992500 671.044250445781 -2032.69860283456 1998.25519027778 -34.4434125567859 293.084430114964 0.165980280654831 4993000 652.934345764963 -1980.9448113918 1944.32698658653 -36.6178248052734 90.6469958557802 0.162630175404188 4993500 706.61008366971 -1929.6948490889 2104.16416839518 174.469319306274 242.108919303517 0.15762181536152 4994000 694.197880413447 -1960.41179713912 2067.20274660648 106.790949467359 59.6103234725636 0.154760524082105 4994500 724.040041587313 -1996.81331410896 2156.06760673331 159.254292624349 125.739192747914 0.154446775716991 4995000 693.877258477603 -1960.76555772177 2066.24798923095 105.482431509175 89.2521447809953 0.153313752568483 4995500 687.410987065846 -1995.17848076578 2046.99253714757 51.8140563817931 12.5623704135229 0.150076744977131 4996000 715.21391108639 -1942.52061439274 2129.78489725205 187.264282859308 115.25428039687 0.145076484256229 4996500 732.200389444914 -1842.66338590728 2180.36772919184 337.704343284566 127.376101103825 0.139314756515361 4997000 721.812879355791 -1887.54001717865 2149.43549791818 261.895480739524 221.055461146531 0.136464453454717 4997500 704.425480841454 -1847.43769506463 2097.65879421552 250.221099150895 238.088666616257 0.135008328277714 4998000 700.400011032848 -1813.80751940988 2085.67163251492 271.86411310504 113.769892852381 0.134514278622044 4998500 695.387725328602 -1899.94396723887 2070.74590158583 170.80193434696 125.335770926866 0.134512301485149 4999000 694.530164379049 -1905.72831890894 2068.19223151521 162.463912606278 161.20628248179 0.133526879709209 4999500 707.443680624862 -1877.84876786765 2106.64647778256 228.79770991491 215.256331959672 0.132253710375751 SHAKE stats (type/ave/delta/count) on step 5000000 Bond: 1 0.957219 3.14373e-07 1000 Angle: 1 104.52 3.28651e-05 500 5000000 702.510233247676 -1844.51920842356 2091.95551392902 247.436305505464 93.4296210736867 0.130244476887213 5000000 702.51023 -1844.5192 2091.9555 247.43631 93.429621 0.13024448 15.381517 14.635296 15.283179 Loop time of 1947.13 on 8 procs for 1000000 steps with 1500 atoms Performance: 22.186 ns/day, 1.082 hours/ns, 513.575 timesteps/s, 770.363 katom-step/s 92.4% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.19 | 185.42 | 205.02 | 99.6 | 9.52 Bond | 1.2101 | 1.2307 | 1.3028 | 2.6 | 0.06 Kspace | 1115.3 | 1134.6 | 1152.8 | 40.3 | 58.27 Neigh | 12.552 | 12.56 | 12.57 | 0.2 | 0.65 Comm | 30.165 | 30.491 | 30.655 | 2.9 | 1.57 Output | 0.003727 | 0.042499 | 0.048491 | 7.1 | 0.00 Modify | 574.05 | 577.96 | 580.1 | 6.9 | 29.68 Other | | 4.833 | | | 0.25 Nlocal: 187.5 ave 351 max 110 min Histogram: 1 1 4 1 0 0 0 0 0 1 Nghost: 1306.5 ave 1381 max 1144 min Histogram: 1 0 0 0 0 0 1 4 1 1 Neighs: 9006 ave 24912 max 4269 min Histogram: 2 5 0 0 0 0 0 0 0 1 Total # of neighbors = 72048 Ave neighs/atom = 48.032 Ave special neighs/atom = 2 Neighbor list builds = 39346 Dangerous builds = 0 System init for write_restart ... PPPMDisp initialization ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Coulomb G vector (1/distance)= 0.2877131275383805 Coulomb grid = 32 32 32 Coulomb stencil order = 4 Coulomb estimated absolute RMS force accuracy = 0.030474067 Coulomb estimated relative force accuracy = 9.1771748e-05 using double precision KISS FFT 3d grid and FFT values/proc = 9261 4096 Dispersion G vector (1/distance)= 0.2782151963975695 Dispersion grid = 32 32 32 Dispersion stencil order = 4 Dispersion estimated absolute RMS force accuracy = 0.00010157784 Dispersion estimated relative force accuracy = 3.0589866e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9261 4096 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Last active /omp style is kspace_style pppm/disp/tip4p/omp PPPMDisp initialization ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Coulomb G vector (1/distance)= 0.2877131276142428 Coulomb grid = 32 32 32 Coulomb stencil order = 4 Coulomb estimated absolute RMS force accuracy = 0.030474067 Coulomb estimated relative force accuracy = 9.1771748e-05 using double precision KISS FFT 3d grid and FFT values/proc = 9261 4096 Dispersion G vector (1/distance)= 0.2782151963975695 Dispersion grid = 32 32 32 Dispersion stencil order = 4 Dispersion estimated absolute RMS force accuracy = 0.00010157784 Dispersion estimated relative force accuracy = 3.0589866e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9261 4096 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Last active /omp style is kspace_style pppm/disp/tip4p/omp Setting up Verlet run ... Unit style : real Current step : 5000000 Time step : 0.5 SHAKE stats (type/ave/delta/count) on step 5000000 Bond: 1 0.957219 3.14373e-07 1000 Angle: 1 104.52 3.28651e-05 500 5000000 702.510233247676 -1844.52461933203 2091.95551392902 247.430894596997 160.649909855836 0.130244476887213 Per MPI rank memory allocation (min/avg/max) = 11.76 | 11.79 | 11.8 Mbytes Step Temp PotEng KinEng TotEng Press Density c_COM[1] c_COM[2] c_COM[3] 5000000 702.51023 -1844.5246 2091.9555 247.43089 160.64991 0.13024448 15.381517 14.635296 15.283179 5000500 682.614554568812 -1791.51097403218 2032.70958021045 241.198606178274 118.687060559623 0.127295666770888 5001000 690.614259238918 -1728.44641022977 2056.53133468806 328.084924458287 142.732111770368 0.123656088758427 5001500 679.726356478944 -1713.56480677126 2024.10901948768 310.544212716417 163.869787203623 0.120176184927514 5002000 720.642998373781 -1625.61683233085 2145.95179212269 520.334959791834 138.919457860064 0.117840828332633 5002500 726.898202563965 -1758.79499928335 2164.57872206207 405.783722778719 90.4474165348508 0.116456011977063 5003000 706.936104587409 -1744.82972424867 2105.13500301674 360.305278768064 253.232417421189 0.117719263048944 5003500 694.585134997144 -1704.64129755381 2068.35592462911 363.714627075301 145.835378845417 0.121909017185565 5004000 696.937206618825 -1619.60777615564 2075.35999227861 455.752216122976 88.5471423889825 0.126951457175142 5004500 712.868518740077 -1845.44141803856 2122.80071934405 277.359301305481 48.7361918143949 0.131217417200867 5005000 676.163874566784 -1813.55963269103 2013.50055668285 199.940923991821 129.629819946746 0.134871154073007 5005500 688.713281145272 -1807.2794635073 2050.8705465363 243.591083028996 104.545945276781 0.137742519398741 5006000 702.145465472291 -1902.9412605119 2090.86929778169 187.928037269792 21.2123962801231 0.139972823187009 5006500 703.924098418533 -1813.03630702829 2096.16576297615 283.129455947858 163.106405565921 0.141499253517893 5007000 699.4792023423 -1799.23857078785 2082.9296214718 283.691050683955 170.447763801931 0.142447872048882 5007500 719.056199211031 -1864.70958543847 2141.22657517792 276.516989739451 310.024513600161 0.143684751170683 5008000 697.170134431191 -1808.8893209888 2076.05361152907 267.164290540268 128.752252832337 0.142436502628621 5008500 710.836278582002 -1890.67840388948 2116.74905517873 226.070651289252 194.565369084027 0.14151898542286 5009000 662.660269103917 -1907.90545014565 1973.28912549078 65.3836753451299 26.1536384080372 0.140493369378916 5009500 678.80410545831 -1842.07349537174 2021.36271343186 179.289218060119 14.8593236296744 0.141393330523277 SHAKE stats (type/ave/delta/count) on step 5010000 Bond: 1 0.957192 1.44147e-07 1000 Angle: 1 104.52 1.34757e-05 500 5010000 692.448624265256 -1920.28661128204 2061.99376050023 141.70714921819 108.814089253415 0.14437315948921 5010500 677.260164002206 -1926.05448689455 2016.7651194191 90.7106325245511 171.236964868951 0.144998445953234 5011000 753.161741497361 -1851.30660707773 2242.7870562425 391.480449164777 284.325774385175 0.144108197221301 5011500 690.95847371047 -1942.84987816639 2057.55634660626 114.706468439872 147.26716722646 0.142791201264671 5012000 718.041842095788 -1961.24346432018 2138.2059929004 176.96252858022 48.3606934267994 0.144224517397301 5012500 694.969465727945 -1892.08981158536 2069.50039591711 177.410584331742 246.296442516532 0.149076716033132 5013000 702.15766495092 -1914.05693851877 2090.90562574587 176.848687227095 155.22379030858 0.154091286891403 5013500 697.872945312794 -1854.84690326301 2078.14646232246 223.299559059455 136.477328773684 0.157484272850763 5014000 707.71725743398 -1945.03491402753 2107.46114280413 162.426228776598 191.523275645129 0.160423499749462 5014500 708.617238386937 -1898.47853844247 2110.14113240124 211.662593958771 131.585284619487 0.159368312589428 5015000 710.324778731864 -1902.62072341461 2115.22589596876 212.605172554152 156.630457689497 0.155506000206538 5015500 719.194286638215 -1917.58197641093 2141.63777595626 224.055799545333 175.780577868172 0.15119863074816 5016000 709.735757041214 -1951.12760275192 2113.47188995538 162.344287203457 173.812873565459 0.149717789176329 5016500 719.382937830811 -1917.57537147043 2142.19954699372 224.624175523297 140.667149015057 0.148944682066596 5017000 718.435840931591 -1911.07399495909 2139.37925415416 228.305259195065 219.392058873147 0.148099273479574 5017500 683.860489631784 -1818.58163740215 2036.41976207205 217.838124669906 215.052410721854 0.148346418771824 5018000 710.569526488044 -1852.85486302221 2115.95471299352 263.099849971317 334.284915342578 0.151474022066467 5018500 723.009850346781 -1803.73022321778 2152.99987313452 349.269649916744 204.914058657511 0.153169213481551 5019000 685.303476607481 -1947.80590901621 2040.71673088115 92.9108218649353 66.127953989786 0.152523215015583 5019500 727.004248430687 -1977.47196730597 2164.89450854477 187.422541238807 106.551724060238 0.151820627870225 SHAKE stats (type/ave/delta/count) on step 5020000 Bond: 1 0.957227 4.17524e-08 1000 Angle: 1 104.52 6.68431e-06 500 5020000 720.17764020991 -1767.19779972894 2144.56603497526 377.368235246318 121.533953391326 0.147137018653494 5020500 719.323988214824 -1760.02332366737 2142.02400510355 382.000681436186 242.979332939899 0.141004234715819 5021000 725.179647813848 -1847.96405279496 2159.46115947672 311.497106681759 86.86997284658 0.136836694033392 5021500 698.899026844787 -1751.66399305462 2081.20195791101 329.537964856391 252.471281208409 0.135212679528229 5022000 689.126737422029 -1765.98217047459 2052.10174872666 286.119578252072 144.117746647056 0.133727180084298 5022500 691.306917097399 -1866.13633240902 2058.59395151233 192.457619103305 107.830630171119 0.133324542700191 5023000 690.628032451924 -1818.40744683282 2056.57234896448 238.164902131658 221.852060392831 0.134153770102414 5023500 698.617626854154 -1763.96373581993 2080.36399679078 316.400260970853 282.302939423818 0.134750430113578 5024000 719.651816007846 -1797.49621267981 2143.00022029128 345.504007611476 26.1580688141198 0.137455458094453 5024500 742.488347850064 -1909.86820120241 2211.00351255009 301.135311347673 149.775854244026 0.142593456040403 5025000 692.572030214343 -1809.06599234959 2062.3612423438 253.295249994213 149.570578129101 0.145735624059292 5025500 726.09593538768 -1832.06416252837 2162.18970740628 330.125544877912 203.404930484101 0.14964083276297 5026000 693.667430337404 -1677.71509488661 2065.6231568597 387.908061973091 80.4233810585174 0.152853670001173 5026500 730.825943117279 -1846.8176760213 2176.27486272867 329.457186707365 79.3488134094027 0.15721083808864 5027000 716.132443536868 -1900.79123361472 2132.52013004093 231.728896426207 99.9970714335548 0.160005616301763 5027500 690.879139581899 -1851.23207360831 2057.32010311848 206.088029510172 224.266085521395 0.161859998708622 5028000 703.712627981136 -2000.31527869486 2095.53604012428 95.2207614294284 141.085081888942 0.162717580348821 5028500 724.593110832316 -2182.68105138263 2157.7145525028 -24.9664988798277 126.402428995219 0.164530875723162 5029000 715.303095848741 -2100.51825909674 2130.05047424514 29.5322151483997 45.9341710294858 0.166162495676789 5029500 760.719109570408 -2126.37150217406 2265.29160786749 138.920105693424 226.95332517929 0.168862340685808 SHAKE stats (type/ave/delta/count) on step 5030000 Bond: 1 0.957199 7.03177e-07 1000 Angle: 1 104.52 6.95667e-05 500 5030000 701.488093575833 -2102.81383698077 2088.9117565269 -13.9020804538736 63.0874702645594 0.169068106381863 5030500 671.474371622252 -2066.465959175 1999.53601769379 -66.9299414812092 45.9105458192682 0.170755619016322 5031000 645.975040364117 -2075.42871919834 1923.60336347415 -151.825355724189 164.928704967107 0.173894746908036 5031500 713.482664379929 -2003.25837162638 2124.62954018799 121.37116856161 333.578369680879 0.176430899881116 5032000 708.791070382187 -2135.14963748597 2110.65877439954 -24.4908630864352 277.778950730702 0.178930670979436 5032500 690.446821081824 -2100.43629835544 2056.03273244798 -44.4035659074561 186.519644525748 0.180720420412394 5033000 701.281828295343 -2212.20394171264 2088.29753374347 -123.906407969175 147.863518738745 0.181395947928822 5033500 723.839980769677 -2169.5069235769 2155.47185978079 -14.0350637961151 58.6412312628832 0.181128252901647 5034000 705.245515391487 -2129.97534065039 2100.10071707638 -29.8746235740095 133.10752899673 0.182771135853475 5034500 708.570473449347 -2146.30260975091 2110.00187440268 -36.3007353482321 87.4740547996815 0.183766803752466 5035000 700.056198993594 -2176.2809045092 2084.64781897138 -91.6330855378192 -48.036641773411 0.189039816558043 5035500 701.714440188899 -2288.75090406027 2089.58577808965 -199.165125970619 205.094461835613 0.196802994779629 5036000 725.368643606347 -2244.09281922469 2160.02395667385 -84.0688625508369 224.073861688072 0.199791443271124 5036500 703.257682549516 -2258.81031502336 2094.18129031542 -164.629024707934 536.269186008287 0.201913281842879 5037000 743.999139403924 -2118.04078551084 2215.50239181464 97.461606303797 230.444114063653 0.202203152355686 5037500 730.384983464235 -2138.81354108952 2174.9617601802 36.1482190906772 127.309472185562 0.199389451840225 5038000 716.850958754181 -2080.2346842013 2134.65974566439 54.4250614630914 50.1773065326604 0.195369797904491 5038500 702.391572108774 -2166.36039304212 2091.60216131996 -74.7582317221677 107.764524520917 0.192181925009734 5039000 682.92630587161 -2071.81201198116 2033.63792235552 -38.1740896256397 171.362828977779 0.186552133569464 5039500 724.889001519925 -2021.87506582629 2158.59566444419 136.720598617906 199.826266119495 0.178028887395851 SHAKE stats (type/ave/delta/count) on step 5040000 Bond: 1 0.957221 4.8835e-07 1000 Angle: 1 104.52 4.06777e-05 500 5040000 698.084283241998 -2104.85888432193 2078.77579058756 -26.083093734374 329.078099611061 0.173004345396834 5040500 722.014052203464 -2112.99111805006 2150.03455630626 37.043438256203 170.999729175922 0.171189165716709 5041000 692.284053832272 -2065.45018898344 2061.50369785286 -3.94649113057494 149.491699581374 0.171107724611025 5041500 700.163886050207 -2106.83092655168 2084.96849263733 -21.8624339143544 74.0081811441486 0.171741898542261 5042000 681.396401338071 -2044.24622932068 2029.08212790121 -15.1641014194652 96.8825274870247 0.173187772638394 5042500 681.395234523305 -2107.87965292151 2029.07865332609 -78.8009995954253 34.3006877874171 0.177904764306095 5043000 702.588246609027 -2123.96037920503 2092.18782439756 -31.772554807465 23.379212023169 0.188585631568626 5043500 695.014933594124 -2132.9234103726 2069.63579145849 -63.287618914108 280.138659187012 0.19475469097329 5044000 696.150009527694 -2173.66158022147 2073.01585376304 -100.645726458428 300.196563599686 0.195984077674577 5044500 718.098922567109 -2193.83932453105 2138.37596879693 -55.463355734124 254.062363638427 0.19696308021233 5045000 716.248555251394 -2093.73299435993 2132.86589089954 39.1328965396178 250.364470157871 0.200106291084965 5045500 719.41352840479 -2217.86618039362 2142.29064049938 -75.5755398942365 69.8058821653355 0.202449859802179 5046000 670.79461492881 -2133.0903131744 1997.51181833601 -135.578494838387 221.384086961567 0.206229138009656 5046500 682.55383167649 -2157.12669440371 2032.52875780616 -124.597936597551 -60.0946545947996 0.206851506467873 5047000 700.09069963139 -2279.02622402088 2084.75055597941 -194.27566804147 -32.5094567859961 0.21284433090955 5047500 700.624809290994 -2224.82606539713 2086.34104334111 -138.485022056017 -64.5159606570499 0.218079403022476 5048000 696.0245707624 -2295.50580471533 2072.64231853992 -222.863486175408 244.998425576536 0.220756813457859 5048500 701.613436490365 -2203.58964419654 2089.28500632281 -114.304637873728 92.3015696131013 0.223037698822994 5049000 706.421751990761 -2266.33593056004 2103.6033488148 -162.732581745243 77.5984633115595 0.23013331276839 5049500 726.573626042123 -2259.67191571382 2163.61218860473 -96.0597271090905 113.256255823957 0.239329176198192 SHAKE stats (type/ave/delta/count) on step 5050000 Bond: 1 0.95719 4.06198e-07 1000 Angle: 1 104.52 4.69113e-05 500 5050000 733.562092145662 -2251.86370713138 2184.42264731025 -67.4410598211311 259.076573798401 0.245191140288675 5050500 695.160360285476 -2334.34501004472 2070.06884731227 -264.276162732454 45.0247832857971 0.246293146522785 5051000 696.392312034853 -2312.52121632249 2073.73738925377 -238.783827068725 307.414850223883 0.246697719651101 5051500 701.210657122096 -2290.31887320137 2088.08559814273 -202.233275058635 40.8787335244442 0.247045457870562 5052000 716.934190028021 -2341.31697220781 2134.90759418531 -206.409378022499 224.623648721042 0.248855261149756 5052500 719.802145359964 -2414.90800257397 2143.44787543164 -271.460127142335 383.370537718467 0.252001448885817 5053000 697.78278991154 -2419.06145925643 2077.87799493247 -341.18346432396 178.855964755639 0.254113906203144 5053500 705.732878150883 -2445.38660094681 2101.55200015177 -343.83460079504 90.0157178315166 0.252921278597394 5054000 681.22832001103 -2378.83822252069 2028.58161041086 -350.256612109827 168.590600859987 0.248145150887171 5054500 676.750314073937 -2309.14760454401 2015.24687339471 -293.900731149292 206.045435055647 0.240924941055992 5055000 682.745497924717 -2350.70118133887 2033.09950716444 -317.601674174429 117.364806748225 0.234376316342612 5055500 695.288179808462 -2299.24767455789 2070.44947202525 -228.798202532639 76.5212036228575 0.228340161979784 5056000 711.177579956549 -2322.96455202004 2117.76539239149 -205.199159628545 149.17418617455 0.223928890319003 5056500 725.335136985804 -2240.82547882237 2159.92417967947 -80.9012991429058 119.797298315876 0.222122491137811 5057000 692.809463192685 -2359.88176087153 2063.06827720924 -296.813483662293 29.8117279253097 0.221643347586924 5057500 671.25960717312 -2333.76463698129 1998.89648583747 -334.868151143821 147.566565048373 0.221939104220837 5058000 690.763179071598 -2253.9637488468 2056.97479252022 -196.988956326576 90.0307886430039 0.223398842204382 5058500 736.589836639073 -2345.24962476685 2193.43875339383 -151.810871373028 169.328861510264 0.223436940828364 5059000 731.767730578129 -2233.72691682177 2179.07934496741 -54.6475718543616 274.612237868762 0.223552342592313 5059500 721.903437406027 -2339.15922242408 2149.70516432808 -189.454058096 192.362590883403 0.225412611790973 SHAKE stats (type/ave/delta/count) on step 5060000 Bond: 1 0.957193 1.334e-07 1000 Angle: 1 104.52 9.68964e-06 500 5060000 732.803540610883 -2360.5818196952 2182.16381036997 -178.418009325228 221.107496059779 0.227660454997729 5060500 697.166708523229 -2270.95256455091 2076.04340976017 -194.909154790736 -50.9932229843987 0.227369843269356 5061000 686.680462622358 -2400.26834120665 2044.81716009925 -355.451181107403 188.319460904034 0.233107748495943 5061500 694.571318160829 -2454.14478345644 2068.31478044993 -385.830003006507 33.7329375462715 0.242843296657291 5062000 694.059556924052 -2337.84726005679 2066.79084287518 -271.056417181608 135.934798813616 0.252738997646693 5062500 710.209146362784 -2430.65890511069 2114.88156251903 -315.777342591658 37.7423616375328 0.259908296180108 5063000 720.970585538808 -2450.17267523205 2146.92729076133 -303.245384470712 -84.2802964943441 0.263692246592209 5063500 707.251005313222 -2442.9111911857 2106.07272360575 -336.838467579951 200.268741824779 0.267239568449248 5064000 691.679209325096 -2467.72501336415 2059.70257419377 -408.022439170383 44.9558782923945 0.270226455123882 5064500 707.017443127392 -2502.16166997513 2105.37721529943 -396.784454675698 125.996884975765 0.274245308609731 5065000 698.644696728073 -2484.13683799416 2080.44460625285 -403.692231741302 173.732174942037 0.278948703231378 5065500 704.305126671039 -2553.31830626246 2097.30040004771 -456.01790621475 95.9801269822932 0.281925089693479 5066000 676.619190037461 -2558.64818154683 2014.85640840484 -543.791773141993 8.17047590679525 0.288131530913024 5066500 666.760261846386 -2668.39242824413 1985.49820376289 -682.894224481242 -222.149389799864 0.300489534003293 5067000 698.495311749502 -2620.26026379161 2079.99976329566 -540.260500495955 -105.385908187726 0.312141078656746 5067500 678.884828671234 -2647.75620056416 2021.60309337565 -626.153107188512 208.448959472099 0.320156312920462 5068000 697.438156155757 -2613.60673562478 2076.85173445743 -536.755001167354 -170.216388663129 0.326884862224415 5068500 663.365528680996 -2761.043885595 1975.38926808116 -785.654617513838 82.589670896111 0.333302170763854 5069000 706.311671687246 -2805.35185079215 2103.27554846825 -702.076302323902 311.029528935691 0.339903331943938 5069500 698.026100427004 -2842.98636044342 2078.60253209981 -764.383828343613 -191.701870555109 0.338348332635699 SHAKE stats (type/ave/delta/count) on step 5070000 Bond: 1 0.957193 3.15961e-07 1000 Angle: 1 104.52 2.79696e-05 500 5070000 716.477715137944 -2879.18485563252 2133.54828991033 -745.636565722185 134.069250448745 0.340268843207314 5070500 705.167090637957 -2844.67509473293 2099.86718155218 -744.807913180754 108.041569218047 0.343779800334071 5071000 686.129761694317 -2857.11556604924 2043.17726677326 -813.938299275983 -94.055254758781 0.340014685936358 5071500 679.646419634636 -2743.49644711024 2023.87098121535 -719.625465894895 176.236567534633 0.331422404325391 5072000 679.740033463444 -2676.26134962181 2024.14974721203 -652.111602409776 175.337923989765 0.327991723072788 5072500 706.727794473568 -2731.21342543065 2104.51469106876 -626.698734361888 241.654333734392 0.326737912017778 5073000 694.034662766675 -2699.59786423475 2066.71671232544 -632.881151909306 333.34906301888 0.321215079683195 5073500 706.830139687036 -2698.6569463761 2104.819457638 -593.837488738098 314.472743943011 0.313155716541826 5074000 694.989993381626 -2601.35402993598 2069.56152376446 -531.792506171518 -82.3476228934979 0.300253443096659 5074500 686.107354889889 -2681.13701242786 2043.11054313586 -638.026469292 69.0774685702103 0.292255721178761 5075000 716.492880776108 -2636.65591707524 2133.5934505911 -503.062466484133 68.2063482116424 0.288065468323507 5075500 668.181983460234 -2727.54837624623 1989.73184795567 -737.816528290561 15.8905218625127 0.291943507646895 5076000 692.798653149834 -2722.21494662634 2063.03608674755 -659.178859878789 363.348264221981 0.299622088586604 5076500 713.371227524748 -2726.82429233682 2124.29770026222 -602.526592074597 126.952891030094 0.295970747710267 5077000 704.708527636352 -2566.73104550737 2098.50165923764 -468.229386269734 289.459139861098 0.292928173363989 5077500 707.978239204376 -2644.59911236211 2108.23830195111 -536.360810411 372.134993154446 0.294568537412173 5078000 703.745246542288 -2496.11471638889 2095.63317262945 -400.481543759442 239.909405898301 0.291490454464886 5078500 697.267398624788 -2586.77729325851 2076.34324768876 -510.434045569749 419.753189559592 0.291064943069543 5079000 705.131802704621 -2605.93254340221 2099.76210011247 -506.170443289736 5.11706953988774 0.287944961876809 5079500 700.349088076021 -2717.63270595609 2085.51999264509 -632.112713310994 91.6049909081472 0.283596817080622 SHAKE stats (type/ave/delta/count) on step 5080000 Bond: 1 0.957225 7.70529e-08 1000 Angle: 1 104.52 9.38677e-06 500 5080000 710.953461790395 -2577.78281993809 2117.09800676311 -460.684813174977 32.0969655836701 0.271699152656159 5080500 676.419807731298 -2497.8641678288 2014.26268194362 -483.601485885189 -1.56579017829604 0.263272422494531 5081000 693.869294644922 -2481.21877284526 2066.22427429713 -414.994498548124 196.002948850323 0.258837946251257 5081500 712.596970998483 -2499.36402646102 2121.99209653908 -377.371929921938 138.650929370231 0.253262812067541 5082000 666.900966800904 -2332.13116321764 1985.91719909066 -346.213964126987 253.605724947388 0.250287904006231 5082500 690.370322418391 -2404.36932589978 2055.80493249119 -348.564393408588 25.7290463890316 0.247536303593576 5083000 753.395036127206 -2323.3541279182 2243.48176781278 -79.8723601054221 253.008131054045 0.242617827914813 5083500 730.942963897267 -2244.35713598485 2176.623330629 -67.7338053558524 210.491268204438 0.233990299518263 5084000 731.950366554957 -2178.2984136954 2179.62320371947 1.32479002406717 62.2528475184479 0.229791534165081 5084500 726.010724134272 -2282.86031658766 2161.93596284431 -120.924353743356 109.543937215953 0.230201638693681 5085000 718.072786263171 -2245.14930952132 2138.29813934684 -106.851170174484 -23.4886209534327 0.229695777036827 5085500 728.843233925916 -2287.24943676081 2170.37069332431 -116.878743436499 413.641826719529 0.234146163967573 5086000 735.216673492382 -2263.12301610318 2189.34970802439 -73.7733080787925 595.684086737542 0.240175244840206 5086500 688.600093022174 -2363.70738525743 2050.53349163372 -313.173893623713 427.616086983329 0.243649403546059 5087000 714.376788563059 -2308.85874059377 2127.29208932466 -181.56665126911 239.117113247703 0.250065752600587 5087500 702.489569024172 -2526.82879610374 2091.89397940005 -434.934816703691 -41.4870179680828 0.259944612004854 5088000 701.873833707529 -2567.38177409117 2090.06042477008 -477.321349321085 180.858961414725 0.271632326579406 5088500 725.808025582783 -2472.49313884853 2161.33236117079 -311.160777677746 61.1231645034463 0.274948045249563 5089000 704.636699620905 -2479.46143657696 2098.287767673 -381.173668903963 -90.1510307463695 0.27850959284665 5089500 718.045920756926 -2582.57203792435 2138.21813845679 -444.353899467556 19.2272733402412 0.287017885727944 SHAKE stats (type/ave/delta/count) on step 5090000 Bond: 1 0.957194 1.33743e-07 1000 Angle: 1 104.52 1.60055e-05 500 5090000 688.698425291401 -2555.92920681328 2050.82630834025 -505.102898473024 502.291457370831 0.29391366959415 5090500 718.222364720032 -2626.06414583722 2138.74355844934 -487.320587387875 292.069835152841 0.300047804068018 5091000 735.721101860121 -2588.55483160893 2190.8518095673 -397.703022041634 53.548516107933 0.306510445818322 5091500 709.951611421534 -2609.83541816979 2114.11466744067 -495.720750729121 316.39904034909 0.312995934061956 5092000 726.82999686781 -2651.3957979497 2164.37561714573 -487.020180803967 225.664985965175 0.314780979107692 5092500 669.994920768008 -2645.29163535272 1995.13046568096 -650.161169671761 139.070478582914 0.315182788690032 5093000 714.736943841908 -2721.49352315022 2128.36457024493 -593.128952905284 206.368567925493 0.320632279681908 5093500 727.684548541961 -2752.02500715169 2166.92032610807 -585.104681043628 104.633228141956 0.327799074344328 5094000 684.09033211101 -2739.50748653939 2037.10419372727 -702.403292812119 272.580526684137 0.335466973916864 5094500 684.913380852197 -2724.39661528834 2039.55509233468 -684.841522953654 345.430221246355 0.341055493874028 5095000 698.825931912433 -2715.11856247731 2080.98429368415 -634.134268793154 369.66471461919 0.341591035689743 5095500 700.079546869065 -2706.53776462346 2084.71734495765 -621.820419665814 144.818195077264 0.337534689891592 5096000 718.646240930216 -2753.14771620889 2140.00578942215 -613.141926786744 308.527126811264 0.333007062404415 5096500 716.335536312492 -2721.60279616367 2133.1249056466 -588.477890517068 263.707877457469 0.321587604848616 5097000 714.128362983144 -2629.04069818028 2126.55232036883 -502.488377811447 257.330576498465 0.310951896241078 5097500 724.375668105325 -2683.89943502356 2157.06704519235 -526.832389831207 -123.992409749513 0.303256201127524 5098000 697.562902698045 -2621.15707175525 2077.22320835863 -543.933863396619 30.4214255608386 0.299788614048047 5098500 712.092738507688 -2657.45424803185 2120.49057828426 -536.963669747585 309.895023858535 0.292309297853893 5099000 708.219063786466 -2575.13024081139 2108.95543643335 -466.17480437804 168.127031847926 0.28542953474598 5099500 696.961682972698 -2502.93501096249 2075.43287868086 -427.502132281625 97.5130323115396 0.281083444052149 SHAKE stats (type/ave/delta/count) on step 5100000 Bond: 1 0.957192 3.57183e-07 1000 Angle: 1 104.52 1.97344e-05 500 5100000 721.129778576554 -2422.0657395445 2147.40134044393 -274.664399100571 194.997243305135 0.281559092883049 5100000 721.12978 -2422.0657 2147.4013 -274.6644 194.99724 0.28155909 15.29506 14.717943 15.219007 5100500 682.455110674831 -2590.6560252265 2032.23478352083 -558.421241705672 300.638570262067 0.284091971977861 5101000 713.051633535198 -2596.89293906574 2123.34600393522 -473.546935130519 87.3287211318557 0.286120742720909 5101500 733.402423394605 -2637.4526357568 2183.94718103465 -453.505454722158 181.007783785672 0.291599918431777 5102000 712.508647832673 -2660.41971645369 2121.72908523337 -538.69063122032 -60.5756553676453 0.295983354276468 5102500 710.998425412529 -2560.03204177621 2117.23190075184 -442.800141024367 327.499249752581 0.298842197295099 5103000 706.525980815195 -2639.76639449162 2103.91372445584 -535.852670035779 304.560393614411 0.299608623328235 5103500 725.539807282695 -2716.14473756108 2160.5336528741 -555.611084686983 532.012210884349 0.301455512976195 5104000 715.913205540498 -2679.73748678801 2131.86727672483 -547.870210063177 136.547082248835 0.298168664468386 5104500 723.158599760672 -2632.34689505754 2153.44282348863 -478.904071568914 6.08540256929412 0.292344465677864 5105000 704.019885931838 -2582.80171078985 2096.45100183409 -486.350708955757 355.211745778765 0.28878262074298 5105500 692.361719974851 -2549.20990613376 2061.73497436319 -487.474931770572 267.305567435156 0.282901808542785 5106000 698.227671191322 -2625.96209527311 2079.20277541571 -546.759319857392 16.9047463413813 0.2755356720569 5106500 689.012949177949 -2671.54098556537 2051.76290676628 -619.778078799091 153.953364184687 0.269798691392835 5107000 714.827294888011 -2652.18486393958 2128.63362023188 -523.551243707695 259.503075084094 0.261905401923872 5107500 702.936100235909 -2521.53894024189 2093.22367309891 -428.315267142973 292.755090227514 0.251924379929356 5108000 724.431744254211 -2456.49559694059 2157.23403038817 -299.261566552423 287.436436692054 0.245776414480563 5108500 729.197373810659 -2511.44437003406 2171.42526142813 -340.019108605934 65.8699471170828 0.244615407631645 5109000 674.304917228826 -2402.89190941158 2007.96489916606 -394.927010245514 114.989961665638 0.246640572476513 5109500 705.901693125858 -2438.94416184697 2102.05470232039 -336.88945952658 -116.448114958874 0.250910132998454 SHAKE stats (type/ave/delta/count) on step 5110000 Bond: 1 0.957196 4.38234e-07 1000 Angle: 1 104.52 4.36312e-05 500 5110000 713.376129904294 -2484.56543820595 2124.31229871138 -360.253139494575 393.569419889621 0.255763659132344 5110500 706.993379014691 -2466.82476644391 2105.305556481 -361.519209962911 219.38386188717 0.25879637841818 5111000 702.08923971925 -2519.03680793245 2090.70186709025 -428.334940842207 321.921403806367 0.264549197917329 5111500 713.811420596252 -2606.42430718108 2125.60852006177 -480.815787119312 360.00367257723 0.269627167666495 5112000 716.499450549981 -2578.37848303583 2133.61301425584 -444.765468779985 273.671511965247 0.271129935605765 5112500 718.886333963218 -2535.80603069879 2140.72074547613 -395.085285222658 404.783667952396 0.268474376138127 5113000 690.862740212038 -2528.56898962933 2057.27126859539 -471.297721033947 125.893908634841 0.258700897856109 5113500 714.242881301769 -2372.77945568118 2126.89333636654 -245.886119314635 217.030705653756 0.249545853733472 5114000 713.901863132218 -2399.89881096548 2125.8778424899 -274.020968475581 157.238515434843 0.243707976330899 5114500 714.343032200047 -2448.93106031318 2127.19156863984 -321.739491673337 69.9623049192125 0.242936195092423 5115000 739.092861590003 -2421.36626942373 2200.89233428103 -220.473935142698 346.477964505441 0.2385699263071 5115500 712.149863146573 -2338.12917992939 2120.66068570426 -217.468494225135 272.173514843701 0.233191464336806 5116000 709.543778710227 -2356.26351030163 2112.90021126792 -243.363299033705 216.689970561729 0.228999655760303 5116500 704.967414005293 -2358.82186378427 2099.2725786369 -259.549285147375 168.04707077519 0.226512083260235 5117000 740.745273252137 -2349.91978366883 2205.81293404497 -144.106849623865 315.816010575823 0.21730525976662 5117500 724.824934837559 -2264.79776094432 2158.40488480414 -106.392876140183 149.319067753778 0.207535526067956 5118000 728.662066737208 -2239.16621086703 2169.83120837246 -69.3350024945707 288.960526557314 0.205294833371166 5118500 690.670418091233 -2277.19665452281 2056.69856616057 -220.49808836224 268.752692748897 0.203179010999943 5119000 694.287510027452 -2194.75873733198 2067.46964829182 -127.28908904016 136.051107408956 0.20089102436083 5119500 698.82628613243 -2166.8291409847 2080.98534849082 -85.8437924938848 72.1556623319298 0.198212299649279 SHAKE stats (type/ave/delta/count) on step 5120000 Bond: 1 0.957209 4.80343e-07 1000 Angle: 1 104.52 3.8006e-05 500 5120000 697.425995000888 -2229.29551839323 2076.81552061487 -152.479997778361 201.253157657581 0.194238895987998 5120500 711.814766088 -2084.9524477941 2119.66282388502 34.7103760909158 172.203982069231 0.190377959606981 5121000 688.744007492625 -2226.41189916202 2050.96204435188 -175.449854810138 144.420922260618 0.190618959788456 5121500 691.1460213191 -2285.70271876791 2058.11483135912 -227.587887408791 238.861028895469 0.195359472405582 5122000 690.513242117521 -2276.43543402759 2056.23052295023 -220.204911077362 25.759196614418 0.203789303888739 5122500 683.674819023045 -2231.80245455418 2035.86686670435 -195.935587849837 132.887348976035 0.212182025295415 5123000 698.813550600177 -2313.62511933245 2080.94742425048 -232.677695081965 146.053699138028 0.215862569209517 5123500 687.345470652229 -2281.37905217029 2046.7974404554 -234.58161171489 95.5075080658765 0.216811354727398 5124000 689.326512605089 -2284.41383965905 2052.6966451082 -231.717194550853 -63.6019430633546 0.219535623831127 5124500 716.608062891361 -2359.33475711097 2133.93644326182 -225.398313849148 89.525276603042 0.227316291352854 5125000 713.127681174809 -2338.59450664944 2123.57246082009 -215.022045829353 250.33694075112 0.232909401286477 5125500 706.821598652905 -2289.54028013523 2104.79402389682 -184.746256238408 32.0967558058821 0.236029644105884 5126000 715.802109348578 -2340.84024154529 2131.53645123608 -209.303790309204 224.356426183659 0.239669942309241 5126500 711.096076493938 -2285.62079406627 2117.52268899737 -168.098105068902 482.961251382325 0.240952566638042 5127000 724.990160681727 -2359.10326181365 2158.8968991541 -200.20636265955 -8.04666186336963 0.240034426865035 5127500 723.678485164466 -2354.68025320637 2154.99095344547 -199.689299760896 314.031139964719 0.244168310332995 5128000 704.560240435977 -2466.05612600669 2098.06008527646 -367.996040730234 480.258494382592 0.248059472655091 5128500 713.304101833442 -2445.59891111194 2124.0978114159 -321.501099696045 35.7301409805049 0.245328743169379 5129000 681.841681816307 -2508.98935698 2030.40809712928 -478.581259850721 134.969321733955 0.242371815222826 5129500 697.182316603473 -2401.70888589075 2076.0898879579 -325.618997932852 180.106479571792 0.236253390382694 SHAKE stats (type/ave/delta/count) on step 5130000 Bond: 1 0.957221 1.58636e-07 1000 Angle: 1 104.52 1.34262e-05 500 5130000 705.763366737103 -2392.4914450457 2101.6427899553 -290.8486550904 3.80272970117894 0.227344056987354 5130500 711.853399751273 -2372.79457652169 2119.77786833716 -253.016708184537 307.463927852762 0.223590685900928 5131000 730.341954852443 -2372.89368549814 2174.83362832185 -198.060057176288 267.693471914832 0.221526236097667 5131500 726.85428773865 -2316.86800753845 2164.44795121118 -152.420056327266 109.582727344145 0.216114283553215 5132000 736.490331485192 -2277.5048213608 2193.14244403707 -84.3623773237287 47.6064657681697 0.210536570561886 5132500 725.698921424644 -2291.67256649778 2161.00746761848 -130.665098879297 218.7230194976 0.208820338661516 5133000 709.381937137621 -2239.04536430652 2112.41827470078 -126.627089605739 97.8161068657647 0.207879153308734 5133500 708.964619615387 -2263.22399210644 2111.17557438073 -152.048417725711 25.0270669840298 0.206788253310311 5134000 714.708447563725 -2124.74281942998 2128.27971319453 3.53689376455122 -25.8039333706124 0.204568549880565 5134500 716.947138888977 -2203.51395625463 2134.94615368209 -68.5678025725433 306.195084437477 0.202765288453563 5135000 679.369994525987 -2127.70840015257 2023.04783444415 -104.660565708411 60.2890352945916 0.196763527847563 5135500 695.211903271536 -2107.18961236743 2070.22233352327 -36.967278844159 189.075715645283 0.192939158050046 5136000 703.358384732533 -2079.97882780487 2094.48116422054 14.5023364156646 290.305475275071 0.19039325229231 5136500 708.759570065371 -2091.81926780514 2110.56497183505 18.7457040299096 16.2577796042698 0.188211777583367 5137000 756.463581938486 -1950.3901111876 2252.61937325374 302.229262066139 195.622257248423 0.184330050198005 5137500 719.285090839203 -1880.69531104947 2141.90817536107 261.212864311605 170.083286261519 0.1760948278386 5138000 693.535451611561 -1865.37626524446 2065.23014675084 199.853881506378 289.22559241383 0.168866336401597 5138500 709.56748741478 -1884.13395586164 2112.97081174159 228.836855879948 279.109315714263 0.166013327332327 5139000 724.822869998454 -1945.18438257994 2158.39873606587 213.214353485937 143.113575789917 0.162575124214327 5139500 700.901760071928 -1922.56379232164 2087.16575547461 164.601963152964 202.849868028396 0.159020742343532 SHAKE stats (type/ave/delta/count) on step 5140000 Bond: 1 0.957212 2.29544e-07 1000 Angle: 1 104.52 1.96627e-05 500 5140000 714.171617414321 -1889.65163303041 2126.68112467875 237.029491648336 131.901892474779 0.154913552667463 5140500 706.496008054419 -1889.4072438744 2103.8244706924 214.417226818003 144.185511028017 0.152507375552121 5141000 715.650851216931 -1762.93363107926 2131.08603034888 368.15239926962 252.57969200087 0.149777493618495 5141500 695.296199198866 -1725.42393803326 2070.47335240048 345.049414367224 119.499861874616 0.145842512051962 5142000 700.847945805627 -1753.75184750355 2087.00550577889 333.253658275342 140.721148979548 0.143184413851757 5142500 691.516444776898 -1790.22006957643 2059.21788916292 268.997819586491 113.584570388064 0.141675832373489 5143000 760.777419351126 -1845.15370220606 2265.46524443749 420.311542231429 210.305647372694 0.141091758923135 5143500 707.783003559975 -1801.0541039399 2107.65692354053 306.602819600626 336.568567491981 0.139600057796738 5144000 660.812555222617 -1715.60176570327 1967.78694906798 252.185183364711 262.295287129929 0.137661732785681 5144500 727.21525743207 -1681.25111937268 2165.52285731898 484.27173794631 129.545805478123 0.135736173092728 5145000 705.600957686193 -1729.17106622703 2101.15916353467 371.988097307642 219.762442130117 0.13431936982199 5145500 713.820252509719 -1701.76852978757 2125.63481999193 423.86629020437 221.674127842047 0.130362999183798 5146000 727.739684831223 -1772.17563750516 2167.08451256241 394.90887505725 116.66924844908 0.123923864456115 5146500 709.395633901994 -1720.49343625762 2112.45906132622 391.9656250686 152.764666892448 0.12063807477936 5147000 726.127901676937 -1698.13097044471 2162.28489755712 464.153927112409 169.323326182178 0.120256374430203 5147500 721.57720215114 -1596.25865627404 2148.73369144698 552.475035172936 153.166295330228 0.121089470041884 5148000 671.469092984216 -1671.75196111535 1999.52029881111 327.768337695758 114.337729460014 0.12101456308022 5148500 682.143740225341 -1763.35569456402 2031.30757549188 267.951880927862 151.76277143397 0.121222029255644 5149000 700.065460998989 -1704.36846744412 2084.67539964187 380.306932197742 180.954969750076 0.122477676700066 5149500 680.640615966749 -1781.91808573332 2026.83152812336 244.913442390045 91.9427534107021 0.125634285394691 SHAKE stats (type/ave/delta/count) on step 5150000 Bond: 1 0.957162 2.96588e-07 1000 Angle: 1 104.52 3.89472e-05 500 5150000 706.027688141871 -1765.88984956863 2102.42989396316 336.540044394535 227.937050068615 0.133249571600663 5150500 724.650944539518 -1817.94992150779 2157.88677140716 339.936849899374 56.197438333054 0.13823831802224 5151000 717.250018455907 -1877.05380225463 2135.84807731268 258.794275058045 249.398872397091 0.142029706272339 5151500 712.640018994216 -1870.02264324611 2122.1202861195 252.097642873394 26.5334856155395 0.142729905257643 5152000 723.81768343746 -1896.35608240901 2155.40546213294 259.049379723932 80.5271476895921 0.144537261334692 5152500 684.691303694724 -1942.33532406061 2038.89378448164 96.5584604210271 184.311527059328 0.146639580426057 5153000 712.205502640779 -1998.14785867568 2120.826370617 122.67851194132 104.61327409969 0.149261532011058 5153500 675.285704902578 -2076.529119408 2010.88551737914 -65.6436020288538 70.8597643677683 0.153049993618988 5154000 691.481615712696 -1972.63804995714 2059.11417415713 86.4761241999959 127.279406012215 0.158616485678706 5154500 672.023191741803 -2024.02736871779 2001.17031029327 -22.8570584245249 211.958642243048 0.164762379752231 5155000 718.993977963212 -2049.46059827255 2141.04129092682 91.5806926542705 107.529894260602 0.165834703779513 5155500 693.809212537048 -1983.46095894442 2066.04536003951 82.5844010950909 136.827337485282 0.165521457687854 5156000 700.667422007012 -1911.33232281131 2086.46793673287 175.13561392155 155.910845750353 0.166177401707862 5156500 682.886143952475 -1865.55371301199 2033.51832701838 167.964614006393 -27.3137537467724 0.167162099297516 5157000 651.52372235111 -1886.49079115768 1940.1263909382 53.6355997805183 70.2385880433777 0.165872419545627 5157500 680.977230468799 -1882.20104037646 2027.83390863016 145.632868253703 204.537527742589 0.164708865612708 5158000 726.686295313434 -1888.79868255617 2163.94769845528 275.149015899116 173.848693059169 0.164610519537086 5158500 704.59391439567 -1830.27784850219 2098.16036057825 267.88251207606 109.819847061014 0.163167150046613 5159000 684.586402176996 -1886.88754191966 2038.58140567483 151.693863755172 154.362048652984 0.162845497588792 5159500 709.157147667968 -1909.69902848998 2111.74889004522 202.049861555236 138.782528866124 0.165211972285399 SHAKE stats (type/ave/delta/count) on step 5160000 Bond: 1 0.95717 3.88877e-07 1000 Angle: 1 104.52 3.25018e-05 500 5160000 737.636544319786 -1910.21234022015 2196.55567013113 286.34332991098 292.861603431651 0.171441301544861 5160500 716.918184926359 -1974.76523545593 2134.85993372559 160.094698269661 76.2253238858047 0.176154389540075 5161000 697.560379061814 -2019.56185291288 2077.21569340088 57.6538404879921 213.292999948591 0.179717230177231 5161500 702.181687220252 -2050.82403456664 2090.97715996189 40.1531253952489 78.6290490150909 0.181734311845964 5162000 702.737353577781 -1997.97448350528 2092.631839489 94.6573559837125 202.962398125438 0.185335902488909 5162500 699.096199930618 -2080.07432440761 2081.78910569132 1.71478128370927 299.17302920425 0.187655278602058 5163000 673.787794969002 -1854.66468977635 2006.42499738013 151.760307603781 220.766931727836 0.187765973379414 5163500 697.004257195117 -2013.55849878552 2075.55965744525 62.0011586597311 54.9831531377649 0.187312156391014 5164000 674.180001962873 -1975.09334887553 2007.59292283459 32.4995739590595 93.9927396544034 0.185118377474606 5164500 722.807267860892 -1993.08685879955 2152.39661708454 159.309758284985 119.945917011349 0.183039869018529 5165000 695.915046170695 -1981.70490086412 2072.31617300825 90.6112721441295 319.026258498857 0.179159061166805 5165500 684.908398074 -1911.06227340455 2039.54025447207 128.477981067517 127.093145526558 0.171066320791974 5166000 710.844103691408 -1853.71430702951 2116.77235701832 263.058049988811 157.82102267564 0.166260504011436 5166500 717.932848208741 -1978.62797525807 2137.88142771657 159.253452458507 360.60640420896 0.164804383657886 5167000 716.402039899285 -2026.58864014985 2133.32294197192 106.734301822068 154.045775976679 0.161199561047542 5167500 719.006502152929 -1987.03411765353 2141.07858582516 154.044468171634 84.2419962331158 0.159252628513364 5168000 704.550213024003 -1962.58547208068 2098.03022535588 135.444753275196 225.98927532954 0.159289752803623 5168500 692.399273104417 -1974.67511450735 2061.84680117046 87.1716866631095 191.365923832535 0.15863188324214 5169000 686.367268194977 -1874.70200267571 2043.88452057561 169.182517899897 116.762979555894 0.156598308236068 5169500 680.51647133119 -1907.3781132994 2026.46184659761 119.083733298217 52.4651818757078 0.154309027584487 SHAKE stats (type/ave/delta/count) on step 5170000 Bond: 1 0.957209 1.83102e-07 1000 Angle: 1 104.52 1.94265e-05 500 5170000 673.846402752552 -1856.66324890179 2006.59952135167 149.936272449887 192.683527172567 0.152123639363516 5170500 703.961101408433 -1838.66594616346 2096.27595156144 257.610005397975 62.4098556229906 0.150015485294041 5171000 686.835606832779 -1773.86000094167 2045.27915306545 271.419152123781 146.984411513994 0.150985843856646 5171500 725.98760248081 -1848.90336033297 2161.86711050855 312.963750175578 135.432745111118 0.153836933483457 5172000 696.023292218382 -1963.32069367771 2072.63851125416 109.317817576456 166.329293324552 0.15630866254959 5172500 692.30092961786 -1911.2905420921 2061.55395106063 150.26340896853 250.546364173177 0.158487962192603 5173000 708.740292182792 -1921.28244151605 2110.50756559263 189.225124076575 126.200500872566 0.160306457920893 5173500 696.133713228012 -1982.78366107887 2072.96732616534 90.1836650864698 224.961142432797 0.162161208267931 5174000 675.777219607632 -1985.69936964771 2012.34916423972 26.6497945920109 179.848661006486 0.164847423996459 5174500 688.772978440331 -2082.40095412966 2051.04831488707 -31.3526392425947 9.3040842897901 0.16963731909501 5175000 687.424485508673 -1983.92867785462 2047.03273320531 63.1040553506878 225.861582444795 0.177903224057495 5175500 714.979792831104 -2015.77424402453 2129.08773306586 113.313489041321 328.340329838384 0.180942115349444 5176000 714.101594344097 -2013.23756145602 2126.47260793276 113.235046476749 339.309844074454 0.18354409141603 5176500 680.224499630903 -2142.91921073511 2025.59240473126 -117.32680600385 205.06274213605 0.184307734970519 5177000 708.525650386179 -1979.24543278243 2109.86839897456 130.622966192125 142.231499924564 0.182316088410509 5177500 710.80566978366 -2015.31319466625 2116.65790740403 101.344712737772 -5.01814728285078 0.181672335841482 5178000 706.954331478985 -2039.71869217102 2105.18927958743 65.4705874164038 48.1942132857671 0.1811646632482 5178500 696.980702342357 -1995.57431969652 2075.48951511596 79.9151954194372 17.2487523051478 0.178087615608986 5179000 713.030550581966 -1925.59335485015 2123.28322250063 197.689867650477 172.499945255475 0.174152398045594 5179500 734.918933895812 -1942.80834525819 2188.46309034783 245.654745089638 149.408853551908 0.171206998066389 SHAKE stats (type/ave/delta/count) on step 5180000 Bond: 1 0.9572 6.09312e-08 1000 Angle: 1 104.52 7.39695e-06 500 5180000 708.524094048862 -1901.45644382641 2109.86376446779 208.407320641379 204.203017297519 0.169596675936745 5180500 711.691462595855 -1906.73345400676 2119.29564714072 212.562193133957 305.337807259322 0.170815769047837 5181000 707.510325618822 -1901.05444048953 2106.84493519427 205.790494704748 211.811914480246 0.171658619976453 5181500 701.156997225243 -1993.34259494079 2087.92580813287 94.5832131920797 144.479167568742 0.173135928291658 5182000 717.453518398243 -1968.31696635109 2136.45406539129 168.137099040207 448.41518775591 0.174346200848341 5182500 720.192413806347 -2032.3287035126 2144.61002822271 112.281324710111 187.234723220283 0.175061301706371 5183000 687.376217717838 -2024.33365294778 2046.88899996642 22.5553470186344 381.022559837751 0.175779046018498 5183500 685.011258136184 -2089.1340150972 2039.84655417287 -49.2874609243283 143.052017953228 0.173827910017844 5184000 693.583272787072 -2110.2484627289 2065.37255004556 -44.8759126833424 133.449923114393 0.172991544088515 5184500 702.980666295019 -2151.31099207884 2093.35638321284 -57.9546088659995 98.4064817712114 0.169096704078395 5185000 691.813828893995 -2089.77895111367 2060.1034482823 -29.6755028313678 204.68966389689 0.164833053561937 5185500 691.221366278685 -2069.59520380968 2058.33919578286 -11.2560080268249 190.814635034781 0.1620197272376 5186000 697.801236409845 -2062.67241103145 2077.9329254545 15.2605144230465 84.8965154299728 0.158241908789863 5186500 705.100551053588 -2044.60556182302 2099.66903803223 55.0634762092086 181.732874389607 0.157377950435022 5187000 697.627026683727 -2105.61725177681 2077.41415863818 -28.2030931386257 189.057804903424 0.160421014197973 5187500 686.464493470688 -2029.48617206357 2044.17404084448 14.6878687809133 251.572406950806 0.166226410571186 5188000 703.733021936074 -2012.53505553998 2095.59676983961 83.0617142996362 253.649582648756 0.171064925340295 5188500 728.587695796546 -1992.59914145805 2169.60974441075 177.010602952702 224.710054255238 0.173558182524645 5189000 721.308037394692 -2042.78624220348 2147.93216476486 105.14592256138 226.831591013928 0.174801222002485 5189500 723.445951037652 -2109.25699356196 2154.29850652336 45.0415129613948 118.763743568441 0.178691834641099 SHAKE stats (type/ave/delta/count) on step 5190000 Bond: 1 0.957173 4.27254e-07 1000 Angle: 1 104.52 3.19209e-05 500 5190000 707.205157208805 -2158.20825009143 2105.93619577982 -52.272054311617 265.445261407575 0.185651425865248 5190500 697.162417030475 -2206.43116694102 2076.03063042757 -130.400536513451 316.62967902427 0.19271157248443 5191000 712.073862205252 -2203.52508126034 2120.43436787893 -83.0907133814135 104.347856708861 0.194892033679117 5191500 709.727645014571 -2064.50759069556 2113.44773372524 48.9401430296821 167.922822462944 0.194073150459468 5192000 696.885242033916 -1997.6914726786 2075.20525061823 77.5137779396282 189.850521265087 0.192490046108168 5192500 703.559999906364 -2080.09012813299 2095.08153978039 14.991411647396 231.684118099561 0.193274039091209 5193000 696.476666602266 -2003.42308001728 2073.98858275113 70.5655027338539 44.1702279871005 0.191609177016876 5193500 679.441414204685 -2070.41472273965 2023.26051005169 -47.1542126879558 1.19989696884746 0.191051879680839 5194000 700.627084442949 -2135.07530888752 2086.34781835513 -48.7274905323907 182.618504384329 0.192048141246717 5194500 736.046659931952 -2134.85514149658 2191.8212659129 56.9661244163244 258.070966468539 0.193035410198443 5195000 714.746331779571 -2060.21400782239 2128.39252592021 68.1785180978218 192.780208827629 0.192780958107403 5195500 681.010034303436 -2201.91862429658 2027.93159284813 -173.987031448456 21.6013420413368 0.19417580365406 5196000 703.597078432002 -2223.77830662084 2095.19195329821 -128.586353322628 247.285952690419 0.197896059446816 5196500 701.979891830633 -2169.24824180842 2090.3762477502 -78.87199405822 348.947383216704 0.198773347508048 5197000 715.717753975343 -2212.02332702759 2131.28525533912 -80.738071688475 235.637653833735 0.197534676110931 5197500 713.226419477186 -2123.7428340218 2123.86648662401 0.123652602206676 251.751331420652 0.193896009861324 5198000 704.921408269892 -2139.12541577524 2099.13558141281 -39.9898343624263 305.29430352692 0.187838051239126 5198500 707.30032915536 -2055.36395200605 2106.21960158509 50.8556495790381 129.274555987559 0.178552888123919 5199000 700.688144373571 -2006.32418625509 2086.52964440193 80.205458146841 264.973079419102 0.174930765865114 5199500 720.864187330594 -2016.32581714074 2146.61045506584 130.2846379251 385.878726354545 0.174704119099727 SHAKE stats (type/ave/delta/count) on step 5200000 Bond: 1 0.957202 4.01412e-07 1000 Angle: 1 104.52 4.50382e-05 500 5200000 708.664185283053 -2017.24156828912 2110.28093224122 93.0393639521044 215.335853716793 0.174334374912612 5200000 708.66419 -2017.2416 2110.2809 93.039364 215.33585 0.17433437 15.346183 14.669073 15.256953 5200500 693.275232178655 -1940.86779080661 2064.45525771472 123.587466908113 145.283811239064 0.172991522287805 5201000 678.944011932453 -2028.99066007063 2021.77933102142 -7.21132904921205 248.261583488808 0.172385036176679 5201500 697.986177924227 -1970.51911459315 2078.48364970371 107.964535110554 137.534074418296 0.171243349235638 5202000 711.973834342681 -2071.38386419336 2120.13650198495 48.752637791591 237.632833117383 0.171650905356925 5202500 686.990140960164 -2003.57236650528 2045.73932930855 42.1669628032698 63.7349407742306 0.16980009473244 5203000 666.247572341138 -1952.85035898518 1983.97150196314 31.121142977968 113.374402172188 0.16681491681126 5203500 691.843558623055 -1945.17779780726 2060.1919783388 115.014180531539 108.073862757283 0.163208629199639 5204000 715.681533664726 -1911.7063421567 2131.17739743908 219.471055282381 127.071303057079 0.162298763720578 5204500 700.826450309788 -1983.60162788178 2086.94149586285 103.339867981075 368.58297121166 0.162473690265753 5205000 698.237449922285 -1900.41278386188 2079.2318948067 178.819110944823 163.426547244796 0.158141162708512 5205500 740.320038044099 -1958.49417231783 2204.54665620861 246.052483890788 291.786503549605 0.15412578247641 5206000 710.550126663877 -1864.03317065943 2115.89694362987 251.863772970438 177.711549795341 0.149253291057274 5206500 688.095121161282 -1954.40454807941 2049.029771661 94.6252235815955 121.501478733069 0.149104196721057 5207000 701.673103014711 -2079.48041212246 2089.46268304366 9.98227092119623 135.165169867821 0.150575452440943 5207500 703.473871937237 -2053.97256082128 2094.82506539555 40.8525045742704 101.560970841465 0.155702591679547 5208000 713.60106155198 -2094.66614287989 2124.98210674884 30.315963868954 200.557704689737 0.164682972906669 5208500 707.728117861632 -2067.24184581297 2107.49348330315 40.2516374901793 98.3267506192632 0.170401830066858 5209000 706.220694370721 -2115.83219506961 2103.00463355493 -12.8275615146863 38.8913949823455 0.174850555404664 5209500 701.953279986034 -2153.42775568282 2090.29700222122 -63.1307534615958 90.5631371901642 0.177009513633306 SHAKE stats (type/ave/delta/count) on step 5210000 Bond: 1 0.957183 6.96967e-08 1000 Angle: 1 104.52 6.61165e-06 500 5210000 675.926334098776 -2109.41239791652 2012.79320173155 -96.619196184975 95.2949300313697 0.180753129842568 5210500 683.086457504226 -2068.24597334369 2034.11482656995 -34.1311467737448 101.730828539534 0.188633496096667 5211000 737.677301952499 -2248.80373764601 2196.67703940158 -52.1266982444299 366.54955128786 0.195163572636997 5211500 743.648235329996 -2200.5929233623 2214.45745940288 13.8645360405781 404.596732654921 0.195822813937622 5212000 706.595364060675 -2077.66713773315 2104.12033591299 26.4531981798418 113.622616569116 0.195281380674599 5212500 693.452009169713 -2091.06218789474 2064.98166940765 -26.0805184870956 215.121480536308 0.196706257441307 5213000 698.673607981231 -2050.02315643013 2080.53069902787 30.5075425977457 113.658406301159 0.198675144469092 5213500 702.747311111103 -2057.16474053291 2092.66149132288 35.496750789976 145.55674846481 0.202419478022799 5214000 698.25077400472 -2186.61422787268 2079.27157164898 -107.342656223701 228.891822836684 0.20816592638168 5214500 706.494290896589 -2181.42027876182 2103.8193572896 -77.6009214722162 180.699408434328 0.217668156824201 5215000 713.719696309535 -2419.57369157489 2125.33538079877 -294.238310776119 137.287726278736 0.224756309540469 5215500 682.888664208648 -2354.54078214101 2033.52583191091 -321.014950230102 258.719662149694 0.224438741175229 5216000 733.623531922347 -2227.04263305545 2184.60560447376 -42.4370285816913 -11.4795401417811 0.221932148987642 5216500 719.337159715567 -2359.56833730997 2142.0632275836 -217.505109726376 295.571982874641 0.22146396549817 5217000 714.133993369553 -2405.80017972169 2126.56908669811 -279.231093023572 90.2803423724615 0.219521423711783 5217500 714.503120844793 -2433.10248535092 2127.66828528715 -305.434200063762 259.342306138255 0.216525123910754 5218000 693.027497482316 -2317.18298221801 2063.71754609222 -253.465436125792 69.2440360074583 0.210934129628067 5218500 733.59059883318 -2170.49459013945 2184.50753535787 14.0129452184265 180.236920568102 0.209496515630301 5219000 706.465486463821 -2451.9350560024 2103.73358260747 -348.201473394928 311.638540613941 0.209217642826541 5219500 706.364728651855 -2271.96056617523 2103.43354304884 -168.527023126388 43.1226703024871 0.206339587489279 SHAKE stats (type/ave/delta/count) on step 5220000 Bond: 1 0.957204 1.1679e-07 1000 Angle: 1 104.52 1.51589e-05 500 5220000 734.334111346748 -2373.64883368248 2186.72158866104 -186.927245021432 180.262475074372 0.205235106770188 5220500 709.38116673681 -2412.80460313878 2112.41598057872 -300.38862256006 197.140940572543 0.206350793028786 5221000 707.407213745867 -2369.21646394271 2106.537885644 -262.678578298706 498.321196331475 0.208026775932278 5221500 714.667107029574 -2354.96913062257 2128.15660814314 -226.812522479432 156.384000324174 0.204220297596979 5222000 713.083713028694 -2296.1067095136 2123.44153118896 -172.665178324642 309.03802867719 0.200951070173532 5222500 720.977216794774 -2276.3721477842 2146.94703750925 -129.425110274955 12.6566349772507 0.193763808403269 5223000 708.306312323994 -2253.67179340761 2109.21524767955 -144.456545728061 161.318153392117 0.18759140132833 5223500 689.286014511352 -2227.74472168484 2052.5760487005 -175.16867298434 66.0008917614132 0.183482678786018 5224000 694.593928656103 -2027.65481243525 2068.38211064389 40.7272982086392 162.865482213808 0.18008412104524 5224500 702.506297162802 -2115.75295233229 2091.94379294039 -23.8091593918939 261.60647675583 0.179256600297827 5225000 718.233649590123 -2145.64344969474 2138.77716286547 -6.86628682927085 247.722035928989 0.178054690659824 5225500 742.703872460101 -2173.96269764291 2211.64530803579 37.6826103928788 262.471295039458 0.176891345891582 5226000 732.974163038554 -2251.46248009883 2182.67189482409 -68.7905852747454 108.138038692793 0.173970435217269 5226500 735.403630062851 -2209.89986439481 2189.90643276653 -19.993431628277 8.87367645513372 0.171066785157836 5227000 743.715477636075 -2182.38547172691 2214.65769550808 32.2722237811699 253.522309582075 0.171082908860989 5227500 694.290175791258 -2118.72678632069 2067.47758648123 -51.2491998394548 281.374162331824 0.173004592882499 5228000 698.452286818767 -2008.28748598789 2079.87164239887 71.5841564109824 91.1963930264941 0.170210803958545 5228500 664.899933347403 -2051.17678640946 1979.9584631627 -71.2183232467567 175.238409728232 0.168565152745255 5229000 747.553629681221 -1992.67311776417 2226.08705689549 233.413939131324 167.965534691736 0.168467201477413 5229500 736.700842376872 -2082.640654629 2193.76930952565 111.128654896645 -2.50008012017139 0.168931753292626 SHAKE stats (type/ave/delta/count) on step 5230000 Bond: 1 0.957192 7.47226e-08 1000 Angle: 1 104.52 6.25115e-06 500 5230000 718.356406464707 -2097.03612726685 2139.14271187601 42.1065846091651 183.312312389281 0.170498399616463 5230500 724.896174471959 -2161.57622002751 2158.6170242705 -2.95919575700918 240.99603837672 0.174398817652589 5231000 731.213184241611 -2176.01721547907 2177.42800067161 1.41078519254415 279.718608822391 0.177485563007715 5231500 714.959420048255 -2071.36761637561 2129.02706639739 57.6594500217789 106.262340485041 0.178297697403942 5232000 685.423541577187 -2155.57017668476 2041.07426385863 -114.495912826133 171.196570808507 0.180148422025255 5232500 688.463314848463 -2096.13533460294 2050.12618958866 -46.0091450142786 199.193300273634 0.182224755615371 5233000 684.697205683473 -2089.4594280794 2038.91135959631 -50.5480684830914 143.346572203489 0.1832298562511 5233500 707.489527318066 -2091.0896796147 2106.78300140614 15.6933217914407 250.024181994402 0.183935578622916 5234000 701.550034132435 -2128.51501141143 2089.09620492748 -39.4188064839445 225.538023701858 0.186063981161673 5234500 735.503185358332 -2103.94089576956 2190.20289143641 86.26199566685 344.340238606589 0.189428531925987 5235000 713.539736872627 -2123.01100983478 2124.79949232554 1.78848249075963 187.289807227312 0.192600125223834 5235500 752.674962736778 -2164.54128501899 2241.33751221585 76.7962271968654 405.609636848069 0.199249314568224 5236000 704.964409971864 -2195.07615421434 2099.26363313832 -95.8125210760277 254.765934072094 0.203388103558195 5236500 705.070523360003 -2199.96182113475 2099.57962068827 -100.382200446483 236.39053022601 0.208841553117332 5237000 721.312173120977 -2209.98463200767 2147.94448025152 -62.0401517561477 136.61949101158 0.212770922804099 5237500 711.274418311439 -2330.26477717623 2118.05376047623 -212.211016699998 70.0780053678187 0.217240867491833 5238000 694.345961791262 -2255.41182487991 2067.64370766323 -187.768117216681 129.443872005741 0.217562644204163 5238500 697.24527808322 -2297.37053611397 2076.27737649328 -221.093159620685 214.237806942837 0.220453629359798 5239000 689.547984704719 -2281.33298234991 2053.35615120231 -227.9768311476 178.366795393532 0.228361025167699 5239500 687.508271211404 -2359.10907827772 2047.28223272079 -311.826845556924 111.503776514146 0.237204060086579 SHAKE stats (type/ave/delta/count) on step 5240000 Bond: 1 0.957189 3.07039e-07 1000 Angle: 1 104.52 2.77558e-05 500 5240000 731.418074780995 -2424.19440961233 2178.03812971078 -246.15627990155 -3.60052462459379 0.242577785008808 5240500 676.659845834018 -2392.19309259005 2014.9774744246 -377.215618165448 164.479651796373 0.245763781541977 5241000 699.594893391624 -2402.95014123181 2083.27412966128 -319.676011570532 113.624126158437 0.247720725744783 5241500 692.612397437044 -2386.25399333487 2062.4814490399 -323.772544294967 147.736071294554 0.247602828136488 5242000 679.719230197892 -2297.90145072441 2024.08779863959 -273.813652084826 211.8580996233 0.244155055900433 5242500 705.544687515317 -2298.67917913121 2100.9916005745 -197.687578556711 77.4654593395837 0.241436298270069 5243000 716.232997499296 -2343.8852016407 2132.81956257044 -211.065639070266 211.915586705529 0.237813790802811 5243500 710.067476279709 -2352.4227874725 2114.45969320322 -237.963094269276 -114.162821171533 0.230233896633619 5244000 718.145971950312 -2290.26680014657 2138.51607382595 -151.75072632062 89.0286160149977 0.226558433531294 5244500 722.32701402017 -2245.72480731842 2150.96650315504 -94.7583041633802 34.2692895269227 0.218508275054722 5245000 713.572722813802 -2258.30155741889 2124.89771882568 -133.403838593214 226.456088858667 0.213280678222324 5245500 714.5940638334 -2315.23909891341 2127.93909797779 -187.30000093562 357.83587133717 0.212345581344183 5246000 732.706349576045 -2305.20273786996 2181.87439206457 -123.328345805383 161.233031429868 0.212191993908621 5246500 695.226765936719 -2381.0060089839 2070.26659200224 -310.739416981659 173.048019182011 0.213338051068585 5247000 702.711448372017 -2258.28145336036 2092.55469820981 -165.726755150552 166.51035476819 0.214551788162422 5247500 687.432192182559 -2208.0954296663 2047.05568236415 -161.039747302153 180.969594691119 0.217406084179407 5248000 692.253743483808 -2253.0937747131 2061.41343881093 -191.680335902165 97.6760039708934 0.219075441713691 5248500 687.579554983321 -2254.33809304536 2047.49450362114 -206.843589424222 51.0529779849868 0.221906576605922 5249000 728.287730825321 -2318.28793748152 2168.71649994847 -149.571437533049 410.457087761503 0.225484432072585 5249500 714.873574382114 -2272.14339772296 2128.77143266263 -143.371965060329 178.312576668752 0.221861526540172 SHAKE stats (type/ave/delta/count) on step 5250000 Bond: 1 0.957217 8.39005e-08 1000 Angle: 1 104.52 9.95249e-06 500 5250000 701.544484023327 -2176.53330471389 2089.0796776503 -87.4536270635931 132.061203321232 0.217726514406178 5250500 699.114856787434 -2261.3971726278 2081.84466262508 -179.552510002719 210.452733906538 0.215027567023792 5251000 689.688539641296 -2189.25774908291 2053.77469980227 -135.483049280647 172.307779620996 0.212910155745985 5251500 694.509425586041 -2195.77733435381 2068.13047493099 -127.646859422823 128.073848622375 0.210966072667062 5252000 672.626621137716 -2174.32427163124 2002.96721999266 -171.357051638575 106.03065610937 0.208982440163293 5252500 685.777387228781 -2150.06481574383 2042.12795578638 -107.936859957449 267.429098737873 0.207601722666802 5253000 673.879202565054 -2089.34036391931 2006.69719359241 -82.643170326905 183.438306749191 0.204503951001761 5253500 703.477866098454 -2204.80153951939 2094.83695932561 -109.964580193788 151.496990207848 0.201660867087036 5254000 716.059795354741 -2002.32970528295 2132.30379615996 129.97409087701 241.452859390765 0.197757365138504 5254500 748.835594733372 -2224.83061775787 2229.90452991238 5.07391215451253 134.343356395911 0.194696123945252 5255000 676.912680231224 -2172.90544456783 2015.73037208546 -157.175072482369 294.839845427391 0.192828204503531 5255500 689.636469157855 -2149.33200793835 2053.61964279414 -95.7123651442112 23.3711092253592 0.190372561893586 5256000 695.103189182612 -2161.89915270241 2069.89860153048 -92.0005511719328 164.020353264114 0.186624800636759 5256500 658.587774856005 -2058.39162458677 1961.16193303982 -97.2296915469531 87.0249450306 0.182678145119601 5257000 689.626727563777 -2001.39241006473 2053.59063399045 52.198223925719 37.1344755374232 0.183637387157883 5257500 692.653027417055 -2113.21989285045 2062.60243818239 -50.6174546680572 106.60604003339 0.186584848703857 5258000 677.04814775686 -2026.67479584445 2016.13377124437 -10.5410246000815 139.506987526022 0.188820437452051 5258500 683.767802849384 -2158.09338434794 2036.14375666126 -121.949627686674 37.5162677280085 0.192929283134802 5259000 694.582648004352 -2181.88312787727 2068.34851878926 -113.534609088012 267.693123364939 0.200348452831114 5259500 699.130683993255 -2068.79890109099 2081.89179334136 13.0928922503708 90.1185486665936 0.20888195686744 SHAKE stats (type/ave/delta/count) on step 5260000 Bond: 1 0.95719 2.1797e-07 1000 Angle: 1 104.52 2.64506e-05 500 5260000 718.787669092712 -2193.27291526136 2140.42693833978 -52.8459769215774 250.535346766056 0.217546471926087 5260500 705.755280729047 -2274.68324172115 2101.61871120408 -173.064530517071 225.342741736567 0.22048678135082 5261000 712.741960452586 -2265.66313204235 2122.423850375 -143.239281667358 153.066350640681 0.22085561012051 5261500 694.285142340539 -2177.1219135038 2067.46259772451 -109.659315779292 150.129059531802 0.218749004287744 5262000 714.316540396357 -2245.92526368458 2127.1126805722 -118.812583112387 68.6799649401102 0.216397124778785 5262500 688.818038562952 -2233.33848813846 2051.18249623777 -182.15599190069 150.882844477475 0.214331265476076 5263000 700.026918045003 -2264.94516630557 2084.56062530649 -180.38454099908 244.66217441858 0.214366372120476 5263500 692.807587376062 -2174.59639838328 2063.06269134765 -111.533707035626 81.5876885451738 0.210987268536084 5264000 673.213529430321 -2173.12984691004 2004.71493266755 -168.414914242494 228.033857408135 0.206468031160776 5264500 712.784971069329 -2137.80910746811 2122.55192864716 -15.2571788209443 214.270106358143 0.2027625733362 5265000 710.515468966829 -2153.33686057138 2115.79373892621 -37.5431216451675 75.3706134075507 0.199263947070949 5265500 734.759787642643 -2136.00141818665 2187.98917998171 51.9877617950642 193.352247545789 0.196010134262915 5266000 695.996576902924 -2121.94217065451 2072.55895760663 -49.3832130478763 208.136621192484 0.190707504792348 5266500 727.070420446002 -2007.5066982667 2165.09155750684 157.584859240147 182.14643742669 0.184507351653139 5267000 727.264285334709 -2035.45962295381 2165.66885404104 130.209231087228 245.207229809891 0.180775761618233 5267500 703.297650062131 -1966.56082874006 2094.30030674314 127.739478003075 120.128312028831 0.176885271448055 5268000 704.233614663559 -1929.03492714753 2097.08744950083 168.0525223533 154.460211700124 0.176162436786947 5268500 690.92863498747 -2067.63059427837 2057.46749198443 -10.1631022939382 -1.37968819835242 0.17785089324711 5269000 715.418402887278 -2020.14869911419 2130.39383891607 110.24513980188 50.0068726373904 0.178967655225857 5269500 724.530270675207 -2071.83760565327 2157.52742524552 85.6898195922481 -18.9939857621148 0.181873670132328 SHAKE stats (type/ave/delta/count) on step 5270000 Bond: 1 0.957193 4.74926e-07 1000 Angle: 1 104.52 5.6143e-05 500 5270000 715.078944416109 -2138.97344988222 2129.38298955487 -9.59046032735114 252.98536598723 0.186617346999433 5270500 733.089514633263 -2068.23169917511 2183.01539217568 114.783693000569 342.127197837094 0.187824662124347 5271000 722.88776553025 -2100.81097619183 2152.6363253981 51.8253492062677 56.8649722658693 0.189396098688519 5271500 732.909222984566 -2178.81653303138 2182.47851443247 3.66198140109555 149.047544562285 0.196418029457299 5272000 682.268008555286 -2193.65094197742 2031.67762535839 -161.973316619029 112.742985096003 0.206777736999764 5272500 712.432715328896 -2207.86558763134 2121.50297120336 -86.3626164279804 9.35288019674884 0.213327497826691 5273000 688.961670714122 -2281.95424121523 2051.61020825732 -230.344032957914 204.893962550113 0.218695662398738 5273500 703.793841558482 -2307.79763416697 2095.77788028959 -212.019753877385 108.810242855145 0.222360171183691 5274000 687.684383319098 -2295.72976957364 2047.8066645046 -247.923105069046 208.594145734079 0.224532392115799 5274500 684.867919091629 -2257.9330287648 2039.41971497476 -218.51331379004 158.171584498733 0.226913459532529 5275000 714.533997667538 -2426.89167547395 2127.76023119276 -299.131444281196 -56.0055075227465 0.232315763189467 5275500 694.371956881145 -2357.13740332075 2067.72111660198 -289.416286718771 297.013009785086 0.239073707485441 5276000 704.827491172852 -2378.94563768322 2098.85591233512 -280.089725348107 369.374960769084 0.243838283548673 5276500 718.141683009643 -2438.36924584385 2138.50330209302 -299.865943750827 163.980305016701 0.244350639855803 5277000 723.140989434381 -2387.26498979505 2153.39038294407 -233.874606850973 78.3974998744486 0.244684232367785 5277500 703.260402168831 -2572.13009887574 2094.18938887734 -477.940709998401 225.331872715167 0.250142694297754 5278000 699.920901073335 -2509.10919757437 2084.24492486833 -424.864272706041 272.59616381401 0.257873952656473 5278500 708.959620965117 -2591.82126113404 2111.16068925379 -480.660571880249 166.34303933137 0.267213103651986 5279000 724.789328550294 -2612.6634279838 2158.29885536079 -454.364572623009 238.410288354073 0.277987773972742 5279500 716.241689731126 -2611.97920338331 2132.84544655254 -479.133756830771 99.9822256462244 0.281782431101809 SHAKE stats (type/ave/delta/count) on step 5280000 Bond: 1 0.957188 1.7036e-07 1000 Angle: 1 104.52 2.33996e-05 500 5280000 711.541436645893 -2549.09546143375 2118.84889548017 -430.246565953581 109.354923231713 0.286990607064633 5280500 707.940160395749 -2634.73399344974 2108.12490976135 -526.609083688383 154.488893075009 0.291142135128051 5281000 728.758282184056 -2644.76816394384 2170.11772154342 -474.650442400422 180.26327386213 0.292210717565446 5281500 740.67561648235 -2650.33071488503 2205.60550807913 -444.725206805896 25.2140591723841 0.291002003551434 5282000 698.388845662251 -2509.22344410646 2079.68272546798 -429.540718638485 207.43659467782 0.296761769087783 5282500 706.13337908692 -2595.5067806232 2102.74462354973 -492.762157073476 345.885466616913 0.304488096768572 5283000 694.69718717243 -2652.38028768249 2068.68959687308 -583.690690809412 294.17389968241 0.305354585678903 5283500 708.875898365419 -2634.0862820821 2110.91137764837 -523.174904433728 246.924873232186 0.304822863306125 5284000 712.634797185877 -2663.29946971857 2122.10473646594 -541.194733252629 192.933379936051 0.307307444770791 5284500 703.276331455096 -2815.7462288874 2094.23682357175 -721.509405315649 429.316111157776 0.317882282535713 5285000 709.17771442862 -2797.39108693033 2111.81013434646 -685.580952583873 401.312975474138 0.323282158781247 5285500 720.080401673573 -2824.00035613234 2144.27647521851 -679.723880913832 88.3685095128889 0.324904840768177 5286000 736.899645018806 -2901.08656630006 2194.36130984578 -706.725256454282 431.65602390764 0.329229339356091 5286500 701.331254042792 -2793.37076620449 2088.44471517943 -704.926051025063 29.6909688189954 0.328055098243331 5287000 690.55664362594 -2772.40575250285 2056.35976523105 -716.045987271793 -146.501027873482 0.329398441304086 5287500 671.475009312389 -2731.39809995297 1999.53791662613 -731.860183326844 357.089448965034 0.336889192575227 5288000 676.76568327751 -2811.80770593149 2015.29264025851 -796.51506567298 -130.334579037479 0.336264389580453 5288500 709.641986994971 -2751.24069337158 2113.19265876984 -638.048034601741 -270.675216043903 0.336878384460495 5289000 690.491765462744 -2774.49108612109 2056.16656913966 -718.324516981432 -134.182481077329 0.340476325417286 5289500 680.760502053773 -2821.2220870866 2027.18852841877 -794.033558667835 -50.796752643302 0.344098729860552 SHAKE stats (type/ave/delta/count) on step 5290000 Bond: 1 0.95719 8.23028e-08 1000 Angle: 1 104.52 1.06295e-05 500 5290000 707.715954819235 -2802.53699722494 2107.45726383985 -695.079733385088 12.1355339709928 0.348633134555454 5290500 726.345419653496 -2903.99341899226 2162.93262894793 -741.060790044322 227.905098839522 0.357802520950799 5291000 712.051554112676 -2882.08762552773 2120.36793818857 -761.719687339158 138.641050826621 0.361081337389506 5291500 710.355046623057 -2841.11135600586 2115.31602858018 -725.795327425675 -6.92349762657997 0.35103180428188 5292000 717.400054262491 -2898.82485341205 2136.29485832456 -762.529995087488 126.810475429517 0.344120910291843 5292500 688.297493683875 -2938.15434537297 2049.63240247614 -888.521942896825 -2.99876105474598 0.342307713676217 5293000 685.574483867049 -2848.84739891907 2041.52374422293 -807.323654696141 -108.115097309405 0.336844576496647 5293500 715.585328886684 -2623.87223835778 2130.890916038 -492.981322319773 330.299701421083 0.328657112621536 5294000 702.578340494172 -2571.67698044257 2092.15832567909 -479.518654763478 254.970945179963 0.323129479827936 5294500 715.127280792408 -2726.27990700511 2129.52692702957 -596.752979975546 315.57682313968 0.325161562359426 5295000 708.730200083379 -2664.7303815061 2110.4775130439 -554.252868462194 157.54577009776 0.323136747968095 5295500 708.720634720943 -2729.15556365579 2110.44902902795 -618.706534627842 166.941470295865 0.321107210563095 5296000 664.851531915652 -2734.43256980718 1979.81433196398 -754.618237843204 84.8554593462999 0.318853559397942 5296500 707.098961194523 -2702.26670833551 2105.61996218332 -596.646746152192 55.7794888548452 0.315946895505731 5297000 747.853417715785 -2623.04572071257 2226.97977447061 -396.065946241959 321.86375598683 0.31671745937085 5297500 719.699927653963 -2701.1568343122 2143.14348855787 -558.013345754329 319.964502926842 0.326621867738668 5298000 728.041189184133 -2746.06643108608 2167.98234104048 -578.084090045602 615.457830680146 0.340571985284095 5298500 711.965818451947 -2831.2437660579 2120.11263203114 -711.131134026762 -251.40586054333 0.345370242833247 5299000 710.696078771942 -2812.27980497322 2116.3315640849 -695.948240888318 -44.9870240505217 0.35167852373441 5299500 728.647364028131 -2817.06344463983 2169.78742621546 -647.276018424373 505.707522191238 0.364664327110134 SHAKE stats (type/ave/delta/count) on step 5300000 Bond: 1 0.95719 2.2211e-07 1000 Angle: 1 104.52 2.47421e-05 500 5300000 726.465661099824 -2829.12602639718 2163.29068744266 -665.835338954514 124.596080815991 0.375370567505407 5300000 726.46566 -2829.126 2163.2907 -665.83534 124.59608 0.37537057 15.26809 14.743725 15.198989 5300500 685.296911193956 -2954.7809989149 2040.69718020078 -914.083818714114 386.583716297043 0.379474847246309 5301000 699.700050046609 -2938.95539870493 2083.58726822327 -855.368130481658 -217.365253409753 0.376062813321914 5301500 707.865974617252 -2943.46598976049 2107.90399718096 -835.561992579529 -298.714377161992 0.379402583293761 5302000 685.698368482354 -2973.43109277971 2041.89265145276 -931.538441326943 -76.5670502450627 0.385348211552538 5302500 697.849709766377 -3098.84847813987 2078.07727083294 -1020.77120730694 189.698546010111 0.398190392834471 5303000 699.090864752804 -3177.42042016313 2081.77321844283 -1095.6472017203 537.822980434896 0.394801513435194 5303500 733.020294674657 -3007.49335098092 2182.80926695896 -824.684084021962 180.811399563715 0.385182930607824 5304000 704.954883625935 -2980.16252007069 2099.23526530686 -880.927254763832 672.43876422839 0.379389947528436 5304500 691.208959868768 -2956.54412194426 2058.30225161264 -898.241870331616 99.4379896479519 0.370175131052962 5305000 691.652478300692 -2944.03043867807 2059.62297376768 -884.407464910386 231.481186018723 0.362241426664979 5305500 678.788148887421 -2957.43401247228 2021.3151974885 -936.118814983783 34.3086529253758 0.358535265532565 5306000 696.121207529799 -2945.36659727552 2072.93008633154 -872.436510943981 208.572707857775 0.363268962045973 5306500 711.112582702598 -2977.21350144057 2117.57184166816 -859.641659772415 28.1100436008059 0.368853693673047 5307000 693.933632583157 -2886.02132627787 2066.41586169084 -819.605464587026 -51.1750346155958 0.376727718840294 5307500 702.778035237946 -2985.96592340315 2092.75298252617 -893.212940876983 452.88714523481 0.387093946577121 5308000 721.065143402624 -2956.38867622668 2147.20886793307 -809.179808293603 226.302866345786 0.389240517106894 5308500 711.276382381558 -2910.6958465991 2118.05960914166 -792.636237457437 -117.204343580819 0.387003079599263 5309000 716.709468092662 -2980.55367051404 2134.23841063534 -846.315259878701 20.4398436252861 0.38639124200561 5309500 718.932915935661 -3126.38265581081 2140.85945863573 -985.523197175087 7.91595727117322 0.398647524273867 SHAKE stats (type/ave/delta/count) on step 5310000 Bond: 1 0.957179 3.78428e-07 1000 Angle: 1 104.52 3.13809e-05 500 5310000 718.268461445171 -3099.50338896336 2138.88082662533 -960.622562338027 -216.324348929831 0.409851375979585 5310500 675.315072372782 -3058.89320835557 2010.97296869062 -1047.92023966495 478.951031985898 0.420929941400818 5311000 701.045606208487 -3114.09317740009 2087.59410470611 -1026.49907269398 -41.8099053390706 0.423511761802569 5311500 709.443928992426 -3002.73217366487 2112.60287585866 -890.129297806209 375.066315835443 0.427656698515488 5312000 704.957280047967 -2891.17729197708 2099.24240144246 -791.934890534625 312.801740813577 0.418270464667983 5312500 720.763357204686 -3012.11310583849 2146.31020016864 -865.802905669851 -464.764114744383 0.402926173166651 5313000 724.58336287792 -3047.67791832181 2157.68552475917 -889.992393562639 157.556835540187 0.392180356297246 5313500 723.15292626846 -2948.31160946011 2153.42592879763 -794.885680662486 23.1303327235328 0.378426966321733 5314000 672.513047646484 -2699.90888437896 2002.62901752959 -697.279866849371 189.755579745355 0.362196168850097 5314500 662.839083935591 -2828.90840680074 1973.82160552507 -855.086801275669 -37.5060899888618 0.355076086927592 5315000 704.255794495231 -2852.11782294175 2097.15349725212 -754.964325689633 -194.677143837729 0.359212955124256 5315500 708.743624223066 -2821.0215207733 2110.51748783958 -710.504032933716 -237.155424652438 0.359604730695135 5316000 673.191147459724 -2912.99850116899 2004.64828298106 -908.350218187926 -224.041073472484 0.363250993401348 5316500 691.372213245191 -2853.89937371024 2058.78839229048 -795.110981419766 104.7765937777 0.370102125747396 5317000 693.22550829147 -2818.03272594447 2064.30718846954 -753.725537474927 157.721571790063 0.375189529646136 5317500 705.405658023398 -2879.6947592888 2100.57759448825 -779.117164800557 -322.201376671365 0.379731930416676 5318000 699.228722701431 -2847.75501377043 2082.18373587321 -765.571277897218 -36.4259801132571 0.386822667438901 5318500 718.575508050592 -3023.04547451766 2139.79515898498 -883.250315532681 -57.8028347374526 0.386213227787095 5319000 702.63501371165 -3002.1813439529 2092.32708884322 -909.85425510968 112.035658913709 0.381043255554072 5319500 732.521262061718 -2801.49590209661 2181.32323305246 -620.172669044151 313.824984102906 0.37175503321187 SHAKE stats (type/ave/delta/count) on step 5320000 Bond: 1 0.957192 1.20685e-07 1000 Angle: 1 104.52 1.16223e-05 500 5320000 705.124421303525 -2836.08801049231 2099.74011956046 -736.347890931847 116.05218160907 0.373084029468701 5320500 722.310078623574 -2877.84198960341 2150.91607243586 -726.925917167549 115.598008435907 0.373498136021312 5321000 703.120072240953 -2808.01304737741 2093.77151031487 -714.241537062545 326.441028770245 0.373000633401803 5321500 722.360245625196 -2952.03084497376 2151.06546120017 -800.965383773585 459.43815365341 0.379508636447079 5322000 694.798344629795 -2853.05022233784 2068.99082650746 -784.059395830374 -82.6968675233211 0.384972302847645 5322500 743.223291083051 -3003.79077452526 2213.19204799898 -790.59872652628 540.223057738217 0.404428079952575 5323000 718.054879288688 -2954.46349123632 2138.24481543462 -816.218675801697 -208.023139395239 0.416824709390466 5323500 712.561433628498 -3056.81862804003 2121.88627231963 -934.932355720395 215.292846499631 0.429480225406392 5324000 718.616502533277 -3023.48464752355 2139.91723355419 -883.567413969352 520.674976601685 0.429497445628154 5324500 703.47522822577 -3028.60863848049 2094.8291041912 -933.779534289299 268.169569634986 0.428302339294644 5325000 702.994263167029 -3053.97895975736 2093.39687237589 -960.582087381476 145.092113133629 0.426515223371069 5325500 713.201637275674 -3105.71059626386 2123.79268945972 -981.917906804144 135.563049347433 0.430130054877592 5326000 685.206962063366 -3183.34654593134 2040.4293270496 -1142.91721888174 -56.5078448503886 0.435569021107674 5326500 717.519715415247 -3216.65270508957 2136.65118880412 -1080.00151628544 -61.2064337766816 0.44335345922219 5327000 706.27435884702 -3165.8170015618 2103.16443720159 -1062.65256436021 636.559145037076 0.458636978520939 5327500 715.656475706025 -3125.43538262889 2131.10277911697 -994.332603511924 642.070530042283 0.460766865000919 5328000 726.139167741937 -3096.73472328251 2162.3184459749 -934.416277307608 -74.1144836482904 0.451994771054531 5328500 724.57384565444 -3138.48433371729 2157.65718409281 -980.827149624483 447.414098506833 0.448379560862471 5329000 734.033243887441 -3053.05903640737 2185.82565674337 -867.233379663994 539.877400267841 0.450406634132234 5329500 693.275653298103 -3173.04015401141 2064.45651173653 -1108.58364227488 296.509089621196 0.450724324061792 SHAKE stats (type/ave/delta/count) on step 5330000 Bond: 1 0.95722 2.94709e-07 1000 Angle: 1 104.52 3.59234e-05 500 5330000 693.51689454747 -3146.82851074582 2065.17488698278 -1081.65362376305 195.639532678562 0.439424500971711 5330500 705.281895962432 -3093.34731819204 2100.2090522043 -993.138265987737 653.745356263998 0.439407235128607 5331000 714.752412111246 -3111.78741121624 2128.41063210966 -983.37677910658 127.153990357787 0.435148071821552 5331500 696.738232275491 -2883.32258393351 2074.76748066103 -808.555103272481 19.1625789448353 0.420059239330389 5332000 714.976309798464 -3025.08262881407 2129.07736118942 -896.005267624658 -2.19756500712512 0.415115256334564 5332500 734.647056526266 -2987.4421699006 2187.65348596711 -799.788683933484 13.1190689642957 0.412615103254645 5333000 722.582248513215 -3059.94989480077 2151.72654789147 -908.223346909298 279.860930341418 0.415575069206355 5333500 725.261659182001 -3207.66870794513 2159.70537532681 -1047.96333261832 584.539911922176 0.433930601233685 5334000 694.494478527276 -3231.20985624134 2068.08596514235 -1163.12389109899 108.934863927339 0.450391901197636 5334500 662.502020709996 -3329.32841575197 1972.81788879619 -1356.51052695579 -768.577391967394 0.459167395014844 5335000 693.153874479155 -3192.11364168651 2064.09387520866 -1128.01976647785 20.0037101596608 0.477986865741519 5335500 686.408386802563 -3182.46512661844 2044.00696476758 -1138.45816185086 105.135155363728 0.488834628850996 5336000 701.639184983075 -3237.51554911841 2089.36168093729 -1148.15386818112 -128.526965278215 0.494751544514741 5336500 679.274831761475 -3157.36796834279 2022.76445598144 -1134.60351236135 22.9859652212864 0.497003786590886 5337000 706.695291334317 -3298.62774483066 2104.41790227031 -1194.20984256035 -259.125215267218 0.498304942233427 5337500 702.552057848745 -3254.68404984177 2092.08006044904 -1162.60398939273 -434.294636374821 0.4985952298321 5338000 706.593189731646 -3364.31329388137 2104.11386113243 -1260.19943274894 420.501304911468 0.521618412636298 5338500 703.407979583933 -3364.75509273444 2094.62884921919 -1270.12624351525 739.701715662954 0.53212349795952 5339000 709.204414497861 -3397.25792544781 2111.88964259335 -1285.36828285446 -101.547000528262 0.528877162974219 5339500 693.330496029948 -3337.63874185224 2064.61982402702 -1273.01891782523 330.817867445405 0.526390252158404 SHAKE stats (type/ave/delta/count) on step 5340000 Bond: 1 0.957208 8.45115e-07 1000 Angle: 1 104.52 6.00625e-05 500 5340000 709.473358705303 -3237.02993830523 2112.69051251819 -1124.33942578704 -2.99018637533526 0.519084504085478 5340500 704.365856548419 -3260.6338831789 2097.48124325231 -1163.15263992659 257.078245530657 0.509523662998994 5341000 702.361234303466 -3230.08143190514 2091.51182051623 -1138.5696113889 128.741509392068 0.48668996770919 5341500 713.074514061149 -3147.27088235045 2123.41413823443 -1023.85674411602 -280.515360294242 0.469832652736072 5342000 694.847322534813 -3075.37221388287 2069.13667434513 -1006.23553953774 350.816472328937 0.471834806725902 5342500 680.272609863981 -3196.12252940169 2025.73566879006 -1170.38686061163 278.940223179803 0.478819127050411 5343000 691.144176902239 -3238.97569197302 2058.10933900066 -1180.86635297236 44.6149968596315 0.487200612658054 5343500 695.942309005584 -3273.69760976842 2072.39735707515 -1201.30025269328 265.657381504413 0.489986048057411 5344000 725.656113339356 -3316.70912604062 2160.87999245041 -1155.82913359022 340.621145450844 0.492813879513342 5344500 742.552489089459 -3274.62546024456 2211.19451420824 -1063.43094603631 -20.3394498313439 0.486947225679198 5345000 731.291380925124 -3172.08822585729 2177.66085704225 -994.427368815041 67.2291895940534 0.467734726826504 5345500 699.905593899305 -3073.33600309712 2084.19934271792 -989.136660379197 608.225121238814 0.452316786739785 5346000 750.970803699655 -3065.97366704121 2236.26281760558 -829.710849435625 186.16340661644 0.441891045197505 5346500 706.786307651857 -3007.26178360618 2104.688933322 -902.572850284188 457.456316044419 0.439134507677365 5347000 719.88508198585 -3100.55589390171 2143.69484654127 -956.861047360446 -187.988096765951 0.439374357284711 5347500 740.377840002548 -3110.58543177332 2204.71878057061 -905.866651202706 408.268321021858 0.437139730381891 5348000 709.413707859406 -3038.04386225841 2112.51288248509 -925.530979773326 222.021576223548 0.424528717113836 5348500 725.069346919613 -3032.60935769015 2159.13270224867 -873.47665544148 184.396798849754 0.422555857652424 5349000 718.36782737367 -3025.18474564243 2139.17672139267 -886.008024249761 -175.861458419224 0.42293128765906 5349500 723.504851778114 -2993.21390114213 2154.47390287056 -838.739998271574 400.030088692081 0.434079270145096 SHAKE stats (type/ave/delta/count) on step 5350000 Bond: 1 0.957172 4.045e-07 1000 Angle: 1 104.52 4.47445e-05 500 5350000 687.136787492216 -3080.58438984802 2046.17601763963 -1034.40837220839 135.56553962525 0.452572280010128 5350500 691.650190082209 -3193.04301922906 2059.61615984378 -1133.42685938528 220.61667219558 0.469910243573988 5351000 723.672933498299 -3110.75944038286 2154.97442153163 -955.785018851229 350.035978574879 0.473699699054285 5351500 720.666018941865 -3236.60025090276 2146.02034344345 -1090.57990745932 187.846177954965 0.475557814031364 5352000 708.070436794894 -3172.8692604747 2108.512850632 -1064.3564098427 -415.4755581137 0.479671952819199 5352500 695.398078449173 -3201.61983842781 2070.77673141099 -1130.84310701682 -4.1339729813345 0.49260296258591 5353000 670.836818169724 -3247.13481900138 1997.63749238082 -1249.49732662056 -272.53108546306 0.507505551273266 5353500 698.766680732522 -3373.01767068957 2080.80785378811 -1292.20981690146 -143.419533668361 0.513230506709659 5354000 705.207801386602 -3270.32806538058 2099.98841120987 -1170.3396541707 114.612455805425 0.517061829400156 5354500 703.404594779668 -3379.38032293205 2094.61876985008 -1284.76155308198 -79.5331167564916 0.519160820522187 5355000 718.277146131519 -3237.14555392646 2138.90668813828 -1098.23886578819 649.56082863802 0.514093758511318 5355500 701.311020927054 -3151.54687642409 2088.38446441577 -1063.16241200833 86.7046540245159 0.507414257201527 5356000 705.039670212539 -3322.33746961713 2099.4877452836 -1222.84972433353 485.703721470309 0.512580005237183 5356500 734.574480565162 -3244.40635078102 2187.43736714802 -1056.968983633 439.687916382394 0.513120276029955 5357000 684.999840015894 -3260.45716488141 2039.8125529604 -1220.64461192101 -52.5318181156334 0.512643609387605 5357500 694.364023800626 -3317.52422875981 2067.69749324284 -1249.82673551697 372.032946588168 0.519789267108225 5358000 700.638688579005 -3216.75302883915 2086.38237349078 -1130.37065534837 -464.576364629106 0.505754104392919 5358500 710.804407330751 -3232.81314084292 2116.65414803484 -1116.15899280808 -198.928878702015 0.494924872037381 5359000 702.973224314145 -3257.71526134786 2093.33422226459 -1164.38103908327 -421.319645708895 0.492111448411747 5359500 695.625150945782 -3255.75637304798 2071.45291453098 -1184.303458517 -386.857380301358 0.499919357121754 SHAKE stats (type/ave/delta/count) on step 5360000 Bond: 1 0.957174 2.46421e-07 1000 Angle: 1 104.52 2.04648e-05 500 5360000 707.307527052946 -3301.74547672423 2106.24103569499 -1195.50444102924 303.20770338779 0.519159149482496 5360500 676.767626119454 -3369.16683380301 2015.29842571006 -1353.86840809296 263.950965075647 0.531630955301815 5361000 674.245817155906 -3363.79597948195 2007.78890924084 -1356.00707024111 502.91861444433 0.539166778743789 5361500 699.763729570167 -3482.28025744201 2083.77689497051 -1398.5033624715 -135.650139037106 0.542556244733189 5362000 689.396618892959 -3526.71082942611 2052.90540966212 -1473.80541976399 -146.580392248235 0.551792510502323 5362500 683.828225474928 -3505.24800785874 2036.32368492236 -1468.92432293638 358.834392005843 0.574759340780967 5363000 709.102417203815 -3535.04044816371 2111.58591206874 -1423.45453609496 117.655439577336 0.589081330990189 5363500 747.876229061627 -3603.39301003289 2227.04770276326 -1376.34530726963 -57.7119640959994 0.592767738423717 5364000 652.082824027771 -3608.07280682239 1941.79130025907 -1666.28150656332 -86.2342630906537 0.586658802283268 5364500 709.012795884388 -3382.78701272146 2111.31903508323 -1271.46797763823 34.9324330551359 0.567794196781648 5365000 717.563860561978 -3457.25555899494 2136.78264551286 -1320.47291348208 -17.1119992722765 0.544165273236373 5365500 711.514733260081 -3423.92978095422 2118.76937735709 -1305.16040359712 -277.115432428953 0.529516880143201 5366000 699.427724113106 -3357.99980417629 2082.77632809569 -1275.2234760806 81.2602469052683 0.525680131366745 5366500 691.838737195161 -3329.06693561519 2060.17762094983 -1268.88931466536 470.913412027131 0.524216849497334 5367000 704.413299972918 -3339.14397725171 2097.62252166903 -1241.52145558269 -214.588399024531 0.514568072794932 5367500 694.320162527569 -3262.82837416606 2067.56688186143 -1195.26149230463 330.305198940405 0.511827568777651 5368000 676.548151866422 -3307.5240153252 2014.64486886197 -1292.87914646324 -705.216971695527 0.508644464442847 5368500 695.794362292689 -3290.7673468659 2071.95679702753 -1218.81054983836 134.860730432296 0.515042452351237 5369000 677.409120445223 -3340.30195084036 2017.2086862706 -1323.09326456976 220.030645094304 0.524049592415776 5369500 707.041834321302 -3254.67917518268 2105.44984810986 -1149.22932707283 -891.547843232918 0.528926288814123 SHAKE stats (type/ave/delta/count) on step 5370000 Bond: 1 0.957173 2.72379e-07 1000 Angle: 1 104.52 2.80692e-05 500 5370000 697.38728220517 -3378.61526214393 2076.70024051982 -1301.91502162411 311.819176802712 0.544252724469818 5370500 717.896010876686 -3450.30009478558 2137.77173243206 -1312.52836235352 288.179610600456 0.554125752209141 5371000 726.546088634039 -3390.05492764823 2163.53018690575 -1226.52474074248 457.420040030752 0.550722330752635 5371500 720.255531071072 -3430.06264275708 2144.79798065916 -1285.26466209793 97.4159704811961 0.541182999489019 5372000 678.403497715909 -3395.56439384621 2020.16977198279 -1375.39462186342 108.285896906659 0.52216267477926 5372500 676.471250321649 -3324.30337128248 2014.41586919334 -1309.88750208913 155.542578161122 0.496308628807952 5373000 695.644660104371 -3317.45502923175 2071.51100947387 -1245.94401975788 -533.82370272329 0.48799269416362 5373500 716.208940005423 -3237.24358692138 2132.74792346174 -1104.49566345964 -623.394422833113 0.488787161923585 5374000 718.716754110166 -3138.12223369491 2140.21576563121 -997.906468063708 110.110888306137 0.486618666911207 5374500 691.518741101273 -3195.59938155317 2059.22472722478 -1136.37465432838 335.771069772034 0.482598392992847 5375000 697.952995922583 -3253.36046895221 2078.38483936897 -1174.97562958324 -11.9402366882632 0.475769453122059 5375500 718.190236962888 -3171.5318641164 2138.64788747471 -1032.88397664169 -18.4502695465933 0.46894513754334 5376000 686.662921571494 -3165.11254811066 2044.76492584509 -1120.34762226558 728.183846371236 0.469234946916038 5376500 716.250393026242 -3206.8820181587 2132.87136347922 -1074.01065467948 318.230362043706 0.460760309352624 5377000 689.742264609653 -3025.00203245951 2053.93468358396 -971.067348875554 -148.51903395906 0.44337926560657 5377500 707.726343324173 -2927.20817057354 2107.48819903361 -819.719971539926 405.385081330942 0.432532937626075 5378000 735.105890552834 -2989.1808781462 2189.01981534771 -800.161062798489 498.714414261115 0.424152316317824 5378500 736.900181935847 -2945.89903487486 2194.36290869304 -751.536126181823 667.953654086674 0.423744076406415 5379000 673.676846424948 -2981.91463105733 2006.09461156152 -975.820019495818 235.683512950067 0.426655381900209 5379500 673.503135177988 -3037.61238561176 2005.57732913101 -1032.03505648075 591.629468091705 0.438405375374206 SHAKE stats (type/ave/delta/count) on step 5380000 Bond: 1 0.957191 2.07676e-07 1000 Angle: 1 104.52 2.23583e-05 500 5380000 688.483702710477 -3059.93524889341 2050.1869011603 -1009.74834773311 14.6232938139526 0.446872146988904 5380500 702.08434161477 -3157.61006961547 2090.68728137151 -1066.92278824396 130.886348416559 0.462415368461711 5381000 751.676381048884 -3307.77613904512 2238.36390646716 -1069.41223257796 285.96896008445 0.483689729408237 5381500 734.76316399153 -3293.49978952824 2187.99923417215 -1105.50055535609 -339.139097323052 0.491797475114809 5382000 709.005769785665 -3258.90787155504 2111.29811256101 -1147.60975899403 -102.749194175526 0.495486794349384 5382500 721.03558540859 -3337.78290807889 2147.12084927417 -1190.66205880472 -393.602942613006 0.498252160725548 5383000 686.87671367104 -3286.40848503444 2045.40156221039 -1241.00692282405 683.479557153766 0.504573591089322 5383500 726.708953328531 -3279.18239434011 2164.01517015516 -1115.16722418495 854.265307072397 0.504010734993741 5384000 692.294453619153 -3143.66747744441 2061.53466664232 -1082.13281080209 516.407033625416 0.479549247996013 5384500 698.924912616619 -3095.74845750492 2081.27904131927 -1014.46941618566 49.5161298318223 0.459033152529097 5385000 686.717025254158 -3016.73613945096 2044.92603737331 -971.810102077644 365.286226240501 0.448085901573666 5385500 717.694423901293 -3029.93304831369 2137.17144084234 -892.761607471347 46.2263097100533 0.439726865236125 5386000 710.717932217625 -3092.02522679725 2116.39663991445 -975.6285868828 302.072429950028 0.433826643512047 5386500 714.234496229059 -3008.46699992309 2126.86836705185 -881.598632871239 376.240593537461 0.427426797322795 5387000 716.48162278564 -3008.27076440245 2133.5599262179 -874.710838184544 187.908837455647 0.425716120083568 5387500 715.662692755866 -3029.22077814698 2131.12129242977 -898.099485717208 -176.032054075556 0.424594270187161 5388000 678.322443782435 -3073.85283194507 2019.92840720967 -1053.9244247354 194.742422866911 0.428406135997685 5388500 694.97554009796 -3124.74267990165 2069.51848435375 -1055.2241955479 116.96741858121 0.442103079652627 5389000 708.894566388296 -3289.88909497747 2110.96696783274 -1178.92212714473 85.1807476754608 0.453587004038412 5389500 721.134612390921 -3341.40285220431 2147.41573471769 -1193.98711748661 7.59429741349805 0.460623350778192 SHAKE stats (type/ave/delta/count) on step 5390000 Bond: 1 0.957225 2.7772e-07 1000 Angle: 1 104.52 2.32231e-05 500 5390000 684.743312991907 -3230.33327945042 2039.04865928753 -1191.28462016289 -44.5935187073985 0.450620151382649 5390500 697.503803256379 -3153.08439072089 2077.04722031318 -1076.03717040771 -95.4665433482604 0.438863654839233 5391000 691.447529226444 -3082.51560684805 2059.01267042169 -1023.50293642636 570.874717145228 0.432935124246541 5391500 706.15983235294 -3116.33120352546 2102.82339685877 -1013.50780666669 -295.902456172113 0.424967535300793 5392000 682.33416533322 -2987.47613107291 2031.87462894614 -955.601502126767 -146.96165710333 0.417574205338458 5392500 696.344315300988 -2908.38546468628 2073.59446317624 -834.791001510039 85.4171365051788 0.410739461435418 5393000 689.84146906639 -2882.91255406057 2054.23009751596 -828.682456544615 -151.173312654766 0.404226025627737 5393500 719.777914351627 -2881.9727010108 2143.3757196265 -738.596981384295 264.99387767074 0.391160939176715 5394000 736.722143835334 -2776.52254810792 2193.83274163151 -582.68980647641 82.5604058638878 0.379679888446226 5394500 709.732431896821 -2781.06678149572 2113.46198824318 -667.604793252543 -138.223833910599 0.378062490764699 5395000 680.853499153334 -2776.96969453452 2027.46545790107 -749.50423663345 26.4851122484667 0.372817322228942 5395500 675.020996973233 -2795.52289343539 2010.09726236709 -785.425631068294 309.515705020421 0.365181724261152 5396000 722.760555740388 -2669.78041641068 2152.25751636624 -517.52290004444 295.12972444859 0.350604126572492 5396500 714.573584939235 -2633.87084149994 2127.87811532795 -505.992726171994 61.0284975425867 0.338657293988152 5397000 718.080405486833 -2711.3082499735 2138.32082809384 -572.987421879658 138.942424664181 0.336009987741371 5397500 718.988481771449 -2704.86375313734 2141.02492420628 -563.838828931061 49.0578495034362 0.334344797481294 5398000 725.573858365665 -2787.12812714138 2160.63505118462 -626.493075956759 118.434941111893 0.336221472815469 5398500 694.098208393848 -2822.68610622075 2066.90594035211 -755.780165868638 12.5997680849654 0.337700264726746 5399000 705.608020379876 -2805.7673538474 2101.18019503043 -704.587158816975 51.8265415580568 0.339476956755588 5399500 710.992662106052 -2781.11239968902 2117.21473860929 -663.897661079732 4.75336179969206 0.340111911464768 SHAKE stats (type/ave/delta/count) on step 5400000 Bond: 1 0.957207 3.82331e-07 1000 Angle: 1 104.52 4.24326e-05 500 5400000 692.402923430487 -2811.48012219982 2061.85767121817 -749.622450981654 143.124650406182 0.3410993800669 5400000 692.40292 -2811.4801 2061.8577 -749.62245 143.12465 0.34109938 15.276784 14.735414 15.205441 5400500 695.499062734942 -2806.67108683057 2071.07744536993 -735.593641460646 200.017237160227 0.336985737126306 5401000 680.396839648554 -2752.23639433289 2026.10560387504 -726.130790457854 159.4826544994 0.328486929797417 5401500 695.460275761142 -2771.64376108202 2070.96194438522 -700.681816696801 156.31785109241 0.321522533936371 5402000 704.020706308636 -2772.23625112109 2096.45344477611 -675.782806344982 -243.1638830817 0.314499085757298 5402500 682.763047778476 -2763.99602193711 2033.15176763212 -730.844254304989 6.80699734988949 0.310543677808736 5403000 693.577463724118 -2755.53649859236 2065.35525164804 -690.18124694432 -24.7764467297575 0.30749009639503 5403500 663.319219315288 -2625.0350410121 1975.25136669787 -649.783674314225 256.092872807482 0.301807641184333 5404000 720.219875064929 -2644.68089534934 2144.69180316148 -499.989092187857 68.1223372563929 0.297261583699766 5404500 713.71588234809 -2690.97678858863 2125.32402347286 -565.652765115776 97.1380283280445 0.291240892974227 5405000 720.391234695669 -2575.10050512594 2145.20208288045 -429.898422245495 22.4960062705282 0.282611058970941 5405500 713.386373202527 -2521.57427690444 2124.34280150437 -397.231475400069 306.05400576932 0.275607781892809 5406000 713.839840160835 -2490.76806059934 2125.69314867217 -365.074911927177 123.342512796796 0.27136412631076 5406500 686.369351398968 -2553.58919963476 2043.89072400136 -509.698475633402 89.0840726557787 0.268616474216703 5407000 692.413363413729 -2503.69053694919 2061.88875970553 -441.801777243659 151.701203894912 0.267376352775784 5407500 670.673064027711 -2518.12957859448 1997.14986050857 -520.979718085907 -227.80412208292 0.261499414014547 5408000 734.909290367253 -2483.38658428264 2188.43437356651 -294.952210716132 129.253774515613 0.254298914346085 5408500 697.170649395295 -2365.37087012219 2076.05514500424 -289.315725117954 540.967892850649 0.242606512531283 5409000 718.15086409919 -2269.99937191233 2138.53064180993 -131.468730102402 -46.0425519131098 0.235211406237019 5409500 708.211986337356 -2403.66012778792 2108.93436099845 -294.725766789468 265.931531260811 0.234863341410605 SHAKE stats (type/ave/delta/count) on step 5410000 Bond: 1 0.957209 3.13272e-07 1000 Angle: 1 104.52 2.84696e-05 500 5410000 706.792844270016 -2314.48823820192 2104.70839825468 -209.779839947239 421.963312100501 0.233173498522054 5410500 694.121378931631 -2218.81219327095 2066.97493825702 -151.837255013931 373.587416277131 0.227255245963018 5411000 727.85941746558 -2263.65767481615 2167.44105590198 -96.2166189141767 521.616020942643 0.221893378626514 5411500 705.351890630943 -2141.90562541915 2100.41748437484 -41.4881410443177 118.067924297047 0.213460483833949 5412000 744.575140711918 -2203.22692674055 2217.21762535184 13.9906986112851 303.849849646606 0.211104179970422 5412500 721.643847830854 -2175.30372179403 2148.93215090075 -26.3715708932828 313.362072262561 0.209243299016643 5413000 711.344049544725 -2199.54397861784 2118.26111039872 -81.2828682191166 304.108527515172 0.209525551594532 5413500 715.391714093608 -2199.05951049436 2130.3143642459 -68.7451462484687 165.22964726999 0.211760196690826 5414000 724.716892288752 -2331.68833795758 2158.08315254314 -173.605185414442 300.521145347929 0.215243471325137 5414500 695.646505690817 -2457.77157643862 2071.51650531516 -386.255071123457 -85.1849450889568 0.219191316728633 5415000 710.390928793664 -2383.40894195489 2115.42287955701 -267.986062397881 95.4567930108729 0.230616951101596 5415500 734.32296185907 -2476.31725820732 2186.68838739063 -289.628870816697 186.534479777385 0.239421657579449 5416000 702.253160802886 -2439.34273136171 2091.18999608614 -348.152735275572 56.6504118926311 0.243203412421571 5416500 682.068039504172 -2396.51320582555 2031.0821516709 -365.431054154652 255.11775197493 0.245748922149511 5417000 724.142362220072 -2428.42765486746 2156.37230010539 -272.055354762068 88.7465956781172 0.242525609656067 5417500 725.815987964072 -2478.06195626233 2161.35607178261 -316.705884479722 117.21685273641 0.240696651616221 5418000 695.921063423555 -2461.51817120687 2072.33409135976 -389.184079847112 222.846342882105 0.241803824390679 5418500 685.808429913521 -2362.76164299095 2042.22039560068 -320.541247390271 273.947469361785 0.24409442362046 5419000 745.478940209055 -2270.8448200392 2219.90898592146 -50.9358341177394 305.833506925206 0.246496353933903 5419500 718.732391492238 -2449.33102976533 2140.26233108478 -309.068698680553 -15.2389383684562 0.248449112837501 SHAKE stats (type/ave/delta/count) on step 5420000 Bond: 1 0.957189 7.96691e-08 1000 Angle: 1 104.52 6.96441e-06 500 5420000 728.512278563756 -2449.27357348289 2169.38516476975 -279.888408713138 361.902968865439 0.253519028996574 5420500 725.674299014234 -2487.61098835858 2160.9341462848 -326.676842073777 89.250959984346 0.256094855697434 5421000 725.016653555128 -2393.04355577586 2158.97579040716 -234.067765368702 183.652757477867 0.256138107236836 5421500 729.232524577126 -2518.49689812725 2171.52993440832 -346.966963718932 90.4063651860753 0.256244700119392 5422000 707.541626606428 -2372.10425264074 2106.93814419041 -265.166108450333 168.578337260063 0.254767651264899 5422500 701.430363438381 -2370.28368886661 2088.73984603557 -281.543842831047 276.032908426989 0.24971110605307 5423000 699.895390487628 -2360.74952101507 2084.16895870028 -276.580562314785 195.03223682087 0.242452174668201 5423500 686.770308334362 -2307.50486522389 2045.08470528754 -262.420159936352 243.07865484443 0.234171563544356 5424000 688.534320167901 -2394.48068744084 2050.33763130507 -344.143056135768 115.839273679598 0.224972568639463 5424500 678.630517505584 -2317.39091527202 2020.84579815053 -296.545117121493 333.866306658964 0.220370208988982 5425000 707.009227663951 -2285.45151313717 2105.35275105218 -180.098762084986 24.0635216747786 0.214512550053812 5425500 666.853271853851 -2247.01087630663 1985.77517168272 -261.235704623908 -41.5481405681977 0.212972735210916 5426000 673.994515250414 -2210.48912780614 2007.04057507861 -203.448552727532 -48.2747211496231 0.215839942936742 5426500 689.211123319865 -2316.09605777229 2052.35303552068 -263.743022251617 129.844535849252 0.216785136698776 5427000 673.438635017254 -2336.24593192894 2005.38525866639 -330.860673262547 54.7576672994201 0.214270164012371 5427500 722.22334667534 -2271.09485190467 2150.65779950437 -120.437052400293 247.002912329438 0.213274032575723 5428000 705.769382385416 -2239.95184186746 2101.66070352874 -138.29113833872 298.777230315732 0.210197522835686 5428500 728.004780812605 -2185.65276598302 2167.87392312716 -17.7788428558601 441.970790594612 0.20328644977593 5429000 715.353517297111 -2251.66663015919 2130.20062070842 -121.466009450775 186.390343803134 0.196161159155324 5429500 714.704828885873 -2257.34690397581 2128.26893738981 -129.077966585993 102.60268151335 0.189481564109434 SHAKE stats (type/ave/delta/count) on step 5430000 Bond: 1 0.957206 8.21071e-07 1000 Angle: 1 104.52 7.93338e-05 500 5430000 719.117852709558 -2198.48727800453 2141.41016876858 -57.0771092359473 144.60256225327 0.185103541620246 5430500 719.785980560736 -2218.58986581107 2143.39973941984 -75.1901263912259 186.495879259999 0.183686087096546 5431000 709.607175260738 -2259.73281019374 2113.08899536975 -146.643814823989 147.938534649164 0.182435281103842 5431500 679.579609013564 -2151.56101371485 2023.67203059438 -127.888983120474 53.9719503529458 0.178540783688255 5432000 676.912169249765 -2081.92291363791 2015.72885046993 -66.1940631679745 151.129603903884 0.177670598835028 5432500 671.511489229999 -1997.43733836186 1999.64654759146 2.20920922960227 162.076372727861 0.177286108546224 5433000 707.405618992602 -1991.91967588328 2106.5331367411 114.613460857823 186.687971081706 0.17389096328695 5433500 724.731719578377 -2001.86340047442 2158.12730567974 156.263905205313 53.9260053739372 0.170332614970418 5434000 661.981248078368 -2034.52253192875 1971.26711682636 -63.2554151023915 150.747969795021 0.168981223697143 5434500 706.631621758922 -2202.82168950875 2104.22830514701 -98.5933843617468 133.821832509313 0.169046574119076 5435000 708.434874565965 -2172.32907660034 2109.59808408284 -62.7309925175 197.12029845621 0.170576290005726 5435500 685.545147404701 -2133.09866083729 2041.43638524755 -91.6622755897395 83.4220821501809 0.174766929616492 5436000 701.910405080389 -2173.55049802377 2090.16932807353 -83.3811699502371 81.4565259455269 0.18049046787407 5436500 697.012856704871 -2130.70458629813 2075.58526531684 -55.1193209812873 180.67068712237 0.184287629746927 5437000 723.866615319853 -2232.16585186399 2155.5511729231 -76.6146789408926 31.7403033807001 0.189199850163574 5437500 697.113417373341 -2223.15160178482 2075.8847178158 -147.266883969015 206.323544025297 0.194226827645928 5438000 700.17851054911 -2165.23385505906 2085.01204189778 -80.2218131612867 67.9800552374445 0.19687086244752 5438500 697.211899584307 -2157.89812899115 2076.17798102323 -81.7201479679138 287.031097323942 0.199394923507914 5439000 708.299006220977 -2148.34045352543 2109.19349135235 -39.146962173078 257.598536184152 0.200341907952915 5439500 689.735258694882 -2207.7322117544 2053.9138211661 -153.818390588299 395.225866742308 0.200543994698728 SHAKE stats (type/ave/delta/count) on step 5440000 Bond: 1 0.957212 1.55348e-07 1000 Angle: 1 104.52 2.4258e-05 500 5440000 692.25448062642 -2079.75343179375 2061.41563389575 -18.3377978979925 -43.1872978536461 0.19642142105303 5440500 708.695211230258 -2178.73722517988 2110.373322214 -68.3639029658762 83.0915851352326 0.194342934722244 5441000 693.260218454384 -2271.89849026152 2064.41054940759 -207.487940853929 101.240969456879 0.19314543588294 5441500 668.651484561616 -2249.83252799454 1991.12994206356 -258.702585930986 340.3436001258 0.195293134586944 5442000 686.915221791167 -2309.99025063541 2045.51623281647 -264.474017818937 -77.0580532802122 0.196601244661622 5442500 674.263742624128 -2248.46118763147 2007.84228822425 -240.618899407224 124.190487948615 0.20015186713156 5443000 702.335377373703 -2311.26343584282 2091.43482299473 -219.828612848089 275.783584338629 0.204250306424457 5443500 711.1909118763 -2177.80975352409 2117.80509257195 -60.0046609521401 119.13628188566 0.20665688050494 5444000 695.572322159103 -2263.22151117924 2071.2955994253 -191.92591175394 71.4948137279997 0.212932198357289 5444500 728.336670885918 -2387.1513131494 2168.86223509193 -218.289078057474 46.6362213250343 0.220383094313551 5445000 713.226075568939 -2349.83097755185 2123.86546252398 -225.965515027874 142.297827648612 0.221659400969889 5445500 706.505653711617 -2336.24097590862 2103.85319381244 -232.38778209618 214.998079036392 0.218152062350736 5446000 699.017792210194 -2318.27229689492 2081.55562088881 -236.716676006107 4.14323147793448 0.209820057672352 5446500 707.081902916897 -2221.80578673729 2105.56916554542 -116.236621191867 227.422633113105 0.206308447220112 5447000 714.582582426981 -2225.02923511223 2127.90490831005 -97.1243268021803 240.841275319897 0.204683886963913 5447500 707.806666668196 -2360.63426981818 2107.7273882361 -252.906881582078 150.46891443739 0.203907622123767 5448000 686.048339180733 -2248.29055055735 2042.93480443152 -205.355746125829 157.185986619296 0.203286759319538 5448500 701.455189362846 -2265.06237647151 2088.81377339935 -176.248603072158 143.493632774675 0.200138911113714 5449000 658.836411999266 -2125.77550976702 1961.90233199516 -163.873177771856 103.968771931243 0.193261734913161 5449500 692.399036773418 -2012.47366299547 2061.8460974171 49.3724344216289 227.125038831938 0.192077433249608 SHAKE stats (type/ave/delta/count) on step 5450000 Bond: 1 0.957196 8.59349e-08 1000 Angle: 1 104.52 9.13788e-06 500 5450000 737.204968055408 -2085.26723087039 2195.2705097118 110.003278841409 300.209686997363 0.193130769193612 5450500 701.664786296603 -2168.52564903213 2089.43791727729 -79.0877317548338 106.10547397726 0.192081790365979 5451000 700.399943168375 -2152.72546020013 2085.6714304261 -67.0540297740226 127.29462777732 0.192907659829343 5451500 702.273720245448 -2207.27449593379 2091.25121859536 -116.023277338425 217.328768189714 0.193596176298065 5452000 718.386322291982 -2111.0687170824 2139.23179610121 28.1630790188046 347.76895906243 0.192421587043616 5452500 700.165425832003 -2205.27133863326 2084.97307784458 -120.29826078868 320.705613972358 0.191852768737451 5453000 712.081302315181 -2221.85244583099 2120.45652325582 -101.395922575169 287.400495480214 0.190464146702967 5453500 717.568698204833 -2269.21948091506 2136.79705118721 -132.422429727853 222.936741037799 0.190350930474251 5454000 708.655685644352 -2245.0474206627 2110.25562176857 -134.79179889413 127.328140829145 0.192101197425699 5454500 697.329272640333 -2384.77209385258 2076.52749794145 -308.244595911131 382.720400896156 0.196638158878277 5455000 705.36320925002 -2406.41117013094 2100.45118928968 -305.959980841259 160.528717816066 0.199839818128937 5455500 748.806349946842 -2230.49130862609 2229.81744393194 -0.673864694146232 354.904626601741 0.205229928371406 5456000 702.741879822938 -2218.49155929939 2092.64531787417 -125.846241425212 281.074876097838 0.211454057809402 5456500 710.697020084829 -2419.60962013524 2116.33436715394 -303.275252981305 171.412521707667 0.217249121807542 5457000 679.445012250104 -2430.13718247537 2023.27122441655 -406.865958058828 338.9504903643 0.220649638168324 5457500 699.217437086188 -2342.31746179108 2082.15012923815 -260.167332552934 138.802412356372 0.223734012015959 5458000 703.850572483773 -2400.73581440756 2095.94681529773 -304.788999109836 125.541137178249 0.225475383382715 5458500 722.422078194998 -2390.93429925034 2151.24958803451 -239.684711215827 18.1941585378879 0.223999091397452 5459000 684.575651205612 -2338.79316959529 2038.54939111788 -300.243778477411 116.925844569778 0.225382379208633 5459500 724.536614947986 -2400.19806696058 2157.54631740651 -242.651749554078 228.314664044652 0.22978706104396 SHAKE stats (type/ave/delta/count) on step 5460000 Bond: 1 0.957199 3.44126e-07 1000 Angle: 1 104.52 3.36951e-05 500 5460000 743.385488212495 -2251.71314737045 2213.67504335367 -38.0381040167763 266.064766902108 0.231996257622416 5460500 724.868838024897 -2309.55381727644 2158.53562099912 -151.018196277324 148.239264828052 0.234106268056892 5461000 736.29136412544 -2404.39923133793 2192.54995321541 -211.849278122521 150.024283992021 0.241321129963542 5461500 708.253761216566 -2567.30889737744 2109.05875945526 -458.25013792218 256.597419716051 0.252246016348246 5462000 745.557921637646 -2500.23720116042 2220.14417912893 -280.093022031492 331.797907047445 0.259818094064503 5462500 733.918143305372 -2422.90951649645 2185.48290686455 -237.426609631894 496.860715296148 0.26447027391697 5463000 690.736422991509 -2565.33521403709 2056.89511748259 -508.440096554506 128.93231886545 0.265249931523795 5463500 697.298300893237 -2552.66675984086 2076.43526936733 -476.231490473527 162.6205116332 0.264567233138283 5464000 738.46423648455 -2425.36142028873 2199.02039606104 -226.341024227681 410.259986681934 0.263950978775744 5464500 720.511446446245 -2435.53329021105 2145.5600529463 -289.973237264749 215.000711186806 0.260132998489303 5465000 713.157817066238 -2422.045420017 2123.66220035876 -298.383219658241 70.7057858979171 0.254371620107176 5465500 709.051011252681 -2334.53051071954 2111.43283392435 -223.097676795188 344.191252536245 0.248483496350496 5466000 708.503672662149 -2265.61912026012 2109.80295306531 -155.816167194807 69.4261467206449 0.239760586833565 5466500 677.831470509616 -2206.2306836609 2018.46637264184 -187.764311019059 187.26564201151 0.232585822315767 5467000 696.117351441531 -2281.52359675043 2072.91860355914 -208.604993191286 163.128760629161 0.228281882873703 5467500 719.950489771607 -2166.66368475597 2143.88961975822 -22.7740649977559 203.637088844083 0.224023690869817 5468000 745.696958933562 -2230.67633504101 2220.55820845416 -10.1181265868545 343.73436353181 0.223136265342508 5468500 716.842926036461 -2200.55158444221 2134.63582560269 -65.9157588395246 137.212340324459 0.219362546656948 5469000 703.556110637644 -2111.63747713334 2095.06995820227 -16.5675189310709 416.112324626248 0.217315693314698 5469500 733.029132339766 -2178.83022030345 2182.83558401653 4.00536371308453 394.268855081499 0.217412305924081 SHAKE stats (type/ave/delta/count) on step 5470000 Bond: 1 0.9572 4.61975e-07 1000 Angle: 1 104.52 3.68555e-05 500 5470000 706.264075863585 -2185.02041339275 2103.13381623285 -81.8865971598993 234.735066706154 0.214231905819322 5470500 722.815001511648 -2255.78206246421 2152.41964657589 -103.362415888323 151.825094888831 0.212536225920408 5471000 711.053821065287 -2171.76068676585 2117.39685954639 -54.3638272194667 177.088391705986 0.209305785372636 5471500 710.495874531053 -2215.34759563027 2115.73539004242 -99.6122055878545 160.068671040978 0.207867363069662 5472000 708.596843875343 -2177.69095884744 2110.08040102828 -67.6105578191623 153.287569348628 0.206694156760734 5472500 693.161541549746 -2187.59220954341 2064.11670643565 -123.475503107757 116.222120829316 0.205283374081182 5473000 705.984878021113 -2304.94469313868 2102.3024127338 -202.642280404874 81.1334934398896 0.206928226439428 5473500 696.855967427733 -2286.44397419038 2075.11807583995 -211.32589835043 263.232247665317 0.208999308832887 5474000 704.668107906685 -2280.29952993606 2098.38129618477 -181.918233751286 -32.0968745768363 0.210292856607569 5474500 681.483072179494 -2265.70121686166 2029.34021886705 -236.36099799461 145.278285201778 0.214636703174049 5475000 696.115824524837 -2373.95328482243 2072.91405666196 -301.039228160465 181.435286878133 0.222755630060432 5475500 666.110822142386 -2409.7520588101 1983.56428322273 -426.187775587366 49.3256202926705 0.228532385013053 5476000 679.67784903736 -2426.63751349239 2023.96457260977 -402.672940882621 303.061490301593 0.235224013784421 5476500 710.257795075949 -2465.51523939594 2115.02643007958 -350.488809316367 172.479750047777 0.243281649503815 5477000 705.25922278973 -2485.8682238675 2100.14153536767 -385.726688499826 242.956165805008 0.252279214425757 5477500 681.604936512581 -2462.86400359339 2029.70311004143 -433.160893551965 270.293370514068 0.253467122684754 5478000 725.69222124774 -2403.0635728012 2160.98751563578 -242.076057165414 221.855183993049 0.252044239480104 5478500 729.502953624787 -2368.82183717672 2172.33522593378 -196.486611242942 388.727669221997 0.252856506416525 5479000 709.891274424729 -2360.24380963083 2113.93499416733 -246.308815463497 201.844877496744 0.254328747862256 5479500 720.394419853222 -2453.12340639948 2145.21156773574 -307.911838663736 392.724885865487 0.258946482074969 SHAKE stats (type/ave/delta/count) on step 5480000 Bond: 1 0.957157 1.71923e-07 1000 Angle: 1 104.52 1.61247e-05 500 5480000 716.341759352044 -2466.45410516986 2133.14343679574 -333.310668374118 -54.1264434105702 0.268456895224491 5480500 704.462915045063 -2552.02923768798 2097.7702668816 -454.25897080638 211.314694695985 0.28285400848839 5481000 673.326785719943 -2557.35718981582 2005.05219055839 -552.304999257424 298.927071490143 0.28383335646446 5481500 725.63355336526 -2509.00316175118 2160.81281269989 -348.190349051296 503.284728000872 0.283014637899288 5482000 728.772395929344 -2581.33241254947 2170.15974986682 -411.172662682649 266.195476829039 0.279631437799496 5482500 703.819515464212 -2506.89230842225 2095.85433279677 -411.037975625477 211.033598976424 0.27716983812296 5483000 721.404797663964 -2527.10792009511 2148.22030032397 -378.88761977114 312.568013173633 0.274617372738948 5483500 690.214544698175 -2426.42149021207 2055.341053041 -371.080437171064 169.423997618679 0.272440247781148 5484000 725.054390997922 -2438.89180501876 2159.08816606775 -279.803638951004 -1.13773857484848 0.265304063067011 5484500 714.614416392627 -2425.50596862257 2127.99970442377 -297.506264198803 176.889756638172 0.251649925322711 5485000 657.4693244122 -2424.10104988007 1957.83137860482 -466.269671275246 127.171931869962 0.243227004328143 5485500 663.906941480508 -2414.26042274013 1977.00150294643 -437.258919793701 230.993126877869 0.242313761826871 5486000 706.542023664465 -2529.63880335609 2103.96149732149 -425.677306034605 38.0010587093189 0.241241663164805 5486500 698.661456157828 -2509.94466845287 2080.49451297283 -429.450155480049 103.136819748701 0.239494453898574 5487000 713.995107060197 -2412.41550591114 2126.15550698509 -286.259998926051 70.9183593230428 0.238692228349259 5487500 699.426255643119 -2458.52135140857 2082.77195524282 -375.749396165746 219.286861931159 0.239712408023052 5488000 714.399687181815 -2463.9409810881 2127.36027750114 -336.580703586963 227.784873844983 0.242139619976453 5488500 712.543914365977 -2473.63287182631 2121.83410294743 -351.798768878876 405.216285969826 0.241866146753622 5489000 681.558767997895 -2372.02095818304 2029.56562808843 -342.455330094613 234.231569471317 0.234710779849911 5489500 689.747411502985 -2424.42419375255 2053.95001015341 -370.474183599137 173.7114453081 0.223677254103638 SHAKE stats (type/ave/delta/count) on step 5490000 Bond: 1 0.957218 4.89882e-08 1000 Angle: 1 104.52 3.82714e-06 500 5490000 699.437691120091 -2396.35118436127 2082.80600814052 -313.545176220742 63.5902313028101 0.215495302663836 5490500 658.943967395603 -2225.46101750931 1962.22261359928 -263.238403910027 114.335519656775 0.208488080934113 5491000 671.428099274829 -2241.94615097327 1999.39822654464 -242.547924428634 24.6602637870576 0.20533245237428 5491500 694.783495014768 -2213.38462156738 2068.94660688963 -144.438014677745 208.574642077943 0.205412902664505 5492000 681.265813779969 -2238.86273393723 2028.69326045232 -210.169473484903 137.118821967936 0.20672923200328 5492500 713.833980748702 -2419.23383773057 2125.67570034339 -293.558137387181 -14.5326162086572 0.207654108421343 5493000 704.977489806398 -2268.82958277346 2099.30258265204 -169.527000121418 224.497507825274 0.207221137796912 5493500 726.839465360094 -2317.94960211783 2164.40381269891 -153.545789418922 343.694627059158 0.208661477000244 5494000 712.314655336088 -2291.54886205273 2121.15140870471 -170.397453348023 -13.1362683236482 0.210334167297019 5494500 732.798667256277 -2347.33287276339 2182.14929835213 -165.183574411261 438.749496235858 0.214750528303216 5495000 692.393501150048 -2206.1716511865 2061.82961327597 -144.342037910535 33.801007235466 0.21706169325174 5495500 690.958431722239 -2269.63476780508 2057.55622157248 -212.078546232602 142.993632066902 0.222741491397114 5496000 731.797238606623 -2291.05870085808 2179.16721483747 -111.891486020607 87.3722527838382 0.229326235839909 5496500 707.053934965738 -2394.28665724063 2105.48588176268 -288.800775477956 138.867450987401 0.237712760986893 5497000 711.811837159191 -2424.32579772923 2119.65410203517 -304.671695694065 257.273409720646 0.238406348113563 5497500 683.231386395288 -2331.70024533212 2034.54640005947 -297.153845272652 -6.95024354711396 0.234571502839221 5498000 668.610906444041 -2369.78637259949 1991.00910735854 -378.777265240952 43.8851627162021 0.23373148305376 5498500 693.178251001496 -2408.4436532367 2064.16646432965 -344.277188907049 233.162397662663 0.234616090755356 5499000 675.252338066729 -2346.2588825022 2010.78615663971 -335.472725862489 154.830392495303 0.231968695472547 5499500 707.974578910499 -2377.77491166064 2108.22740222097 -269.547509439671 30.5319010957503 0.228328437607495 SHAKE stats (type/ave/delta/count) on step 5500000 Bond: 1 0.957209 8.93879e-08 1000 Angle: 1 104.52 1.18706e-05 500 5500000 656.696302905238 -2276.43338689061 1955.52945255828 -320.903934332332 183.766504253804 0.226713197558106 5500000 656.6963 -2276.4334 1955.5295 -320.90393 183.7665 0.2267132 15.317158 14.696819 15.235409 5500500 695.840000447526 -2403.68991504118 2072.09269965946 -331.597215381722 261.567990782815 0.226041895780305 5501000 705.54103008037 -2405.54527855037 2100.98070935777 -304.564569192598 44.6994929862745 0.227691294272462 5501500 696.166563640332 -2428.73616808228 2073.06514908369 -355.671018998586 179.565096824963 0.23368055587578 5502000 714.43615925643 -2413.2813824432 2127.46888511137 -285.812497331831 -93.7687909315595 0.240133493364075 5502500 710.399450370858 -2477.86366374932 2115.44825535875 -362.415408390569 -112.65349000017 0.245794758731967 5503000 734.977149299268 -2487.63964406513 2188.63644587846 -299.003198186671 146.360422835523 0.253059196262243 5503500 737.679298176358 -2450.9627884596 2196.68298381535 -254.279804644244 267.166327142447 0.256661851905052 5504000 689.162772900929 -2408.08837985896 2052.20905622941 -355.879323629549 448.782955405081 0.259430010629079 5504500 726.542032034513 -2407.94353514247 2163.51810704506 -244.425428097406 133.527175410148 0.25704627621874 5505000 706.331686259477 -2389.02179990338 2103.33514844666 -285.686651456718 178.532222764006 0.259304408685994 5505500 742.139616947253 -2446.61719454153 2209.96505147082 -236.652143070703 745.372631088536 0.267469010793624 5506000 698.303819584373 -2535.40230708006 2079.42953232711 -455.972774752947 168.026767812245 0.268132910930445 5506500 722.940211059648 -2452.8382564973 2152.79249922904 -300.045757268256 81.7245668608753 0.268707131168259 5507000 730.914946528677 -2462.93188840869 2176.53989968958 -286.391988719106 304.954773194145 0.271434651699158 5507500 718.90248419722 -2480.87672974377 2140.76883811517 -340.107891628599 282.625625903628 0.275518803773148 5508000 730.181170007881 -2570.35526813075 2174.35483851037 -396.000429620377 114.458963508173 0.288053143499774 5508500 712.270332803389 -2605.60969370295 2121.01942377085 -484.590269932102 190.420330330768 0.3014631293695 5509000 712.455533820128 -2596.98084011421 2121.57092077376 -475.409919340451 154.165519295828 0.302136360818998 5509500 710.091242957929 -2624.02391329572 2114.53046631256 -509.493446983162 225.569014071647 0.305092202957414 SHAKE stats (type/ave/delta/count) on step 5510000 Bond: 1 0.95719 2.2917e-07 1000 Angle: 1 104.52 1.95558e-05 500 5510000 705.783831643603 -2527.53798117791 2101.70373095227 -425.834250225636 76.7031922270192 0.307857890059585 5510500 725.583427641827 -2610.18560681754 2160.66354685498 -449.522059962562 -43.4618393206669 0.31452714728211 5511000 686.265876893023 -2667.95430733073 2043.58259459197 -624.371712738759 37.7660385203339 0.322259343192383 5511500 701.058796368871 -2759.62345229868 2087.63338275138 -671.990069547302 298.170189389072 0.336694330878839 5512000 660.978791513463 -2818.47303830713 1968.28197235561 -850.191065951524 -53.5776256321521 0.342587893727166 5512500 694.563472945274 -2765.33980638209 2068.29141873766 -697.04838764443 352.407842786368 0.342442311800936 5513000 691.207451774529 -2851.17543564955 2058.29776076552 -792.877674884029 -56.9801198063214 0.340493604005004 5513500 673.352960090523 -2794.93801788654 2005.13013336444 -789.807884522096 -22.4304783209857 0.34192377305952 5514000 684.737026375124 -2828.93725725461 2039.02993881626 -789.907318438354 132.977425597772 0.342972022000736 5514500 722.477400932868 -2792.86133246335 2151.41432970097 -641.447002762375 -30.4200956718454 0.339348082086134 5515000 739.406735857341 -2834.93144791981 2201.82699825197 -633.104449667833 328.707958282108 0.337855531431743 5515500 696.631363169193 -2792.59225227209 2074.44924271145 -718.143009560644 532.724696714392 0.330388908137218 5516000 711.250928488468 -2720.6645416692 2117.98381179455 -602.680729874658 214.841962464181 0.31768915693781 5516500 720.005221908219 -2730.76574471794 2144.05260271498 -586.713142002955 185.936753492949 0.308933362701624 5517000 704.048517246276 -2643.99096442668 2096.5362609994 -547.454703427278 137.625862604345 0.302677038104634 5517500 687.75776331748 -2564.80073768142 2048.0251776094 -516.775560072018 240.819846494214 0.297724446064571 5518000 684.544419746696 -2461.07201402507 2038.45638916632 -422.615624858752 390.37663612443 0.294138051116116 5518500 697.618787816314 -2525.17605019517 2077.38962469789 -447.786425497278 90.4581474265376 0.288964039429332 5519000 713.556624021529 -2532.59040490524 2124.84977937132 -407.740625533922 -94.1574835752941 0.283031113863001 5519500 696.867332072745 -2533.44933245116 2075.15191781217 -458.297414638989 513.417388477949 0.275347808093758 SHAKE stats (type/ave/delta/count) on step 5520000 Bond: 1 0.957233 2.11188e-07 1000 Angle: 1 104.52 2.7385e-05 500 5520000 669.683491422306 -2483.2545423759 1994.20308226915 -489.051460106753 104.720303920286 0.263449279367259 5520500 740.848701616944 -2341.19414140719 2206.12092605393 -135.073215353264 268.16541550806 0.256686750914495 5521000 713.250998945229 -2381.55153632466 2123.93968008265 -257.611856242012 122.974378040603 0.258738659482347 5521500 700.387761041154 -2348.73756983644 2085.63515413146 -263.102415704981 95.7940133138134 0.264486065606496 5522000 699.138848887604 -2477.57826726875 2081.91610700249 -395.662160266256 124.85769132915 0.271781087996403 5522500 702.360637818475 -2469.0569823722 2091.51004428579 -377.546938086417 344.675269609866 0.27591368124975 5523000 702.682122950084 -2514.23467447597 2092.4673721109 -421.767302365069 219.079813575276 0.276211347019557 5523500 716.793178978095 -2501.62711245284 2134.48768735768 -367.139425095158 250.773150742704 0.276409039293412 5524000 751.018641811302 -2594.91254235973 2236.40527133323 -358.507271026499 -15.3482330790611 0.278831754506412 5524500 713.408459832249 -2643.24750261992 2124.40857171617 -518.838930903759 589.032452083634 0.288373310578744 5525000 701.207424763582 -2581.73362446836 2088.07597273103 -493.657651737328 310.956970296574 0.288469460712795 5525500 693.206710536928 -2697.36816111095 2064.25121196642 -633.116949144531 14.143341423581 0.287694114940386 5526000 683.892676455159 -2669.95843306673 2036.51560893584 -633.442824130899 183.65667789664 0.287426379667907 5526500 701.299706082898 -2653.14153629341 2088.35077074199 -564.790765551419 93.1066337926793 0.287900262901963 5527000 712.738687178354 -2654.84124582045 2122.41410312328 -532.427142697178 -44.2425355911064 0.284552935165387 5527500 689.455453986761 -2521.16517298273 2053.08061052478 -468.08456245795 163.530903040753 0.278235106955461 5528000 722.404209080672 -2607.54851635495 2151.19637686338 -456.352139491576 174.351796765044 0.268011427509148 5528500 722.729156269053 -2486.40829084922 2152.16401410238 -334.244276746843 280.408249362935 0.260945826375366 5529000 707.310113267595 -2462.10029765323 2106.24873700059 -355.851560652636 235.891231467757 0.256881683017127 5529500 737.780054014532 -2483.92062461771 2196.98301749636 -286.93760712135 151.958414717088 0.257331960966124 SHAKE stats (type/ave/delta/count) on step 5530000 Bond: 1 0.957199 1.9815e-07 1000 Angle: 1 104.52 1.25931e-05 500 5530000 718.41120062055 -2479.66414551836 2139.30587951546 -340.358266002903 198.603543764419 0.258943224814801 5530500 693.582728745721 -2435.32594344018 2065.37092998332 -369.955013456868 231.997200846993 0.26019145552628 5531000 713.79749691321 -2614.86887697557 2125.56705771128 -489.301819264293 181.957754489147 0.264451932477974 5531500 720.422442064461 -2564.73087088826 2145.29501309574 -419.435857792527 50.8437787789453 0.267645405178044 5532000 685.035931378427 -2489.80820984802 2039.92002687506 -449.888182972953 206.753484407354 0.271093339820527 5532500 719.209907866772 -2463.30397698392 2141.68429330742 -321.619683676496 141.698189481377 0.273373072150845 5533000 695.820766880274 -2454.17719472128 2072.03542538051 -382.141769340763 411.245725982755 0.278935142790206 5533500 695.027148076337 -2459.26905239564 2069.67216410077 -389.596888294866 319.375299243687 0.283003715874866 5534000 694.62980274053 -2491.99719805064 2068.48893754145 -423.508260509188 51.6725715234766 0.287861632977911 5534500 702.985297569347 -2620.45009766181 2093.37017435695 -527.079923304861 172.611086025524 0.305202390388781 5535000 727.709779209448 -2777.07700552609 2166.99545872745 -610.081546798634 247.459893098458 0.318737252588872 5535500 733.203236059554 -2720.77230222247 2183.3540351641 -537.418267058365 417.040806673255 0.323873031153316 5536000 699.86884629884 -2636.36752170045 2084.08991463876 -552.27760706169 150.823089605503 0.325904290354034 5536500 691.02930689099 -2576.06606713057 2057.76727572237 -518.298791408202 256.321696741081 0.331965163440669 5537000 714.985628815029 -2727.26659073502 2129.10511162943 -598.161479105593 54.2473828076055 0.337461637406923 5537500 717.021822757921 -2765.46270013023 2135.16854949078 -630.294150639446 715.885511871702 0.346013279106189 5538000 718.706867955278 -2755.78401224982 2140.18632635011 -615.597685899713 37.1923363588612 0.347386559330228 5538500 743.476859135771 -2735.50247322422 2213.94713036069 -521.555342863531 200.897963184933 0.347489543074883 5539000 771.346310354858 -2708.05643673002 2296.93759710224 -411.11883962778 503.141434432225 0.350184265597308 5539500 708.021023369279 -2847.49375347693 2108.36570588836 -739.128047588574 130.881090904031 0.363115931518201 SHAKE stats (type/ave/delta/count) on step 5540000 Bond: 1 0.957185 1.02805e-07 1000 Angle: 1 104.52 1.09075e-05 500 5540000 728.959088611039 -2921.26982897963 2170.71568879325 -750.554140186378 874.735863939267 0.383620727046638 5540500 711.408097863343 -2924.33150661397 2118.45183535467 -805.879671259295 10.2344737972083 0.384780585809021 5541000 702.7194299591 -2916.96774437004 2092.5784660132 -824.389278356839 167.142967982202 0.389162234145234 5541500 744.79805120048 -2916.00743391808 2217.88141472257 -698.126019195513 193.369523288598 0.389094523543418 5542000 704.433897980177 -2868.94676396414 2097.68385901733 -771.262904946818 -194.57680762773 0.388039405393718 5542500 714.236640725863 -2962.49619423882 2126.87475299714 -835.62144124168 -485.396987573097 0.386278314224778 5543000 685.922754938836 -2883.96146383372 2042.56083600392 -841.4006278298 -79.9988514416262 0.381126159460177 5543500 688.438163143484 -2939.5665209861 2050.05129210613 -889.51522887997 311.306668864685 0.382103464972994 5544000 695.362488792271 -2912.11265291339 2070.67075149003 -841.441901423362 277.33623667094 0.382220680930269 5544500 689.284385039864 -2840.07903365396 2052.57119641266 -787.507837241297 141.020445862503 0.368901752954259 5545000 692.581188752817 -2795.96645578163 2062.38851490747 -733.577940874161 -171.933824230209 0.356896664359178 5545500 695.191404960246 -2698.46615127249 2070.16129305254 -628.304858219952 339.684550832991 0.350086078304648 5546000 708.240301128648 -2656.13420305181 2109.01867761188 -547.115525439934 302.87008404309 0.343895276912055 5546500 747.053840195069 -2662.86066900867 2224.59876914981 -438.261899858862 216.74197857513 0.344494535350114 5547000 692.390038010642 -2762.38656963447 2061.81930063818 -700.567268996292 491.532507285396 0.348684184707883 5547500 728.267200602841 -2814.33290820031 2168.65536445167 -645.677543748639 401.677682152848 0.351907424203379 5548000 702.743230871944 -2883.58898455947 2092.64934106741 -790.939643492065 71.0558255571527 0.348597956081751 5548500 666.267128973408 -2743.41976456231 1984.02973827455 -759.390026287753 218.947206721298 0.344333190359034 5549000 688.026280601619 -2819.85586009432 2048.82477622954 -771.031083864777 -274.998374181344 0.342949740086876 5549500 650.166872904964 -2750.68556060935 1936.08592498326 -814.599635626095 135.701735980933 0.345433873567484 SHAKE stats (type/ave/delta/count) on step 5550000 Bond: 1 0.957178 1.87079e-07 1000 Angle: 1 104.52 1.38004e-05 500 5550000 673.017238845762 -2838.85247994948 2004.13041282532 -834.722067124161 48.2611110317896 0.353934328617567 5550500 706.469195865393 -2887.82338891694 2103.74462857193 -784.078760345012 -86.363196620142 0.363913682766829 5551000 684.016518476749 -2845.59893432709 2036.88438932886 -808.714544998231 52.0052378038768 0.372679314742624 5551500 696.507750004619 -2907.61450034493 2074.08114381554 -833.533356529388 324.772624860905 0.375666267160767 5552000 680.923501849712 -2982.48136805663 2027.67391397722 -954.80745407941 30.2614980290662 0.369732710646337 5552500 686.919075822363 -2903.12405773652 2045.52770946326 -857.596348273254 -57.2007322855862 0.353679363125792 5553000 680.441561837918 -2799.16768484221 2026.2387789182 -772.92890592401 693.880246563634 0.342899983151334 5553500 683.5168015868 -2778.60021662764 2035.39631776228 -743.203898865361 262.264325835204 0.338301426016596 5554000 680.37334910637 -2718.16342762333 2026.03565305166 -692.127774571672 99.8399774854981 0.335571808622338 5554500 699.583213377746 -2765.10205770223 2083.23934857443 -681.862709127797 69.4894885325097 0.331386695614446 5555000 681.182898369554 -2704.88302286097 2028.44635251875 -676.436670342225 120.602666181654 0.325327992586873 5555500 694.21614806446 -2738.13873321881 2067.25714455181 -670.881588667004 -94.8830242452635 0.32759452385829 5556000 698.148908927891 -2739.21267177467 2078.96823484466 -660.24443693001 -48.6944904970579 0.329092541556042 5556500 698.331937592902 -2712.1707830066 2079.51326295508 -632.65752005152 445.10352073408 0.327287415852569 5557000 713.320334935045 -2714.16256210433 2124.14615082051 -590.016411283822 258.618068170704 0.319174074254471 5557500 682.960775560921 -2679.23027141459 2033.74056720424 -645.489704210351 -155.137688247009 0.305402004147427 5558000 708.077377412834 -2600.28771019422 2108.53351860705 -491.754191587173 -152.053691273856 0.293329629702217 5558500 706.81636597512 -2547.29370132729 2104.77844187591 -442.515259451376 149.31204373432 0.288781070512277 5559000 714.901410158668 -2513.69257935338 2128.85432285197 -384.838256501411 -91.3048938710031 0.288445194496619 5559500 721.704588504806 -2678.87204421482 2149.11302625569 -529.759017959124 477.722549937485 0.287260908266441 SHAKE stats (type/ave/delta/count) on step 5560000 Bond: 1 0.957207 9.04133e-08 1000 Angle: 1 104.52 1.2286e-05 500 5560000 718.935058162647 -2588.49765701492 2140.86583782188 -447.631819193031 73.9578117292152 0.283267560010794 5560500 710.696869807974 -2515.38586375878 2116.33391965512 -399.051944103654 43.3571894808067 0.280454460635205 5561000 683.718235113385 -2460.71344522776 2035.99615240765 -424.717292820115 104.190649177566 0.277624579473999 5561500 701.988722751513 -2414.7443859092 2090.40254472461 -324.341841184592 148.741273746695 0.275016017825999 5562000 742.294733720117 -2533.67582580613 2210.42696273266 -323.248863073467 159.411526256844 0.274873660319724 5562500 719.332382101652 -2544.09764678899 2142.04900066518 -402.048646123808 29.3906793421058 0.275193289025168 5563000 729.265987053831 -2652.78765343883 2171.6295799499 -481.158073488939 59.1327899202788 0.27709854172279 5563500 721.933352278837 -2623.955176776 2149.79424571105 -474.160931064953 289.45924234676 0.28658219346376 5564000 734.442638733677 -2661.10135478591 2187.04476468718 -474.056590098733 325.832745355814 0.297982121938888 5564500 730.145531867793 -2642.57691314623 2174.24871421476 -468.328198931472 396.880699906049 0.303245903024554 5565000 717.530369376139 -2667.0378053036 2136.68291448039 -530.354890823207 130.150759948332 0.305998869907338 5565500 688.594744180956 -2674.78030649809 2050.51756369794 -624.262742800151 215.074146775184 0.310572518499699 5566000 707.213617202027 -2749.9990770154 2105.961388195 -644.037688820395 256.198659135482 0.310450376983139 5566500 703.406244997982 -2732.18769614982 2094.62368391842 -637.564012231396 137.885393377704 0.306241289200708 5567000 696.402538210218 -2714.1022671573 2073.76784105778 -640.334426099518 241.209685983249 0.296525547787731 5567500 676.718411090394 -2632.71812559752 2015.15187175748 -617.566253840044 80.7208682146236 0.290546619725667 5568000 698.865935940261 -2601.21632249503 2081.10341884793 -520.112903647093 41.5609316971079 0.290476618248178 5568500 685.787821413718 -2676.36648323674 2042.15902700738 -634.207456229365 320.084976836665 0.292849325741502 5569000 729.568224196383 -2803.85737983941 2172.52959055039 -631.327789289027 -108.708629253236 0.294059883688517 5569500 721.483006123344 -2831.0929831524 2148.45319176112 -682.639791391278 384.303326314848 0.299818452400361 SHAKE stats (type/ave/delta/count) on step 5570000 Bond: 1 0.957198 6.09556e-07 1000 Angle: 1 104.52 4.69267e-05 500 5570000 713.122816961283 -2795.58194138944 2123.55797602282 -672.023965366621 3.26872988917114 0.299332388238565 5570500 720.423052415757 -2793.33597327886 2145.29683061767 -648.039142661186 -64.902650617496 0.303794723827047 5571000 713.933331561183 -2796.45132425299 2125.97155009781 -670.479774155177 355.498421008749 0.312446911917815 5571500 693.642535686027 -2717.24875238472 2065.54902483891 -651.699727545802 287.653711503902 0.3160324222141 5572000 703.689948869928 -2807.33982948776 2095.46850560379 -711.87132388397 428.942546972131 0.321034509975819 5572500 704.199486578647 -2767.93634136098 2096.98582189167 -670.950519469303 54.1712729124594 0.318963131848992 5573000 696.622472259704 -2721.73249252055 2074.4227671012 -647.309725419343 117.510781372923 0.313304496671154 5573500 722.9419965523 -2690.36734963208 2152.79781612127 -537.569533510815 254.08579073742 0.305606249990198 5574000 713.926305741528 -2644.72172823108 2125.95062840661 -518.771099824475 -49.6159004074512 0.29741535451664 5574500 724.476944429457 -2646.92953561959 2157.36862879167 -489.560906827927 153.179066081584 0.301265926121784 5575000 715.229974941034 -2557.10971969584 2129.83273266812 -427.276987027718 384.537639790656 0.301098757511948 5575500 692.635031224479 -2632.81012253118 2062.54884859393 -570.26127393725 273.384344175079 0.303186693411405 5576000 698.06896183195 -2686.98029419169 2078.73016604472 -608.250128146964 212.38507624548 0.314484184044215 5576500 697.307397095655 -2729.84787413396 2076.46235630487 -653.38551782909 127.757586447136 0.328588618366889 5577000 716.355128774179 -2765.2130994811 2133.1832486519 -632.029850829204 -37.200063274737 0.337699086634478 5577500 728.464887821356 -2813.01009420164 2169.24404323133 -643.766050970307 402.2181421529 0.343159518310528 5578000 729.196513220881 -2777.28674886368 2171.42269873873 -605.864050124957 435.698193917776 0.347355219878354 5578500 713.347884239919 -2827.61622916577 2124.2281879461 -703.38804121967 304.661266005106 0.350568880545236 5579000 718.087514111617 -2816.49371020306 2138.34199636458 -678.151713838478 -55.5201138529983 0.345284076735075 5579500 750.299760561191 -2708.62054589737 2234.2645657266 -474.355980170772 232.114776680854 0.333992772318752 SHAKE stats (type/ave/delta/count) on step 5580000 Bond: 1 0.95722 5.68831e-07 1000 Angle: 1 104.52 2.47631e-05 500 5580000 736.056954079975 -2729.94694591515 2191.85192012788 -538.095025787268 297.491729032289 0.322637800442263 5580500 697.950128370283 -2626.78638232948 2078.37630028788 -548.410082041592 105.292376899548 0.316890614318886 5581000 691.331618086151 -2690.79279547489 2058.66750683889 -632.125288636002 246.552585501971 0.318445298714768 5581500 716.463944859844 -2702.68913415602 2133.50728437357 -569.181849782451 -21.9301618132851 0.321654910970052 5582000 685.09296020771 -2804.68384340906 2040.08984899042 -764.593994418639 116.871158472257 0.327194220714893 5582500 718.900423331742 -2708.22072101625 2140.76270120969 -567.45801980656 -11.5600036206034 0.329076673933575 5583000 686.537714819774 -2688.81533042202 2044.39208151878 -644.423248903249 510.932117561954 0.332173423339167 5583500 706.245613988457 -2737.71686998829 2103.07883992127 -634.638030067023 524.645366143003 0.335721924243195 5584000 714.829263465644 -2812.7891621502 2128.63948231992 -684.149679830283 446.517924301437 0.349815204469521 5584500 722.309834438889 -2765.41129716653 2150.91534529557 -614.495951870965 445.746478378086 0.361978196827158 5585000 714.859867276969 -2820.74271221852 2128.73061524414 -692.012096974383 275.804355985504 0.372691654590843 5585500 704.349773987998 -2864.46721623537 2097.43335213363 -767.033864101733 27.6115156515059 0.382491120579727 5586000 720.128941135872 -2942.23066029751 2144.42101744863 -797.809642848877 -67.424911653005 0.395527829335222 5586500 728.376148414918 -3004.77143799909 2168.9797924321 -835.79164556699 420.146482037846 0.4008186763604 5587000 709.214329541379 -2952.12328392101 2111.91916789985 -840.20411602116 18.6732278705 0.40080792949371 5587500 710.446038445119 -3123.10477702365 2115.58698668852 -1007.51779033513 511.819666997135 0.410949553319201 5588000 711.829837640517 -3105.02079144082 2119.70770439479 -985.313087046024 359.507538427938 0.414230599236516 5588500 730.004169854093 -2954.87686454508 2173.82776227694 -781.049102268133 232.994913557136 0.410600923932819 5589000 700.925541092501 -2982.14266044642 2087.23657129302 -894.906089153398 -31.7390450052336 0.409143599721569 5589500 689.272316086821 -2973.80338258072 2052.53525713139 -921.268125449328 393.044747870691 0.416857585974176 SHAKE stats (type/ave/delta/count) on step 5590000 Bond: 1 0.957162 8.72478e-08 1000 Angle: 1 104.52 6.27778e-06 500 5590000 736.729463358582 -3131.84503843036 2193.85453792186 -937.9905005085 126.741156934377 0.443879571071663 5590500 732.738620902881 -3128.55783311884 2181.97049056524 -946.587342553601 -500.441559117012 0.459722231967016 5591000 725.795179677452 -3083.02131109895 2161.29410825828 -921.727202840671 114.855097103135 0.473692679629201 5591500 732.967482392846 -3167.5230541573 2182.65200100195 -984.871053155351 548.456750528486 0.485888065463151 5592000 687.534287156562 -3227.46371921567 2047.35970376299 -1180.10401545268 217.584297739373 0.494934197041259 5592500 678.758387608667 -3155.1571850879 2021.22657348241 -1133.93061160549 933.987043864203 0.499022229757026 5593000 698.406510954492 -3198.02651693131 2079.73532969174 -1118.29118723957 353.701411871818 0.502646928204549 5593500 744.21797557083 -3259.37956753166 2216.15404855121 -1043.22551898045 124.379760142984 0.502613807400053 5594000 737.960364882245 -3188.90839880284 2197.51995247052 -991.388446332323 669.180990037213 0.503872799197103 5594500 707.03090717741 -3186.3387386576 2105.41730894126 -1080.92142971634 444.012863321505 0.494678728091243 5595000 693.863326951344 -3085.99950864674 2066.2065035247 -1019.79300512204 186.303214761843 0.482563351460111 5595500 685.925398474794 -3258.62195470243 2042.5687080026 -1216.05324669983 268.984241653725 0.48293167688439 5596000 703.327522679992 -3266.33492435687 2094.38926229808 -1171.94566205879 399.273464348185 0.478183040937149 5596500 737.228513340387 -3125.34170151045 2195.34062354987 -930.001077960578 99.3665580039404 0.466609088362107 5597000 710.111589141634 -3124.44948845777 2114.59105377332 -1009.85843468445 253.080269468831 0.451874012512637 5597500 719.232791343988 -3142.93325809873 2141.75243639498 -1001.18082170375 338.77349485974 0.44584973127171 5598000 699.298681868539 -3078.65984473079 2082.39206232663 -996.267782404163 -213.159390786424 0.439019382814029 5598500 705.402875700084 -3059.89353703958 2100.56930920452 -959.32422783506 -315.001393282763 0.445829143249247 5599000 691.856526115117 -3227.86887424823 2060.23059331583 -1167.63828093241 -461.18833692888 0.468313725443757 5599500 704.211064590614 -3257.99149982931 2097.02029923425 -1160.97120059506 311.084421847838 0.48131842763372 SHAKE stats (type/ave/delta/count) on step 5600000 Bond: 1 0.957197 3.15897e-07 1000 Angle: 1 104.52 2.60596e-05 500 5600000 696.55981043981 -3370.28672385201 2074.23617090169 -1296.05055295032 475.346511660167 0.487525153672283 5600000 696.55981 -3370.2867 2074.2362 -1296.0506 475.34651 0.48752515 15.245717 14.765112 15.182382 5600500 714.910254450545 -3265.43604958641 2128.88065964293 -1136.55538994348 -29.425854719904 0.492886983467323 5601000 712.770408562535 -3303.0851979478 2122.50856398862 -1180.57663395918 24.542295058802 0.497817240324439 5601500 718.859756032365 -3278.47492401631 2140.6416009365 -1137.83332307981 304.397991952523 0.507352598996561 5602000 701.177947044367 -3390.58387014793 2087.98819311683 -1302.5956770311 657.626776042748 0.516247868578889 5602500 733.062882761928 -3240.34746186997 2182.93608701051 -1057.41137485946 465.513419402847 0.511644995201298 5603000 704.780677717349 -3244.63192036811 2098.7165098585 -1145.91541050961 240.889576755998 0.491527059163609 5603500 702.704474403021 -3168.22859525371 2092.53393092101 -1075.6946643327 373.713835603257 0.481897721475167 5604000 706.376587177526 -3221.04094123971 2103.46885571333 -1117.57208552639 -62.2548457386334 0.475924874726171 5604500 673.718365089852 -3127.78184012246 2006.21824705587 -1121.56359306659 18.1634747117827 0.466874911683354 5605000 674.951435734044 -3071.96511280791 2009.89012087507 -1062.07499193284 -355.700932602048 0.452335465373731 5605500 704.809240246247 -3089.31951209317 2098.80156419222 -990.517947900953 343.860259977862 0.443130733757798 5606000 695.635832974652 -3018.95758902538 2071.48472378889 -947.472865236491 2.14695603188378 0.435611605064825 5606500 701.963185368857 -3054.67900794827 2090.32649875982 -964.352509188443 346.86672671323 0.432243955688995 5607000 719.656139134024 -3058.14323613219 2143.01309382282 -915.130142309364 68.236895343064 0.419129652509367 5607500 704.083807872894 -2849.35923388046 2096.64135045924 -752.717883421219 148.700588316474 0.405313144236277 5608000 698.103510526422 -2850.70204979048 2078.83304615732 -771.86900363316 -49.1312339601939 0.395945014227604 5608500 702.46202090427 -2887.47930763756 2091.8119458031 -795.667361834455 -265.063145246021 0.394347165261198 5609000 694.01893975612 -2890.93437009768 2066.66989188487 -824.264478212804 -156.407270789896 0.401539111136971 5609500 705.528306944153 -2979.07705967438 2100.94282203072 -878.134237643657 -88.6231505639117 0.408022865924141 SHAKE stats (type/ave/delta/count) on step 5610000 Bond: 1 0.957207 1.55104e-07 1000 Angle: 1 104.52 1.53462e-05 500 5610000 693.626548368708 -3004.0425057843 2065.50141733793 -938.54108844637 107.648882413125 0.407386830502896 5610500 680.21931713405 -2994.42711962748 2025.5769721406 -968.850147486883 -173.153880932113 0.404120807035626 5611000 676.501730580727 -2981.60633691605 2014.50663420007 -967.099702715989 -1.99101473559495 0.40728298823898 5611500 694.748637614137 -3034.86568217628 2068.8428075028 -966.022874673473 -72.2512764024831 0.415959512529917 5612000 680.037489864805 -3105.80214190212 2025.03552158162 -1080.7666203205 93.7816835068471 0.438262454504412 5612500 673.11040980361 -3139.92193000478 2004.40786002792 -1135.51406997686 243.636831574705 0.446147085835801 5613000 665.310820858688 -3125.8934181635 1981.18201600814 -1144.71140215537 -43.9459869489217 0.449474279314972 5613500 652.92844031214 -3138.96052469233 1944.30940115644 -1194.65112353589 -182.638157471496 0.454120128363132 5614000 694.15282982335 -3204.39438626912 2067.06859364201 -1137.32579262712 -425.88470003715 0.452839201574708 5614500 693.291668774761 -3192.0389407676 2064.50420309122 -1127.53473767639 -23.2078531209412 0.447211611996711 5615000 723.521775387206 -3175.11959302785 2154.52429848856 -1020.59529453929 297.914917020238 0.439876284812566 5615500 716.524201144547 -3064.03540980938 2133.68671730005 -930.348692509334 -155.575972054511 0.435374203133944 5616000 709.105937144748 -3076.61041365864 2111.59639385178 -965.014019806868 131.507572978029 0.452096658406059 5616500 695.438988592534 -3082.50551848511 2070.8985548321 -1011.60696365301 528.742015509989 0.468985176513965 5617000 700.382986225279 -3101.05219121881 2085.62093554513 -1015.43125567368 8.31019417940665 0.468254545571869 5617500 701.674805852654 -3117.81945543651 2089.46775380427 -1028.35170163224 960.1473693688 0.473068890817175 5618000 736.722706793191 -3101.00632584056 2193.83441802388 -907.171907816688 296.374611034424 0.468938058668866 5618500 685.683939906062 -3177.24622067293 2041.84968561639 -1135.39653505653 -65.4582885843609 0.459947691905564 5619000 692.554870425044 -3086.39737348697 2062.31014342148 -1024.08723006548 362.753254706627 0.457086742459443 5619500 705.337660875794 -3157.28872157279 2100.37511059387 -1056.91361097891 258.031786827355 0.458246284965454 SHAKE stats (type/ave/delta/count) on step 5620000 Bond: 1 0.957202 2.60702e-07 1000 Angle: 1 104.52 2.62652e-05 500 5620000 691.984358738625 -3079.15128110793 2060.61125703993 -1018.540024068 343.366514684637 0.455091884620846 5620500 700.498549534279 -3046.36762951164 2085.96506334574 -960.402566165899 227.302689781164 0.442291573673434 5621000 738.427606005518 -2981.99104896493 2198.91131674951 -783.079732215424 263.122764133589 0.435734772710467 5621500 728.649752095243 -3006.25536729338 2169.79453747153 -836.460829821846 329.194087744377 0.42876457452671 5622000 735.166994449174 -3031.04782078666 2189.20177231691 -841.846048469752 357.536613450762 0.424823623596771 5622500 735.969645156445 -2907.76073363644 2191.59192906249 -716.168804573952 522.364044109733 0.420839397381173 5623000 726.739409369272 -2911.51607691545 2164.10586304381 -747.410213871643 178.647639079056 0.409389470412087 5623500 680.370292106319 -2925.97522989428 2026.02654982752 -899.948680066757 -121.129426035132 0.403098017695481 5624000 684.125932562498 -3013.10859359335 2037.21020579267 -975.898387800684 512.996988119232 0.406341030327152 5624500 714.398992340245 -3016.81862455275 2127.3582083816 -889.460416171155 -70.2716989312769 0.402291533861909 5625000 698.704135250528 -2969.60807076305 2080.621604023 -888.986466740046 274.869534503264 0.392542052310196 5625500 724.293102426549 -2722.09691867842 2156.82117869988 -565.275739978544 275.075372491713 0.383272910284343 5626000 693.039709067566 -2843.69534361229 2063.75391010784 -779.941433504447 -50.2611572109881 0.376719417799535 5626500 715.724434229357 -2898.13073483412 2131.30514799485 -766.825586839271 -90.045162647603 0.371254243644483 5627000 675.316778527646 -2768.51774755836 2010.97804932846 -757.539698229901 -92.6884580842003 0.361401761741098 5627500 688.696345428324 -2770.77989723562 2050.82011486317 -719.959782372458 -240.986062470511 0.353043836204266 5628000 698.036745345788 -2783.96644178296 2078.63423085022 -705.332210932743 105.091481551927 0.352656070557219 5628500 720.26004343272 -2789.50109220532 2144.81141770161 -644.68967450371 500.795495824465 0.358035306399853 5629000 705.847668638244 -2759.09900531578 2101.8938266215 -657.20517869428 223.236127854927 0.366161714699394 5629500 714.219145631205 -2865.66129223819 2126.82265559271 -738.838636645481 -124.625296340649 0.372090777679365 SHAKE stats (type/ave/delta/count) on step 5630000 Bond: 1 0.9572 2.21249e-07 1000 Angle: 1 104.52 1.82673e-05 500 5630000 704.470062560491 -2862.56833498755 2097.79155096203 -764.77678402552 -205.026713652275 0.373321913038842 5630500 711.200132388849 -2855.89959894674 2117.83254968383 -738.06704926291 47.2314155477234 0.370581952209107 5631000 685.884071489511 -2856.23842441069 2042.44564329742 -813.792781113273 162.359971942442 0.366842883204008 5631500 683.376606364633 -2813.64131030328 2034.97884033041 -778.662469972877 462.69325364416 0.358306434643154 5632000 686.384463573374 -2647.97269519772 2043.93572547619 -604.036969721534 589.468771503454 0.344502780532058 5632500 705.735430194813 -2680.56179505258 2101.55959970281 -579.002195349778 281.155322303872 0.332836161594328 5633000 719.086954381094 -2633.49657294068 2141.31815882261 -492.178414118062 -12.6574098771604 0.325735871650469 5633500 716.088518194912 -2614.02636148968 2132.38932787328 -481.6370336164 290.526058671469 0.31773781130389 5634000 726.140284316155 -2652.79930804685 2162.32177094225 -490.4775371046 517.335777974496 0.311916737362094 5634500 719.559289500495 -2593.18010144083 2142.72469215222 -450.455409288605 311.281668580152 0.304760705937013 5635000 736.03864502062 -2597.75653236107 2191.79739887558 -405.959133485488 284.52756153914 0.296287024595499 5635500 692.311878296856 -2594.01150730345 2061.58655435708 -532.424952946364 160.524858304353 0.292015323305818 5636000 711.717382871666 -2600.88720390152 2119.37283329594 -481.514370605583 127.515412083402 0.289526577056405 5636500 717.159300865245 -2499.28489677852 2135.57793581863 -363.706960959898 42.3271573670517 0.291021924225745 5637000 696.522304174388 -2500.70713300849 2074.12448364784 -426.582649360655 361.25002849708 0.29639228123729 5637500 671.378954991221 -2537.55105814461 1999.25188325993 -538.299174884673 254.240777589405 0.303818444056155 5638000 701.43548177519 -2694.0799465629 2088.75508756858 -605.324858994319 -48.3862492231751 0.315576211441799 5638500 735.524019336644 -2760.81464328041 2190.26493146621 -570.549711814205 210.214114563204 0.322956984174252 5639000 684.04204708077 -2680.84378789277 2036.96040915237 -643.883378740394 474.2818677979 0.325302159473682 5639500 699.613816800989 -2746.63461923017 2083.33048034301 -663.304138887166 407.91101215056 0.326253041957511 SHAKE stats (type/ave/delta/count) on step 5640000 Bond: 1 0.957207 1.21749e-07 1000 Angle: 1 104.52 1.64521e-05 500 5640000 714.144206280237 -2864.96480659759 2126.59949900217 -738.365307595418 221.423361162424 0.327532969400523 5640500 671.501568463282 -2819.11219941139 1999.61700524225 -819.495194169145 260.681953989245 0.320319140520918 5641000 691.650822456593 -2830.19418111155 2059.61804294671 -770.576138164846 479.152942784119 0.316765755263188 5641500 689.419098348789 -2761.47419937269 2052.97234964299 -708.501849729703 89.4433059758171 0.307666556773389 5642000 682.167871378209 -2721.49795974089 2031.37943394448 -690.118525796407 533.968761256251 0.301639414046882 5642500 666.515012178915 -2660.01061498625 1984.767892132 -675.242722854246 -57.7631564739362 0.297775655959641 5643000 702.561141462028 -2593.59270046675 2092.10710989827 -501.485590568473 74.0933533415982 0.30047568246599 5643500 717.298393021087 -2657.77283351239 2135.99212850734 -521.780705005049 109.851355860123 0.303906961618994 5644000 713.155399080509 -2690.71485254648 2123.65500001015 -567.059852536329 165.202387143887 0.311328761436956 5644500 688.263942155161 -2739.57884559025 2049.53249175289 -690.046353837358 357.170403865534 0.323286624473836 5645000 718.3571938797 -2835.46095639699 2139.1450566634 -696.315899733584 347.100498422941 0.332717101038094 5645500 738.433782840636 -2888.82199462467 2198.92971030974 -689.892284314933 -103.906277487411 0.337800722948339 5646000 735.611744194641 -2816.571918458 2190.52616111342 -626.045757344581 287.547852266229 0.341352337861385 5646500 728.484383738802 -2759.24736919958 2169.30209874436 -589.945270455217 240.916345688666 0.33811692297779 5647000 707.816420605035 -2736.71616922949 2107.75643379442 -628.95973543507 217.555539585685 0.339086854752762 5647500 716.675723688826 -2803.87258443864 2134.13792556291 -669.734658875723 -31.2480614836253 0.342519430769329 5648000 713.740028306542 -2919.11922300668 2125.39592601396 -793.72329699272 329.507120662862 0.352558787270258 5648500 712.313847502947 -2943.90446962279 2121.14900311556 -822.755466507234 783.031383548135 0.364624300354257 5649000 727.30437971922 -2846.30515851172 2165.78824827159 -680.51691024013 -197.252457814453 0.367335272341998 5649500 690.120980470052 -2885.45843546201 2055.06243474669 -830.396000715324 -194.661355697464 0.372687234318945 SHAKE stats (type/ave/delta/count) on step 5650000 Bond: 1 0.957196 1.38511e-07 1000 Angle: 1 104.52 1.50281e-05 500 5650000 708.201624753225 -2803.73297876221 2108.90350597025 -694.829472791965 365.639260281682 0.373429271284444 5650500 709.701476991758 -2825.47723330716 2113.36980982176 -712.1074234854 358.382075526242 0.372104947759428 5651000 740.502013990592 -2850.30571927991 2205.08854950305 -645.217169776862 333.248958160441 0.372254003099781 5651500 690.302154364702 -2810.27170559668 2055.60193966769 -754.66976592899 393.243606606321 0.366894740711602 5652000 726.955805433704 -2805.12042960446 2164.75025357189 -640.370176032572 -3.32094464948647 0.35846809428425 5652500 738.152006405067 -2838.08747150629 2198.09062820077 -639.99684330552 331.085652078314 0.357675282695664 5653000 716.544383123755 -2783.40529643213 2133.74681578785 -649.658480644279 402.124150989859 0.359154090623772 5653500 681.632931882093 -2863.79063581379 2029.78647547134 -834.00416034245 -5.95752852792054 0.355095396156419 5654000 706.608812365571 -2708.98859427767 2104.16038266854 -604.828211609128 -179.073636742269 0.339583639713685 5654500 688.281590201772 -2681.03750126808 2049.58504462212 -631.452456645961 181.651022032736 0.326645314089738 5655000 686.107237937151 -2865.19364146035 2043.11019487058 -822.083446589768 156.837150941178 0.325032944267276 5655500 686.991286364501 -2879.63502899549 2045.74274012708 -833.892288868418 130.543861358836 0.321829783390209 5656000 693.50813486808 -2797.20958569001 2065.14880215336 -732.060783536649 292.640751140102 0.315148173673197 5656500 683.525793309636 -2710.38528921919 2035.42309357745 -674.96219564174 -98.111105139626 0.301420197577209 5657000 688.100139550018 -2727.82645997519 2049.04471556572 -678.781744409474 -159.420023490643 0.299191372255928 5657500 677.40335867263 -2658.38049307228 2017.1915286957 -641.188964376588 223.908748955057 0.30452000322374 5658000 684.144583630133 -2698.22695533554 2037.26574548723 -660.96120984831 103.460147364742 0.312037727421549 5658500 675.879994381806 -2730.70875081615 2012.65520996738 -718.053540848765 70.3943031938719 0.321072490385639 5659000 712.631283862275 -2832.01875302386 2122.09427438819 -709.92447863567 136.549573064918 0.33021666601089 5659500 696.192776901231 -2753.77814063226 2073.14320769847 -680.634932933787 -106.9040465903 0.334339036109204 SHAKE stats (type/ave/delta/count) on step 5660000 Bond: 1 0.957194 6.57581e-08 1000 Angle: 1 104.52 6.44567e-06 500 5660000 698.261058459876 -2763.05983796292 2079.30219700025 -683.757640962668 171.639307809514 0.336287460586196 5660500 694.724182541521 -2876.67155368286 2068.7699844725 -807.901569210362 97.1157443737257 0.340048014340619 5661000 696.47541723335 -2806.15739577454 2073.98486234385 -732.172533430695 29.5555542579632 0.345087663573827 5661500 721.962892830966 -2839.87390750666 2149.88221243094 -689.991695075715 372.755065238521 0.364829165456893 5662000 705.161432583244 -3001.0779158576 2099.85033283141 -901.227583026191 72.0873856781138 0.388789707238276 5662500 672.74124972617 -3075.49054337274 2003.30856435509 -1072.18197901765 912.238379620893 0.398386219887681 5663000 701.341374619239 -2942.51235780587 2088.4748525279 -854.037505277973 649.148581346697 0.39302737249163 5663500 704.199256855882 -2908.7251792997 2096.9851378165 -811.740041483193 2.46239247010503 0.385847932168889 5664000 711.914222155382 -2879.10280811118 2119.95898707056 -759.143821040623 159.194578214297 0.388991648945025 5664500 705.655504077304 -2952.02922083206 2101.32159337305 -850.707627459008 579.145268834829 0.39865071811527 5665000 699.983575698168 -2918.52869671828 2084.43155919876 -834.097137519518 348.662952154297 0.393457436406209 5665500 685.165935603125 -2911.15234952333 2040.30715725668 -870.845192266642 -220.157220393119 0.384835950881278 5666000 688.549485727575 -2845.11367670345 2050.38279175211 -794.730884951347 -174.408017555532 0.386605749580157 5666500 695.952054815329 -2912.93347481802 2072.42637843237 -840.507096385647 198.959948990726 0.396096166147659 5667000 700.715913145091 -2898.86336980206 2086.61233506172 -812.251034740341 68.3493521947033 0.40178394135135 5667500 681.198793842876 -2894.44077334357 2028.49368652399 -865.947086819584 -21.974820019713 0.402309349862712 5668000 694.63953577493 -3055.51136664068 2068.51792085588 -986.993445784802 595.751175316479 0.413563159014355 5668500 701.597681423304 -3098.02123539882 2089.23809042344 -1008.78314497538 300.295892641131 0.422643013579942 5669000 705.3433498428 -3175.99224786457 2100.39205136617 -1075.6001964984 258.469337709289 0.430946764382381 5669500 660.810585959826 -3088.73949343193 1967.78108493966 -1120.95840849227 91.3356719723102 0.429011834962056 SHAKE stats (type/ave/delta/count) on step 5670000 Bond: 1 0.957203 1.50614e-07 1000 Angle: 1 104.52 1.0187e-05 500 5670000 680.494204835328 -3139.84657434203 2026.39554077517 -1113.45103356687 -35.089028256037 0.429356678980585 5670500 673.15892114601 -3123.84440512068 2004.55231852179 -1119.2920865989 127.267973958915 0.430275233882711 5671000 720.485258329765 -3019.03788870026 2145.4820692073 -873.555819492954 159.014892396359 0.423875480265767 5671500 709.770657693032 -3092.67971260454 2113.57581813685 -979.103894467688 182.627506859883 0.416709764230932 5672000 700.390518525381 -2966.02364343862 2085.64336544862 -880.380277990004 143.443305438157 0.406732674042684 5672500 694.829612670846 -2944.26346015111 2069.08393739438 -875.17952275673 -254.843091994317 0.401727534599565 5673000 686.763706616977 -2975.42686215231 2045.06504650048 -930.36181565183 361.926780098461 0.414870818491269 5673500 731.707122632719 -3034.04684273432 2178.89886485539 -855.147977878933 665.261778466069 0.425199247785244 5674000 759.75516945641 -3084.84866375456 2262.42115881046 -822.4275049441 290.715380088539 0.423090657690092 5674500 729.515776030637 -3102.57328264488 2172.37340886885 -930.199873776035 73.377689184444 0.42266710778029 5675000 728.690497272457 -3177.20455715089 2169.91586965163 -1007.28868749926 253.996411277589 0.421648113869032 5675500 718.187072735715 -3074.24412569217 2138.63846494651 -935.605660745665 318.499821242788 0.420507716940878 5676000 706.656470814488 -2949.58724249196 2104.30230139125 -845.284941100703 2.40880578013573 0.419148445166811 5676500 754.589745186968 -3051.05647311066 2247.03940738417 -804.017065726491 601.625948902976 0.431905984832036 5677000 674.615754247935 -3065.93934075106 2008.89051873042 -1057.04882202063 98.4028877379262 0.436712592572754 5677500 702.266747574382 -3109.21248034955 2091.23045517158 -1017.98202517797 -67.0308816138681 0.441232130499 5678000 693.942721695422 -3109.42633943896 2066.44292751511 -1042.98341192385 -763.609484688299 0.44452440832855 5678500 694.947357985769 -3226.07334339445 2069.43456283602 -1156.63878055843 -122.319054019975 0.45193268269287 5679000 701.92684284388 -3082.4708675699 2090.21827692629 -992.252590643605 265.517444167886 0.454697491137749 5679500 698.412278076173 -3096.40204915029 2079.75250319532 -1016.64954595497 59.034467416942 0.451427672504237 SHAKE stats (type/ave/delta/count) on step 5680000 Bond: 1 0.957198 9.9554e-07 1000 Angle: 1 104.52 0.00010913 500 5680000 724.91317944463 -3166.2774437153 2158.66766217534 -1007.60978153996 270.059187587643 0.450430786186287 5680500 722.193939344343 -3167.2983215479 2150.57022949426 -1016.72809205364 430.89172970613 0.454139993493923 5681000 690.833742682525 -3241.54905397322 2057.18491890412 -1184.3641350691 41.2451650980294 0.457955495001829 5681500 707.007358417277 -3177.12019570349 2105.34718475478 -1071.77301094872 97.7860425211904 0.45431091909974 5682000 708.100921269819 -3159.7078460662 2108.6036281928 -1051.1042178734 416.251572131322 0.451864634397603 5682500 695.470101611479 -3211.85250916277 2070.99120408966 -1140.86130507311 155.577232922866 0.449292732174215 5683000 703.916699687602 -3268.81188278619 2096.14373081884 -1172.66815196735 99.8855086885936 0.456634933259023 5683500 667.90264607733 -3264.74195411893 1988.90002892905 -1275.84192518988 324.147999417203 0.466389899952257 5684000 684.605269495366 -3175.80257139315 2038.63758932715 -1137.164982066 -103.499857979579 0.464340229948647 5684500 711.735412807409 -3197.937141396 2119.42652336579 -1078.51061803021 111.703784965054 0.462873572963235 5685000 724.501350347263 -3179.21029139563 2157.44130544734 -1021.7689859483 153.838684841036 0.462557327771409 5685500 705.823384059906 -3191.83564504959 2101.82151129405 -1090.01413375555 377.143976458626 0.469218424662555 5686000 749.390635543967 -3194.50458706621 2231.55734666754 -962.947240398677 -532.315719828683 0.468497588344988 5686500 696.84758508946 -3088.39657855881 2075.09311466794 -1013.30346389087 371.62395185506 0.477532933832236 5687000 741.678568148139 -3191.00724609463 2208.59212687578 -982.415119218856 376.170557168376 0.497418170296359 5687500 687.170440104781 -3321.90347023177 2046.27622937333 -1275.62724085845 346.005252773127 0.51162805271124 5688000 683.847013813229 -3332.36449041248 2036.37963338553 -1295.98485702696 651.71624425546 0.519586684569594 5688500 730.271695920959 -3276.87714223501 2174.62440922131 -1102.2527330137 243.171905644916 0.511360864131331 5689000 699.426892806498 -3154.36404938387 2082.77385260657 -1071.5901967773 27.4853842550055 0.49275310437169 5689500 698.46058477385 -3145.27370601299 2079.89635229214 -1065.37735372084 437.863714730057 0.487444832892101 SHAKE stats (type/ave/delta/count) on step 5690000 Bond: 1 0.957214 9.06289e-08 1000 Angle: 1 104.52 6.85677e-06 500 5690000 697.110457847019 -3236.27533012507 2075.87590485179 -1160.39942527328 526.897792369661 0.480899415514552 5690500 712.357035136561 -3168.42356929879 2121.27760851374 -1047.14596078505 117.938380792117 0.466438479031158 5691000 684.920442666139 -3070.71010525316 2039.57612121073 -1031.13398404243 412.200046452327 0.458251545854496 5691500 703.33279770146 -3097.46379609755 2094.40497041125 -1003.0588256863 249.495194619857 0.457872255707692 5692000 684.18436044616 -3070.25130380362 2037.38419405307 -1032.86710975055 -144.300258981893 0.454766642519782 5692500 701.568018170575 -3003.10496455125 2089.14975832211 -913.955206229136 -118.552204786793 0.456964934997198 5693000 704.552879365103 -3114.83132745898 2098.03816526437 -1016.79316219461 211.207037043522 0.462669733553525 5693500 719.224047634127 -3088.19241534873 2141.72639912009 -946.466016228633 198.29370009649 0.458396596327462 5694000 692.937393872187 -3064.01433750641 2063.44923292735 -1000.56510457906 622.546265139788 0.446894784339904 5694500 704.558219457563 -2970.17051274097 2098.05406714784 -872.116445593125 -112.629541065399 0.429826461898139 5695000 717.978731908766 -3146.36230777553 2138.01806154014 -1008.34424623538 501.019439077216 0.433360329438893 5695500 696.872018527288 -3003.96711616927 2075.16587327353 -928.80124289574 343.612210519958 0.429352381084156 5696000 677.59615561069 -2977.37845763534 2017.76564505522 -959.612812580121 111.978341610414 0.425980124050097 5696500 721.773908964945 -3000.40484287388 2149.31945074882 -851.085392125053 -169.276696339752 0.419578560884559 5697000 710.305782469439 -2915.29404319779 2115.16932834306 -800.124714854733 -217.155192813375 0.400860706206351 5697500 733.997183617872 -2959.02924804861 2185.71827541825 -773.31097263036 152.450254746275 0.383668081089937 5698000 718.015798653294 -2841.33720412217 2138.12843997583 -703.208764146344 156.294136822223 0.369478722200493 5698500 709.086543909977 -2933.31921089273 2111.53864411022 -821.780566782514 -249.039594559664 0.363426647004855 5699000 710.549815315533 -2908.38601961456 2115.89601648767 -792.490003126894 121.098410048398 0.362469168867073 5699500 707.737365445685 -2857.63093172291 2107.52102102934 -750.10991069357 657.898692200499 0.365700336232723 SHAKE stats (type/ave/delta/count) on step 5700000 Bond: 1 0.957208 3.0793e-07 1000 Angle: 1 104.52 3.25871e-05 500 5700000 720.401363845439 -2955.10120244994 2145.23224575881 -809.868956691137 505.639748277706 0.362725726278316 5700000 720.40136 -2955.1012 2145.2322 -809.86896 505.63975 0.36272573 15.27117 14.74078 15.201274 5700500 714.59239617587 -3006.61265903161 2127.93413197844 -878.678527053165 47.6763852566213 0.353960329004003 5701000 686.62740691322 -2887.4140634689 2044.65916925723 -842.754894211661 -38.6748036799203 0.349693542188671 5701500 691.669382551978 -2936.96760746841 2059.67331174144 -877.294295726969 -30.9460098906568 0.356229796991898 5702000 697.294146886981 -2907.01709614182 2076.42289944604 -830.594196695778 477.129922113817 0.371227049189364 5702500 711.249907413206 -3146.42119660295 2117.98077120678 -1028.44042539617 -118.212819016951 0.383260889178846 5703000 699.876705774356 -3042.80089670586 2084.11331881476 -958.687577891097 296.805834323225 0.387114310445696 5703500 680.213624642718 -2922.10609560423 2025.56002087346 -896.546074730774 228.696259541157 0.381910685072642 5704000 674.1851387797 -2864.48636266196 2007.60821939794 -856.878143264025 418.992768020263 0.37678472710879 5704500 676.54842633624 -2910.42149325521 2014.64568618621 -895.775807068993 92.9119204970326 0.377376964869863 5705000 721.303212323347 -2831.86793173048 2147.91779652633 -683.950135204158 380.993487089905 0.385702005771343 5705500 725.693653914411 -2919.38799166457 2160.99178187249 -758.396209792086 305.886056671038 0.385338883054798 5706000 710.299675263852 -2803.77068258961 2115.15114212769 -688.61954046192 465.344121016019 0.388711955971213 5706500 706.956481651148 -2754.48674176228 2105.19568243296 -649.291059329317 615.468402470201 0.39300560522292 5707000 657.983840406538 -2941.88900080233 1959.36351937718 -982.525481425146 -239.911383688302 0.394124390138965 5707500 692.795767119485 -2915.84726575613 2063.02749264199 -852.819773114134 1.74723912763947 0.404766451037831 5708000 735.599273456362 -3002.74130971573 2190.48902538433 -812.252284331396 172.187968464228 0.414180584271594 5708500 709.40204436358 -3005.65274504729 2112.47815058617 -893.174594461119 -7.33106058844773 0.413379207361961 5709000 739.813378857132 -2942.25298194776 2203.03791166698 -739.215070280788 361.561432842087 0.413487520607259 5709500 703.310395740705 -2961.95407852659 2094.33826119748 -867.615817329115 79.2437615260158 0.402472418073357 SHAKE stats (type/ave/delta/count) on step 5710000 Bond: 1 0.957204 1.81731e-07 1000 Angle: 1 104.52 1.05405e-05 500 5710000 681.23678560013 -2920.95369858928 2028.60681948962 -892.346879099668 -176.990527562183 0.387874571503152 5710500 696.912871446254 -2794.80279138122 2075.28752629017 -719.515265091048 152.917758098052 0.384289911272748 5711000 691.733237606994 -2905.75039780464 2059.86346119139 -845.886936613249 523.807761651431 0.383912717104442 5711500 705.450624475553 -2875.48799031003 2100.71149690429 -774.77649340574 40.3299896525917 0.372508125559949 5712000 724.613941325326 -2748.07113917124 2157.77658215397 -590.294557017271 38.181181800213 0.367042821758977 5712500 680.865745443242 -2851.36887051565 2027.50192526124 -823.866945254405 388.383943680841 0.36439177000596 5713000 725.021278505023 -2926.50369743445 2158.98956271819 -767.514134716258 179.071254748311 0.365000481733488 5713500 705.142619676129 -2931.11169545516 2099.79431120652 -831.317384248644 234.824137217481 0.369701048803453 5714000 713.913744236712 -3006.17622531114 2125.91322239027 -880.263002920878 245.934647791729 0.37861618946131 5714500 728.86037090935 -3032.79869838037 2170.42172433466 -862.376974045707 95.1791787813748 0.383551484339741 5715000 742.698920516401 -3012.15801090786 2211.63056199304 -800.527448914825 55.6183345493474 0.388717602962232 5715500 721.615708751684 -3011.73796310872 2148.84835752801 -862.889605580709 127.59900029493 0.399968159550725 5716000 704.725465050255 -3063.65300508961 2098.55209596401 -965.100909125599 -18.9224899176594 0.410020456549019 5716500 717.614110723122 -3039.65092724443 2136.93228191203 -902.7186453324 444.846723923518 0.418516118472696 5717000 689.997180190335 -2969.9415069637 2054.69377865383 -915.247728309876 332.533815789903 0.412062337009772 5717500 689.79746926536 -2959.37032827437 2054.0990736219 -905.271254652466 -210.831062024183 0.411777313566765 5718000 698.321343712487 -2985.45615122469 2079.48171618822 -905.97443503647 74.4566334849992 0.424903120135906 5718500 690.199416285728 -3075.46995922818 2055.29600321206 -1020.17395601612 -62.2825036259909 0.430448406532814 5719000 700.30343445315 -3080.02553670327 2085.384043952 -994.641492751276 -32.5460022709347 0.435678017037295 5719500 723.770889592769 -3059.80864937213 2155.26611805397 -904.542531318163 127.283140022683 0.425410336514884 SHAKE stats (type/ave/delta/count) on step 5720000 Bond: 1 0.957223 4.39912e-07 1000 Angle: 1 104.52 2.10711e-05 500 5720000 698.369541450497 -2991.71759709073 2079.62524082176 -912.092356268964 30.1133573915477 0.407652772912421 5720500 682.949798023506 -2917.78584536726 2033.70787797234 -884.077967394918 -346.020785398465 0.396136126311351 5721000 695.43057614461 -2964.07537320106 2070.87350399869 -893.201869202371 121.164238667028 0.392499146406796 5721500 711.075512759652 -2892.91031698648 2117.46145370813 -775.448863278345 -142.688628250795 0.385241336434681 5722000 710.368820654197 -2918.1303564362 2115.35704529287 -802.77331114333 147.789287317377 0.382559855688927 5722500 718.505811256913 -2922.55377443835 2139.58761383483 -782.966160603515 398.824157742583 0.379255393311231 5723000 688.781498969465 -2787.62927134658 2051.07368756786 -736.555583778717 124.533482488946 0.372633625799527 5723500 714.28932209334 -2885.28659280928 2127.03162911361 -758.25496369567 16.7813236269229 0.360193928923426 5724000 725.728581362027 -2713.11551622449 2161.09578984728 -552.019726377213 -37.2434799888369 0.33983662317859 5724500 741.87109162833 -2744.60408764766 2209.16542892447 -535.438658723195 -21.6180818265025 0.335438131852684 5725000 730.070159029696 -2787.89386451841 2174.02426677357 -613.869597744836 178.941203813251 0.33426046821678 5725500 739.772779712251 -2706.31016410964 2202.91701434623 -503.393149763406 402.474228747414 0.33024035960898 5726000 736.871418935393 -2727.37817683636 2194.27725738926 -533.100919447103 340.190277529567 0.327063464370478 5726500 714.015139158126 -2706.81525366273 2126.21515915204 -580.600094510695 53.1906140462112 0.319663373235651 5727000 703.014877640634 -2733.20116160066 2093.45825875815 -639.742902842506 393.065712231718 0.315346128026759 5727500 724.364836870925 -2734.05113440753 2157.03479162585 -577.016342781676 206.265837740253 0.306253260618801 5728000 752.419603899215 -2630.21084884363 2240.57709720268 -389.633751640948 -14.1727285124327 0.290456751077318 5728500 722.617481555466 -2534.20442260485 2151.8314658749 -382.37295672995 171.138953357486 0.282121130198854 5729000 712.73035876182 -2561.46507974167 2122.389302521 -439.075777220667 86.9216817637505 0.28143319849336 5729500 702.013689506948 -2584.38749568149 2090.47689145897 -493.910604222519 -88.7789110138936 0.283338636469066 SHAKE stats (type/ave/delta/count) on step 5730000 Bond: 1 0.957199 8.37982e-07 1000 Angle: 1 104.52 5.3336e-05 500 5730000 712.108936431228 -2528.55592740072 2120.53881293461 -408.01711446611 351.813266044634 0.287140332205965 5730500 693.126514862573 -2458.42548022851 2064.01240294241 -394.413077286105 22.2026435737342 0.287661230890787 5731000 690.928265975061 -2460.71159378791 2057.46639312849 -403.24520065942 -133.552234990558 0.285775973118535 5731500 711.568449466052 -2526.27825830732 2118.92933504589 -407.348923261428 68.4913831836109 0.28636105213478 5732000 705.153552008288 -2549.18619619244 2099.82686582488 -449.359330367553 -154.841085867038 0.285321114654114 5732500 718.23375157809 -2511.24436754383 2138.77746656822 -372.466900975604 248.897908777133 0.286493510359449 5733000 707.838438507024 -2491.2632862203 2107.82199934676 -383.441286873531 124.405657759961 0.290296544013063 5733500 696.918022264437 -2610.9759736745 2075.30286454716 -535.673109127332 190.22452286097 0.292379243363538 5734000 695.607551755596 -2585.85034864408 2071.40050714785 -514.449841496237 225.48856580815 0.292837758879168 5734500 737.889429682269 -2732.32730808222 2197.30871955789 -535.018588524329 40.7367449732702 0.296755328458492 5735000 713.754131675398 -2761.61831682233 2125.43792343812 -636.180393384208 255.314802761881 0.301891329417481 5735500 718.693263621459 -2741.6471739427 2140.14581496707 -601.501358975625 26.9691585171545 0.306489888132096 5736000 738.666087688104 -2871.36776519811 2199.62147447711 -671.746290721006 87.4241145491071 0.318120154776428 5736500 677.277426417694 -2917.71614151005 2016.81652394469 -900.899617565356 526.418095914708 0.328710331976632 5737000 677.777797804123 -2897.93721500833 2018.30654449004 -879.630670518292 125.774421342447 0.328706581333943 5737500 691.939077567634 -2811.25690713229 2060.47641744493 -750.780489687355 16.9865066325912 0.324952758029886 5738000 703.172627514638 -2716.4806615544 2093.92801094556 -622.552650608843 316.412015734788 0.322640337978001 5738500 697.216409548029 -2707.19618860717 2076.19141092507 -631.0047776821 69.3282903597834 0.320371470581256 5739000 719.21065284286 -2883.76750099519 2141.686511719 -742.080989276187 614.500626041375 0.324070737310026 5739500 704.55348160726 -2756.58259585348 2098.03995863867 -658.542637214805 -152.276260668951 0.314213453372534 SHAKE stats (type/ave/delta/count) on step 5740000 Bond: 1 0.9572 2.41514e-07 1000 Angle: 1 104.52 1.8657e-05 500 5740000 705.367969441277 -2823.45539952105 2100.46536432639 -722.990035194659 -370.854467123474 0.307138874121218 5740500 682.032914318987 -2808.21496336745 2030.97755486739 -777.237408500058 65.8812763202711 0.304225759648873 5741000 690.456290468498 -2712.51634600153 2056.0609306645 -656.455415337029 141.385893744954 0.296137481266705 5741500 700.583955303084 -2732.42700379468 2086.21938714135 -646.20761665333 150.250565632163 0.289696952864659 5742000 704.817596600295 -2709.98022634724 2098.82644798764 -611.153778359601 145.987849843061 0.28261177236399 5742500 722.372685997103 -2661.79022797029 2151.10250650339 -510.687721466896 181.538246636839 0.277046166484555 5743000 720.999931565034 -2594.63687174587 2147.01467821631 -447.622193529562 366.16800996349 0.273920781568503 5743500 720.72924382268 -2642.99461152159 2146.20861634223 -496.785995179363 155.319666287394 0.269931959352355 5744000 710.273557982366 -2558.20246061125 2115.07336932321 -443.129091288036 144.944616277121 0.266990152996527 5744500 722.759358495618 -2581.13741217341 2152.25395117576 -428.883460997655 373.710710107073 0.265616932416681 5745000 732.447965891324 -2602.32214635305 2181.10496957308 -421.217176779965 200.652925181069 0.261449976801174 5745500 709.792008153223 -2567.35880119812 2113.6393961615 -453.719405036623 85.7772784205411 0.256706979590706 5746000 684.934258564181 -2587.23127020184 2039.61726259589 -547.614007605948 -11.3206951489071 0.251181452745395 5746500 706.084400237324 -2643.67661943522 2102.59877289926 -541.077846535961 41.8616896849598 0.252296531289712 5747000 708.521499759631 -2503.63476925543 2109.85603911746 -393.778730137979 164.079002143252 0.256113481857985 5747500 674.718305424051 -2482.70061837838 2009.19589862125 -473.504719757129 -193.384801683035 0.253023903124392 5748000 684.102225012775 -2403.1691427032 2037.13960875789 -366.029533945304 216.234562097275 0.247545214550898 5748500 702.093793632045 -2507.71573089547 2090.71542786492 -417.000303030546 201.854720560358 0.241881249287558 5749000 707.442171459624 -2279.99859007145 2106.64198374619 -173.356606325257 -23.1893914640129 0.234676163766891 5749500 726.455258249181 -2239.56099444265 2163.25970952984 -76.3012849128081 348.191863447424 0.235231563609601 SHAKE stats (type/ave/delta/count) on step 5750000 Bond: 1 0.957184 8.61742e-08 1000 Angle: 1 104.52 8.56971e-06 500 5750000 721.685631354812 -2306.58418307823 2149.05657510014 -157.527607978095 179.324413251278 0.237523183720343 5750500 733.182182442874 -2468.70944352177 2183.29134108875 -285.418102433028 345.364446173618 0.244181131826889 5751000 699.414114422655 -2333.03569615248 2082.73580076152 -250.299895390964 567.080070032109 0.243489174977047 5751500 721.399187819489 -2387.11749303592 2148.20359516506 -238.913897870863 43.0289094437886 0.241802302482983 5752000 721.949397139373 -2434.77990083757 2149.8420245659 -284.937876271674 215.843550577683 0.24540397714215 5752500 735.560691458244 -2484.71606940704 2190.3741347822 -294.341934624842 219.339735143043 0.249530490685791 5753000 734.449949043125 -2442.10704335602 2187.0665335404 -255.040509815612 138.775303020748 0.255843428697469 5753500 684.33893298744 -2584.2560233906 2037.84448468618 -546.411538704423 490.587957483629 0.268295273435631 5754000 709.553175629633 -2498.12721630446 2112.9281936893 -385.199022615166 131.411581713222 0.274796806407494 5754500 716.013435917234 -2586.23425846269 2132.1657456714 -454.068512791285 546.712875050426 0.279983925568953 5755000 729.837137394397 -2697.04171153193 2173.33036813444 -523.711343397486 108.496439025859 0.276633630924578 5755500 694.755498196842 -2571.96046530559 2068.86323714659 -503.097228159002 183.5030666684 0.272225086547977 5756000 777.207557226635 -2560.37972418139 2314.39138941959 -245.988334761802 247.172525524703 0.271640800008041 5756500 724.951405020257 -2484.03342175955 2158.78149141216 -325.251930347394 251.470662390929 0.268889137027227 5757000 722.458247475309 -2434.81202786261 2151.35729397501 -283.4547338876 244.52833529931 0.266867270290526 5757500 689.490261871285 -2405.435539316 2053.18426246109 -352.251276854905 126.918904379096 0.261579768800726 5758000 709.283884302951 -2471.74345408395 2112.12629010264 -359.617163981305 14.3986135213887 0.258515325255307 5758500 694.250418070332 -2496.50785940502 2067.35919477735 -429.148664627674 330.814611786059 0.257908819881878 5759000 689.872687906915 -2441.79659517719 2054.32306189211 -387.47353328508 54.7945030098981 0.254445974817286 5759500 685.70490766144 -2416.64967020678 2041.91212401145 -374.737546195331 6.79650398020887 0.254726933780984 SHAKE stats (type/ave/delta/count) on step 5760000 Bond: 1 0.957164 1.19295e-06 1000 Angle: 1 104.52 8.1954e-05 500 5760000 702.440847454793 -2543.50026754172 2091.74889488614 -451.751372655579 323.747314927228 0.263349893348515 5760500 672.622897505849 -2654.83272923153 2002.95613165281 -651.876597578721 318.964869555535 0.27513940524722 5761000 713.062747367316 -2576.84692996658 2123.37909902947 -453.467830937109 31.3060156965111 0.283368681237292 5761500 724.533807110897 -2497.96179957661 2157.53795614712 -340.423843429486 212.225088574377 0.289749507176038 5762000 668.278316517911 -2603.07599779082 1990.0187113516 -613.057286439221 -146.943189591329 0.291270315142094 5762500 704.692511350378 -2440.98235024467 2098.45396547295 -342.528384771722 297.768518417345 0.296715324158528 5763000 727.998880849927 -2559.80961083121 2167.85635404579 -391.953256785419 33.9192862859678 0.300024894974515 5763500 718.789244760669 -2503.67935784069 2140.4316304099 -363.247727430798 380.528874895556 0.300653078014678 5764000 709.789847030179 -2425.24668812643 2113.6329607061 -311.613727420331 224.731455280354 0.293230946672577 5764500 719.891397603039 -2529.14997391758 2143.7136533708 -385.436320546778 291.793238141314 0.287723107826602 5765000 682.83380082188 -2365.40867024373 2033.36245811359 -332.046212130145 135.958048990275 0.273010876239488 5765500 692.809854292731 -2384.20870589797 2063.06944183839 -321.139264059582 -40.1522768319142 0.261352004368417 5766000 682.154592725781 -2378.47787426938 2031.33989238501 -347.137981884369 199.873486410605 0.254851344106015 5766500 685.734336105525 -2389.98754113474 2041.99975689273 -347.987784242005 6.47699978811014 0.249866413606707 5767000 681.942171136381 -2474.58395405566 2030.7073371649 -443.87661689076 349.722847451058 0.248322313328564 5767500 681.290331435143 -2392.40793617255 2028.7662698428 -363.641666329756 230.770796879687 0.243188152833236 5768000 704.460276816506 -2379.57946307305 2097.76241068746 -281.81705238559 15.5325616351856 0.237875120038932 5768500 726.235262602836 -2475.05580425811 2162.60460006149 -312.451204196618 139.743356076053 0.236870509024995 5769000 677.110433533067 -2334.91840275829 2016.31924764999 -318.5991551083 35.7071977002474 0.23355495641326 5769500 705.511138613557 -2354.02566137195 2100.89169767387 -253.133963698087 -67.4851182683367 0.226987746321399 SHAKE stats (type/ave/delta/count) on step 5770000 Bond: 1 0.957209 4.60736e-08 1000 Angle: 1 104.52 5.61591e-06 500 5770000 712.131883479182 -2383.88658216484 2120.60714532497 -263.279436839869 -175.740301025182 0.223191156825319 5770500 675.95433358287 -2352.63132265922 2012.87657941399 -339.754743245238 65.083972055789 0.220459446353269 5771000 686.7821223944 -2335.06245597709 2045.11988554096 -289.942570436132 92.6395292724111 0.220859455415439 5771500 689.966689883942 -2307.85619646152 2054.60298372792 -253.253212733605 212.647910622878 0.226924933553528 5772000 691.940395149789 -2336.21035239305 2060.4803409796 -275.73001141345 77.2318857399407 0.235040745765456 5772500 714.834221517611 -2347.09523075914 2128.65424655204 -218.440984207106 271.313386733449 0.244196721307366 5773000 670.579975352279 -2576.08681443553 1996.87265832897 -579.214156106567 -34.0383945771205 0.248125570003092 5773500 726.457304958157 -2524.63755867403 2163.26580427967 -361.371754394352 248.4364033059 0.24858278491505 5774000 664.188985588418 -2484.28790808537 1977.84138213792 -506.446525947448 160.822849464722 0.24673205804126 5774500 678.692754035516 -2499.64067158629 2021.03112790915 -478.609543677138 -10.8179589505712 0.247410015962547 5775000 664.230493066177 -2432.75771351047 1977.96498431887 -454.792729191607 191.470708791024 0.251290843501204 5775500 730.045334390624 -2348.92784822358 2173.95034323748 -174.977504986106 13.6415957221247 0.251076216369048 5776000 678.877400765874 -2379.62435024497 2021.58097434187 -358.043375903098 200.335576940627 0.249819240371337 5776500 712.217845673024 -2451.69711533299 2120.86312605933 -330.833989273667 175.239474074215 0.248753879888261 5777000 703.807189624782 -2358.52456682485 2095.81762855171 -262.706938273142 224.000802286907 0.246636194803415 5777500 700.839003649705 -2302.96028228399 2086.97887756552 -215.981404718472 66.7209069182737 0.244118950530404 5778000 686.399446788975 -2315.84656676633 2043.98034293371 -271.866223832618 178.597449348798 0.243078436098565 5778500 665.413339692709 -2390.05782802044 1981.48729958973 -408.570528430706 204.467159645575 0.244382968039415 5779000 704.91187215043 -2373.75196183382 2099.10718447745 -274.644777356373 248.821509900503 0.240855992803778 5779500 739.60149446219 -2368.33654912766 2202.40695612023 -165.929593007429 328.718054621116 0.231633844841353 SHAKE stats (type/ave/delta/count) on step 5780000 Bond: 1 0.957222 8.92499e-08 1000 Angle: 1 104.52 1.02418e-05 500 5780000 698.439346099973 -2232.32075190475 2079.83310714806 -152.487644756693 316.418931197299 0.22299829999523 5780500 719.948748461231 -2245.26722527696 2143.88443443326 -101.382790843695 244.928158664223 0.215658159629889 5781000 681.611065251762 -2195.82162835626 2029.72136038016 -166.100267976095 193.996692280638 0.209349480366858 5781500 688.769072058853 -2283.80760432717 2051.03668235008 -232.770921977092 112.9464726145 0.208494668978564 5782000 694.016012185595 -2223.11770175797 2066.66117407976 -156.456527678209 49.0741600841016 0.20854524108545 5782500 715.723318141503 -2247.51898062213 2131.3018244758 -116.217156146328 13.4081399773578 0.212747530567452 5783000 717.954965354192 -2318.67651281233 2137.947288799 -180.729224013328 126.941695438901 0.218944680505343 5783500 707.670524281088 -2278.80388461772 2107.32197945497 -171.481905162753 269.36447054376 0.221568428734209 5784000 710.40926686754 -2316.42297025624 2115.4774872096 -200.945483046641 210.083152333258 0.224829631367008 5784500 689.243701291479 -2520.1214605486 2052.45004715713 -467.671413391472 399.670541508421 0.237391341816583 5785000 721.483042886601 -2553.10620067325 2148.45330123582 -404.652899437433 40.3156210374805 0.246741844513347 5785500 713.819581126447 -2605.15693523747 2125.6328207272 -479.524114510276 166.599242286377 0.251085522903515 5786000 710.750035593973 -2517.99239894727 2116.49223828723 -401.500160660032 105.562693289407 0.254368892479031 5786500 683.723561262878 -2570.40169388047 2036.01201277134 -534.389681109126 133.585134143772 0.260967174450127 5787000 708.787676213748 -2619.64718769283 2110.64866714551 -508.998520547322 -148.92294269053 0.265868441366542 5787500 697.619543690803 -2781.92251316411 2077.39187556305 -704.530637601058 127.751918312208 0.276813289720413 5788000 702.30487479132 -2734.55651608016 2091.34399151302 -643.21252456714 66.4497061123907 0.283711847563359 5788500 682.861708126118 -2750.32697108688 2033.44556130016 -716.881409786721 288.955010083919 0.288936713897305 5789000 692.124054775646 -2759.00925927833 2061.02724798367 -697.982011294651 88.3556642057089 0.29037169688679 5789500 684.412405879317 -2611.44453825102 2038.06327441196 -573.381263839065 166.48066290107 0.291481567905751 SHAKE stats (type/ave/delta/count) on step 5790000 Bond: 1 0.95719 1.14167e-07 1000 Angle: 1 104.52 1.13342e-05 500 5790000 691.195199893739 -2610.6513269135 2058.26127675666 -552.390050156843 52.4334820402465 0.295131605890535 5790500 668.827652999883 -2738.02575361956 1991.65454159018 -746.371212029381 73.0137802796003 0.303068460370278 5791000 675.634823069209 -2730.18283882111 2011.92513166394 -718.257707157178 478.25850299976 0.31187436487788 5791500 729.636609400586 -2651.62327201001 2172.73323001104 -478.890041998966 365.071891111414 0.314129492619259 5792000 702.224240082976 -2599.6274728292 2091.10387512075 -508.523597708443 155.323723552601 0.316944756625914 5792500 706.295505015063 -2851.34727483294 2103.22740687911 -748.119867953831 218.183781135081 0.328658537962538 5793000 691.201219915828 -2860.41327872781 2058.27920335446 -802.134075373343 170.566671692461 0.342436343161826 5793500 703.033909832056 -2983.18212450468 2093.51493337427 -889.667191130414 99.0167690309057 0.351975458665125 5794000 686.552630207985 -2901.18982301778 2044.43649699792 -856.753326019859 297.357520105146 0.353704858312479 5794500 713.714689245406 -2963.30163004703 2125.3204706168 -837.98115943023 423.291370610582 0.354226389281391 5795000 690.018084008848 -2939.31274494797 2054.75602665582 -884.55671829215 -124.194333335389 0.344949950688675 5795500 728.13221521552 -2785.87922005326 2168.25340101834 -617.625819034914 350.569996072833 0.330233321083879 5796000 695.111518760261 -2772.0708761933 2069.92340559036 -702.147470602941 217.549919985611 0.32320178264299 5796500 728.150072301669 -2930.99388377835 2168.30657637162 -762.687307406732 66.5815549774525 0.32104123306508 5797000 686.790579920563 -2766.42966294689 2045.14507060967 -721.284592337218 204.319210506908 0.317461528954738 5797500 705.920817664209 -2764.24631761237 2102.11165192989 -662.134665682478 592.997042498304 0.315612538314711 5798000 695.258685070957 -2675.14337289363 2070.36164173348 -604.781731160149 293.4252120334 0.308814993695653 5798500 723.144369518387 -2788.85960005267 2153.40044825706 -635.459151795607 57.3475794700104 0.300692220360413 5799000 699.793267952672 -2711.97194806046 2083.86485522963 -628.10709283083 176.767266665745 0.295230720794483 5799500 700.366230525814 -2746.20114280436 2085.57103993333 -660.630102871025 28.6251282227174 0.287802576829625 SHAKE stats (type/ave/delta/count) on step 5800000 Bond: 1 0.957233 2.68708e-07 1000 Angle: 1 104.52 2.68429e-05 500 5800000 719.515134443552 -2708.9314844503 2142.59320593256 -566.338278517738 132.114130794229 0.275133002512726 5800000 719.51513 -2708.9315 2142.5932 -566.33828 132.11413 0.275133 15.29734 14.715764 15.220699 5800500 734.983295384931 -2637.81723611513 2188.65474787205 -449.162488243076 322.631572172512 0.265953804708715 5801000 708.703309312915 -2515.74222258396 2110.39743692133 -405.344785662636 353.454656699852 0.262008558713615 5801500 736.520624891766 -2528.5687519424 2193.23265262895 -335.336099313457 221.641642298391 0.258308671832815 5802000 743.425602211512 -2574.28965138375 2213.79449599288 -360.495155390876 110.950436693207 0.260747152890703 5802500 722.412072094762 -2581.8520166183 2151.21979157665 -430.632225041652 244.351372646676 0.267728998343084 5803000 724.875363803906 -2623.07793071799 2158.55505365467 -464.522877063325 181.034150852907 0.274868435642926 5803500 703.684029640602 -2572.71288822089 2095.45087914963 -477.262009071266 140.03263578019 0.280972642672605 5804000 685.031700752558 -2621.10355647168 2039.90742879365 -581.196127678034 151.160893597438 0.289219040268233 5804500 702.595137951039 -2634.94987044246 2092.20834563731 -542.741524805154 115.333162316013 0.289863125148021 5805000 668.580312825336 -2640.82759355622 1990.9180047862 -649.909588770016 110.925526380748 0.289806459217624 5805500 687.656863419632 -2709.21654507035 2047.72471494328 -661.491830127071 270.237647398469 0.295643446699201 5806000 659.463209596517 -2697.92563336575 1963.76882820778 -734.156805157963 216.339712126914 0.29397570926114 5806500 728.307714145339 -2655.63266492161 2168.77600686314 -486.856658058477 358.267075163771 0.291472809857636 5807000 716.848910089292 -2775.95802304893 2134.65364509018 -641.304377958749 146.5764528592 0.286213025231787 5807500 718.782119188062 -2661.48642394983 2140.41041167144 -521.076012278397 111.080403649362 0.283457481083633 5808000 690.034562130498 -2537.47193594566 2054.80509568829 -482.666840257375 219.842227529118 0.280598397167607 5808500 719.175289737454 -2565.80557480513 2141.5812064297 -424.224368375432 225.00588692955 0.281099991726657 5809000 717.65670555876 -2632.93648318364 2137.05912205906 -495.87736112458 32.3165724907315 0.284868858994098 5809500 725.792331052361 -2782.0056118887 2161.28562553919 -620.719986349511 143.863161207892 0.293191428791221 SHAKE stats (type/ave/delta/count) on step 5810000 Bond: 1 0.957193 1.29873e-07 1000 Angle: 1 104.52 1.52392e-05 500 5810000 707.804951899434 -2663.5907983302 2107.72228194754 -555.868516382664 109.112165794743 0.29494753751509 5810500 758.428972580899 -2680.00280501209 2258.47197097664 -421.53083403545 232.14164010001 0.299950861873845 5811000 693.964465067382 -2706.63967471878 2066.50767556391 -640.131999154874 -141.265531537171 0.303123749405884 5811500 705.687602057896 -2813.53130170551 2101.4171756782 -712.114126027306 208.184996226677 0.311586409182616 5812000 697.681923318664 -2854.5198118359 2077.57763144287 -776.942180393025 375.927730397157 0.321137069160725 5812500 721.363167901853 -2959.06170334542 2148.0963340011 -810.96536934432 508.98535511068 0.334144265250422 5813000 718.909390022968 -2889.97525164859 2140.78940248501 -749.185849163578 57.643514295673 0.338564415267914 5813500 728.914589881202 -2840.9881856407 2170.58317917441 -670.405006466294 294.375352408169 0.341476598715012 5814000 720.669981427518 -2883.8155189531 2146.03214304909 -737.783375904016 200.883021540556 0.343545153701434 5814500 723.962942826495 -2871.88668859156 2155.83801978899 -716.048668802568 145.321431761911 0.341728208167959 5815000 702.49398389232 -2970.0075346521 2091.90712612352 -878.100408528589 107.265102132377 0.343223857454116 5815500 712.514651038699 -2942.40040346588 2121.74696175581 -820.653441710072 164.428624541518 0.347956693172 5816000 725.132232868115 -2935.70307206825 2159.3199658649 -776.383106203341 67.7747937591457 0.350613438406182 5816500 692.048825366829 -2911.30321729685 2060.80322765039 -850.499989646452 228.616040159943 0.355842620816841 5817000 726.399552486037 -2962.23576609697 2163.09382727952 -799.141938817455 390.651865477141 0.372183029289069 5817500 743.46789428398 -2946.49063209871 2213.92043456289 -732.570197535824 347.599038056353 0.382510845488321 5818000 709.370373762087 -2908.99998009772 2112.383840943 -796.616139154721 340.375664592012 0.387285923972082 5818500 729.319215275385 -2908.87422755937 2171.78808450443 -737.086143054938 155.248608545926 0.395865057239254 5819000 728.950327723559 -2860.08673887883 2170.68960036635 -689.397138512482 513.926320726565 0.400654534528232 5819500 698.512079339871 -2937.10303140456 2080.04969431654 -857.053337088021 432.931506858706 0.40331219402692 SHAKE stats (type/ave/delta/count) on step 5820000 Bond: 1 0.957207 1.25166e-07 1000 Angle: 1 104.52 9.40739e-06 500 5820000 716.56318245337 -3003.75051008307 2133.80279698127 -869.947713101804 407.393265127126 0.400874987932239 5820500 705.960369546023 -2983.81019806865 2102.22943068006 -881.580767388592 460.828936004862 0.394132132867785 5821000 721.143373900583 -3012.87134131796 2147.44182499735 -865.429516320613 -144.789448543072 0.386638351117094 5821500 679.360532725529 -2983.85843875811 2023.01965881809 -960.838779940025 -360.601439317919 0.379728005636241 5822000 685.978019004561 -2883.8080131517 2042.72540295476 -841.082610196939 50.2324251974962 0.38169672987561 5822500 728.874640703295 -2944.42267213392 2170.46421734432 -773.958454789601 60.658763456578 0.384667935342424 5823000 717.575435459215 -2994.28274428623 2136.8171135803 -857.465630705929 -71.1109992019364 0.389817150263634 5823500 690.483502356014 -2932.1639342901 2056.14196301882 -876.021971271281 388.838363737679 0.394470683667889 5824000 704.874872171539 -2896.3504656303 2098.99700485843 -797.353460771878 96.4148573477252 0.392846955498038 5824500 717.00644447649 -2920.56066282128 2135.12275559468 -785.437907226607 163.242384878305 0.396392898353924 5825000 734.399714329061 -2941.87401602278 2186.91694314001 -754.957072882777 41.1677764923681 0.394131515238069 5825500 702.572759247985 -2930.83839220348 2092.141705681 -838.696686522475 684.592991742319 0.387257457645102 5826000 728.296713194404 -3001.23806350148 2168.74324790978 -832.494815591702 -73.8002638996089 0.378186848485743 5826500 658.877932468516 -2865.98217715308 1962.02597286255 -903.956204290536 246.568456257021 0.370436178755482 5827000 699.793751193877 -2929.03888784941 2083.86629423942 -845.172593609989 -324.600175603539 0.361572463615588 5827500 682.852043898947 -2865.92043505026 2033.41678288191 -832.503652168349 254.185292297101 0.361102222388844 5828000 682.479274274985 -2836.78172445825 2032.3067385959 -804.474985862343 -15.0771625609377 0.359645939000968 5828500 703.02024222658 -2757.69437780389 2093.47423357904 -664.220144224849 124.626461566759 0.355524449305178 5829000 717.889636551822 -2728.88560897401 2137.75275078109 -591.132858192913 242.07017213866 0.352898193912755 5829500 704.301506059408 -2821.22324392815 2097.28961848453 -723.933625443623 330.218727137227 0.356815467749982 SHAKE stats (type/ave/delta/count) on step 5830000 Bond: 1 0.957181 3.2748e-07 1000 Angle: 1 104.52 4.28749e-05 500 5830000 698.611045007818 -2987.32649744905 2080.34439717631 -906.982100272747 191.270842048439 0.366076628591543 5830500 675.325166284679 -3012.53770276625 2011.00302663661 -1001.53467612964 351.262915330667 0.379171489728794 5831000 692.655203568756 -2959.29742115996 2062.60891839056 -896.688502769404 132.790021263896 0.392933844761151 5831500 707.660656359429 -2997.43805162686 2107.29259446932 -890.14545715754 -135.073671562759 0.399778791761571 5832000 701.973306187493 -3103.84385970767 2090.35663682949 -1013.48722287818 111.780744989531 0.406331342827259 5832500 709.521432892058 -3049.03172420966 2112.83366923719 -936.198054972473 607.662784724044 0.407272788745451 5833000 694.753580616411 -3017.67955043307 2068.85752691951 -948.822023513557 -48.7065580922615 0.398271428092162 5833500 703.065902390519 -3034.85907809891 2093.61020175032 -941.24887634859 -90.848402911745 0.394914790151336 5834000 686.869623700768 -3070.49321570664 2045.3804494896 -1025.11276621704 18.2436250560237 0.393336912552562 5834500 711.15874633968 -3060.7869381293 2117.70930909648 -943.077629032814 209.218988970241 0.393110039648441 5835000 729.216773119993 -3032.68450291504 2171.4830292587 -861.201473656343 723.607572561429 0.387344191635572 5835500 689.326695091555 -3035.05401742306 2052.69718852173 -982.356828901324 -107.351790216604 0.37770033896961 5836000 672.001083060836 -2913.33783104913 2001.10447441663 -912.233356632506 35.5180334750696 0.380041339435034 5836500 720.814422404927 -2931.05977840931 2146.46226361506 -784.597514794249 178.976557407431 0.386604165473043 5837000 753.084155975679 -3013.36634841016 2242.55601980744 -770.810328602722 209.902896173045 0.388362362443618 5837500 714.620694527236 -2891.32810718646 2128.01839963658 -763.309707549883 381.255436078797 0.387574556174414 5838000 682.375625401949 -2962.99251104026 2031.99808995109 -930.99442108917 278.294689709709 0.385861478047254 5838500 706.534755659118 -2928.13559574391 2103.93985444265 -824.19574130126 234.215340343164 0.379444576445475 5839000 704.147637648119 -2923.00207323785 2096.83142463029 -826.170648607569 570.536751725745 0.365055098986271 5839500 684.441918972886 -2882.68154232173 2038.15115936495 -844.530382956785 253.148690132249 0.354529451537008 SHAKE stats (type/ave/delta/count) on step 5840000 Bond: 1 0.957202 1.60443e-07 1000 Angle: 1 104.52 1.21969e-05 500 5840000 691.721981308652 -2740.8998372102 2059.82994185705 -681.069895353147 -72.6259751655206 0.347036300412054 5840500 707.10989615227 -2829.93587955368 2105.65252462024 -724.283354933445 69.9855949101599 0.348107575807231 5841000 718.051529756718 -2728.43660110707 2138.23484110038 -590.201760006683 173.670893879133 0.345782838716608 5841500 702.109440590084 -2753.92173793197 2090.76202183409 -663.159716097879 531.080175102739 0.347989664231898 5842000 722.998697967913 -2754.60229077729 2152.96666325463 -601.635627522656 438.542358778222 0.348000000084037 5842500 701.306593830757 -2858.48338763832 2088.37128127896 -770.112106359355 111.909649361349 0.347404796191892 5843000 715.196782427015 -2909.01480179188 2129.73389102932 -779.280910762552 139.582099725916 0.346540695562948 5843500 688.650579485696 -2834.34106096769 2050.68383170102 -783.657229266669 238.555617860369 0.348152713393426 5844000 700.195716097941 -2980.05922843725 2085.06327708418 -894.99595135307 218.145861443736 0.353586957028888 5844500 714.089508554466 -3021.12573629762 2126.43661851501 -894.689117782611 903.525587165074 0.359474898151567 5845000 689.064106922538 -2888.30431162106 2051.91524579397 -836.389065827094 -291.510276520681 0.345863890006362 5845500 692.893406301889 -2854.15266839499 2063.31824545432 -790.834422940664 596.119955350622 0.333408040211435 5846000 692.682739660221 -2682.84165221931 2062.69091616888 -620.150736050428 103.885342896138 0.320055531212207 5846500 689.231949688004 -2787.58271220619 2052.41505288868 -735.167659317504 59.8612674360926 0.316635698722622 5847000 686.555624027835 -2651.54934086461 2044.4454120822 -607.10392878241 312.548170381479 0.313578454457329 5847500 696.686805793263 -2605.00379461183 2074.61434137855 -530.389453233285 339.268161799734 0.313486362841073 5848000 695.434696116713 -2632.91491909175 2070.88577257209 -562.029146519663 177.810363513236 0.319809845800239 5848500 691.558838395378 -2832.39187068225 2059.34413011961 -773.047740562637 16.4514187994062 0.330541803850171 5849000 677.7380168342 -2917.64473985582 2018.1880835546 -899.456656301218 7.49113996456815 0.338462686332295 5849500 704.543380914194 -2847.15799815222 2098.00988049952 -749.148117652705 158.219497523424 0.341712149438005 SHAKE stats (type/ave/delta/count) on step 5850000 Bond: 1 0.957206 1.71961e-07 1000 Angle: 1 104.52 1.3864e-05 500 5850000 704.249248317186 -2919.36962378681 2097.13400385172 -822.235619935082 246.068291542587 0.341176923807423 5850500 650.346658770903 -2786.7492241037 1936.62129659178 -850.127927511925 -24.7354316122809 0.331990984914927 5851000 707.910612032291 -2849.95120212944 2108.03691978066 -741.914282348788 104.076591615743 0.328070739118115 5851500 645.225094772111 -2694.7149349143 1921.3701535619 -773.344781352397 -21.2086799026246 0.323764743528252 5852000 691.154152323241 -2770.87943935655 2058.139044101 -712.740395255546 117.258544990658 0.324007009377874 5852500 699.564506829131 -2787.29989163616 2083.18364366699 -704.116247969174 330.557173154065 0.323158824704473 5853000 698.536883459838 -2683.49295729352 2080.12355675025 -603.369400543271 340.253451091447 0.322756286986887 5853500 699.554119423768 -2724.03119564018 2083.15271174757 -640.878483892609 745.107366349127 0.330799982881649 5854000 725.798745675047 -2743.15088921968 2161.30472719019 -581.84616202949 -59.5971784013981 0.342316773280382 5854500 711.956464262542 -2784.71621462905 2120.08477685241 -664.631437776636 358.731481505301 0.353338034914126 5855000 712.395022075543 -2849.37040763225 2121.39072713138 -727.979680500875 297.764511760374 0.362256357155397 5855500 684.120117860636 -2908.77914595074 2037.19289060344 -871.586255347294 132.646598267265 0.368756296359074 5856000 700.876653984363 -2870.75892150625 2087.09099383295 -783.667927673301 320.743580802409 0.372290279142533 5856500 735.765874014628 -2965.34230574755 2190.98513339813 -774.357172349425 -71.9834106593804 0.378252914091585 5857000 737.001180927435 -2862.96130366073 2194.6636664434 -668.29763721733 -91.8946875001861 0.387502632661812 5857500 664.598015830235 -3048.30834059665 1979.05940435203 -1069.24893624463 -32.7187724114823 0.397422627573532 5858000 708.532723047971 -2877.76986623195 2109.88946015364 -767.880406078309 -36.9874427426718 0.403358942198579 5858500 709.681854381295 -3069.84874856765 2113.31137703856 -956.537371529093 150.310028055846 0.407402212615647 5859000 678.570238315442 -3018.07813600232 2020.66629701556 -997.411838986753 -98.8963294327874 0.401459843939313 5859500 698.51605092302 -2889.73113062373 2080.06152101297 -809.669609610759 144.373402001724 0.384988767609942 SHAKE stats (type/ave/delta/count) on step 5860000 Bond: 1 0.957218 5.37076e-07 1000 Angle: 1 104.52 4.91156e-05 500 5860000 712.806904827545 -2773.49799708305 2122.61724363372 -650.880753449335 82.0128943883784 0.368119907825758 5860500 709.135534787283 -2783.16136101499 2111.68453057715 -671.476830437843 28.8684695981955 0.367442474304546 5861000 682.303116249082 -2855.52075372553 2031.78217007552 -823.738583650006 299.3771854164 0.372689235382013 5861500 722.453746543081 -2860.41041234547 2151.34389096741 -709.066521378061 455.763558890783 0.375745575648866 5862000 724.421768286034 -2843.68365812932 2157.20432365843 -686.47933447089 205.241992516451 0.378530105628991 5862500 728.335160104408 -2867.68113041036 2168.85773624257 -698.823394167791 77.7989586314072 0.393754941030505 5863000 747.002472887855 -2907.55156275534 2224.44580608041 -683.105756674927 443.517526002713 0.404853295333952 5863500 710.129614044302 -2941.15081974381 2114.64472885553 -826.506090888278 371.351593571194 0.403996442111358 5864000 724.30859081753 -2975.31827017444 2156.86730048342 -818.450969691018 206.442066405197 0.398341361791911 5864500 735.549357028844 -2937.92769579178 2190.34038278691 -747.587313004863 188.901967656765 0.391044672420126 5865000 688.185883862545 -2856.57911335235 2049.30004748672 -807.27906586563 159.818134128547 0.385427882520388 5865500 694.936653245052 -2899.65845125302 2069.40268594611 -830.255765306916 68.9857787984498 0.381818146429846 5866000 675.93595458637 -2924.84012403832 2012.82184990081 -912.018274137509 76.5771690465854 0.3802248454966 5866500 712.065300788804 -2813.19459597728 2120.40887344269 -692.785722534587 307.165575117757 0.382901764450948 5867000 708.933311201674 -2834.67942072154 2111.08234327092 -723.597077450617 620.526445133452 0.392229569411979 5867500 685.989216536613 -2964.69458457546 2042.75874729312 -921.935837282342 287.72159427146 0.40413257323138 5868000 699.424328465797 -3037.97918162301 2082.76621643784 -955.21296518517 54.0019377801107 0.412333156862686 5868500 660.806063174609 -3044.45836900383 1967.7676168576 -1076.69075214623 -142.893072663308 0.411990882760764 5869000 701.599851570879 -3145.69699300714 2089.24455275234 -1056.4524402548 255.128769508948 0.418034357885534 5869500 696.674869494395 -3030.83144322583 2074.57879711876 -956.252646107068 -323.569649543165 0.407808749160378 SHAKE stats (type/ave/delta/count) on step 5870000 Bond: 1 0.957217 4.05701e-07 1000 Angle: 1 104.52 3.73515e-05 500 5870000 713.080955643922 -3048.84956817514 2123.43332016796 -925.416248007184 485.051725096912 0.39844704403841 5870500 695.349314275778 -2887.25969368368 2070.63152002959 -816.628173654085 16.9334362629506 0.384167480753527 5871000 657.984035938452 -2832.10352790675 1959.36410163783 -872.739426268916 -63.5877805839721 0.371469438108933 5871500 676.115655815644 -2820.98341351156 2013.3569694758 -807.626444035764 185.642990720524 0.367278329276172 5872000 693.901336787833 -2859.88902471817 2066.3196903272 -793.569334390968 167.724032937774 0.364529917055063 5872500 686.821790299834 -2821.40037859027 2045.23800978965 -776.162368800615 -30.8711775396178 0.365381145053732 5873000 702.237021893275 -2937.92136310435 2091.1419371692 -846.779425935143 23.9097559054211 0.371309206106044 5873500 679.775279780046 -2889.39300667144 2024.25470472421 -865.138301947225 18.0554671709869 0.376091164288041 5874000 668.620077272874 -2865.97906468914 1991.03641652079 -874.942648168348 108.743281915908 0.377735613875192 5874500 728.491484246372 -2898.95245832369 2169.32324284342 -729.629215480263 -5.21923174683976 0.384006476711795 5875000 714.070921179435 -2878.983102382 2126.38126848615 -752.601833895846 -7.91726143927521 0.39385604243312 5875500 722.187408993751 -2997.17718324764 2150.55078322532 -846.626400022323 187.415267765171 0.401214192348034 5876000 686.669956913289 -2887.83532973136 2044.7858758916 -843.049453839762 437.256206353254 0.405008622281238 5876500 700.068947003104 -3008.46311373889 2084.68578036685 -923.777333372043 290.801109803501 0.403795661660186 5877000 700.074750572242 -2931.61860679847 2084.70306240472 -846.915544393751 165.953591568157 0.400852758743593 5877500 719.762088887181 -2873.70404596758 2143.32859409574 -730.375451871847 230.384746633864 0.402305833631999 5878000 701.905631834264 -2885.86852223099 2090.15511416165 -795.713408069343 110.482715689502 0.405511506459415 5878500 676.740346865215 -3036.20211476502 2015.21719274914 -1020.98492201588 411.408898406554 0.41768143350483 5879000 688.699939900007 -3070.71728456885 2050.83081858605 -1019.88646598281 57.4453754322664 0.425490022596418 5879500 676.097356366221 -3102.31651419083 2013.30247684023 -1089.0140373506 412.573142898891 0.433697169700098 SHAKE stats (type/ave/delta/count) on step 5880000 Bond: 1 0.957212 7.39966e-08 1000 Angle: 1 104.52 5.77142e-06 500 5880000 676.633826086742 -3063.29764809008 2014.89999206034 -1048.39765602973 204.355941352379 0.431187614215238 5880500 761.846929487989 -2955.96980380444 2268.65006299546 -687.319740808978 349.1485129891 0.423583409497374 5881000 706.726742147357 -2944.73065289526 2104.511557421 -840.219095474257 271.479064850014 0.417884711820295 5881500 715.491693272257 -2973.76583410763 2130.61208516746 -843.153748940167 162.530407312051 0.415951307179903 5882000 723.096796361149 -3050.9094229233 2153.2587835184 -897.650639404902 98.2224623660006 0.414652993501664 5882500 727.408338039432 -2999.37272894764 2166.09781839725 -833.274910550391 138.787914724085 0.410071872579258 5883000 687.943016567255 -2927.18548878759 2048.57683015338 -878.608658634209 105.537009651277 0.410006704873141 5883500 701.641477243206 -2913.83334300456 2089.36850689653 -824.464836108029 352.144730496766 0.411602306093925 5884000 713.626833843431 -2959.99901227809 2125.05885223191 -834.940160046178 8.77760096843247 0.415686103844866 5884500 710.356297203862 -2990.8418246225 2115.31975259627 -875.522072026233 -165.676691320275 0.421922857606997 5885000 704.769312196227 -3099.45338414299 2098.68266527737 -1000.77071886562 255.989297511595 0.438765767886664 5885500 702.309320337845 -3057.72365207545 2091.35722959145 -966.366422484006 74.9951917913141 0.439393314715167 5886000 734.008502733864 -3023.25300166362 2185.75198181282 -837.501019850802 197.256842306232 0.439197010422549 5886500 678.966650197763 -3054.93643496168 2021.8467439098 -1033.08969105188 174.37007483419 0.444557951866617 5887000 693.411664020667 -3172.30272153335 2064.86152844313 -1107.44119309022 110.359583622532 0.45322629798065 5887500 743.99599724646 -3157.94455100509 2215.49303500627 -942.451515998818 94.6653698098898 0.471757660628441 5888000 721.721928380991 -3194.64047431842 2149.16466144602 -1045.47581287241 -70.5719776395141 0.487794217613272 5888500 692.693715417753 -3342.49669701939 2062.72360010059 -1279.7730969188 -230.792838571154 0.492311337434164 5889000 708.812508285293 -3332.65281317788 2110.72261281425 -1221.93020036364 -23.108299689593 0.498757755911667 5889500 690.054180077161 -3220.88807159987 2054.86351458349 -1166.02455701638 -133.058433909111 0.497577777378272 SHAKE stats (type/ave/delta/count) on step 5890000 Bond: 1 0.957199 3.01559e-07 1000 Angle: 1 104.52 2.06501e-05 500 5890000 704.049059053591 -3246.97071929136 2096.53787440907 -1150.43284488229 407.696484180058 0.498239656681502 5890500 717.875487367297 -3231.42505916466 2137.71061692569 -1093.71444223896 -257.272300566964 0.49931838856586 5891000 736.455887340251 -3254.23148464364 2193.03987525512 -1061.19160938852 237.378361372641 0.505580918385057 5891500 707.872839266484 -3236.34566827463 2107.92443893416 -1128.42122934047 320.246866814795 0.523895782681727 5892000 685.96559091209 -3428.35395827673 2042.6883942176 -1385.66556405913 -27.2866187391782 0.549258820624171 5892500 695.230085595217 -3432.41697678766 2070.27647737838 -1362.14049940928 743.416598233454 0.55117389086113 5893000 678.888173378703 -3357.46352527626 2021.61305334335 -1335.85047193291 -309.529533977195 0.539892119602638 5893500 666.690908308023 -3394.85050281585 1985.29168076846 -1409.55882204739 249.245828823117 0.538102787455407 5894000 713.476575005089 -3308.66527322691 2124.61140706953 -1184.05386615738 -60.496417167917 0.522414381513946 5894500 705.751813370114 -3278.80203958225 2101.60838600126 -1177.19365358099 -366.927972780323 0.511984592530812 5895000 726.000691834969 -3369.44047830287 2161.9060883701 -1207.53438993277 -151.92303692137 0.505248051750407 5895500 712.303175112303 -3226.50864570987 2121.11722255864 -1105.39142315122 514.153041215505 0.501855679564507 5896000 687.741168792545 -3230.73493346314 2047.97576194783 -1182.75917151531 462.256731561567 0.497394455677255 5896500 664.779006981613 -3186.26997843296 1979.59836509477 -1206.67161333819 28.4987758522693 0.486470977844321 5897000 707.868046737451 -3308.09941317075 2107.91016760107 -1200.18924556968 -462.126349487167 0.482598992332871 5897500 670.543802984017 -3222.61188050506 1996.76494319308 -1225.84693731198 670.484524871635 0.490731154082126 5898000 719.120167351949 -3196.79203214865 2141.41706137837 -1055.37497077028 179.17174856028 0.488181982089765 5898500 742.694213131051 -3121.1286243541 2211.6165442033 -909.512080150803 494.590661654018 0.489325020929621 5899000 736.21160100496 -3222.69949888522 2192.31243226297 -1030.38706662224 125.271909942017 0.491936905998356 5899500 722.074340860324 -3340.04673452145 2150.2140856315 -1189.83264888995 19.2662896937167 0.494942911535907 SHAKE stats (type/ave/delta/count) on step 5900000 Bond: 1 0.957218 2.62979e-07 1000 Angle: 1 104.52 1.8743e-05 500 5900000 736.456337269176 -3262.91354074998 2193.04121506663 -1069.87232568335 466.251525081118 0.498724858963743 5900000 736.45634 -3262.9135 2193.0412 -1069.8723 466.25153 0.49872486 15.243864 14.766883 15.181007 5900500 731.335122817364 -3186.97227217536 2177.79111292797 -1009.18115924739 -289.984306747128 0.481000133936213 5901000 709.398667650215 -3113.59176663072 2112.46809531038 -1001.12367132034 438.724760522747 0.470246036752511 5901500 692.841396778191 -3105.37792766616 2063.1633699739 -1042.21455769226 352.692079886113 0.45704430716454 5902000 666.250464247326 -3047.11449339761 1983.98011356595 -1063.13437983166 382.595364437247 0.448515810879526 5902500 692.170646936647 -3085.11919915616 2061.16599148305 -1023.9532076731 295.917913629823 0.438507286112841 5903000 713.578502902493 -3013.39351314474 2124.91493094279 -888.478582201947 -87.048986018724 0.4298641973277 5903500 714.900176551221 -3022.3769535835 2128.85064937964 -893.526304203859 138.607610661382 0.428134923918489 5904000 739.128437813769 -3020.29455379469 2200.99827420041 -819.296279594288 42.6743224945909 0.428275555689874 5904500 707.279619599774 -3134.39627598241 2106.15793206492 -1028.23834391749 374.411295180292 0.429509757825558 5905000 710.462731888423 -3058.20835406981 2115.6366969121 -942.571657157713 -68.1515909592476 0.43032305083425 5905500 709.505284511723 -3090.55494070975 2112.78558211805 -977.769358591697 368.733193345108 0.437261328010924 5906000 746.12379692154 -3187.14856085372 2221.82925909548 -965.319301758243 156.514873635741 0.442248222192659 5906500 741.450775539222 -3132.35113238019 2207.9137993843 -924.437332995888 727.753605833805 0.449671642717063 5907000 693.161217589467 -3101.2645206194 2064.11574173726 -1037.14877888214 10.9659209778307 0.440784402581859 5907500 712.682667863699 -3087.82417220303 2122.2472871701 -965.576885032931 304.508905343392 0.426704205016639 5908000 732.220209039707 -2965.69509456024 2180.42674856074 -785.268345999502 437.728638386288 0.405855483058215 5908500 703.67079056943 -2895.99972800251 2095.41145545638 -800.588272546126 29.4390426057449 0.386300330019585 5909000 711.434334870705 -2767.40917477356 2118.52996468236 -648.879210091194 306.721133673665 0.37940375814863 5909500 711.34626322281 -2864.09914980906 2118.26770235405 -745.831447455006 168.257006550433 0.38240771340413 SHAKE stats (type/ave/delta/count) on step 5910000 Bond: 1 0.957194 2.68318e-07 1000 Angle: 1 104.52 2.62165e-05 500 5910000 654.565988185432 -2938.07256856659 1949.18573909534 -988.886829471245 219.077913671456 0.387490933147962 5910500 687.225092617407 -2960.10369751571 2046.43897522346 -913.66472229225 -88.7868358398086 0.392706244040782 5911000 680.137093485324 -2863.59554024607 2025.3321241552 -838.263416090871 635.597732969212 0.397413898927914 5911500 682.370910285948 -2827.16451187131 2031.98404914079 -795.180462730511 205.727878264263 0.397448801503533 5912000 706.235284676389 -2807.98565732666 2103.04808099376 -704.937576332896 4.04547885556193 0.398554853057684 5912500 724.009111110254 -2838.73674959855 2155.97550105432 -682.761248544231 755.4568591265 0.400950986141482 5913000 687.619991063658 -2864.14970994193 2047.61491536352 -816.53479457841 310.245341905798 0.399812987064935 5913500 684.997749106741 -2908.0549775576 2039.80632658999 -868.248650967613 -158.627478967651 0.399683741865082 5914000 704.128822091682 -3031.88881650243 2096.77539511616 -935.113421386272 -237.950036503008 0.410192477336274 5914500 681.364020599855 -2999.62421515519 2028.98570359214 -970.638511563042 481.199581949849 0.422181290335578 5915000 695.768977453941 -3095.60407460007 2071.88120531246 -1023.72286928762 101.140377007033 0.426242465472217 5915500 682.69868856548 -3053.99939676077 2032.96011688581 -1021.03927987497 186.645534000829 0.432769474324165 5916000 707.350004643983 -3076.97440254822 2106.36752670762 -970.606875840602 486.055601596778 0.444545675519601 5916500 680.059663045835 -3102.92678600515 2025.10154952843 -1077.82523647672 514.625529515265 0.456184783196899 5917000 755.061349317121 -3148.66881076786 2248.44376395262 -900.225046815234 122.870023576739 0.464077471605941 5917500 721.395652206823 -3170.08574215419 2148.19306671428 -1021.89267543991 -37.7270809724627 0.482711094035436 5918000 682.92839268167 -3301.26246808501 2033.64413651953 -1267.61833156547 28.5522171415111 0.499739409998813 5918500 695.405275057071 -3258.59594746228 2070.79816168042 -1187.79778578186 100.388662827829 0.510696648933528 5919000 697.631413040716 -3345.25283574062 2077.42722046028 -1267.82561528034 24.040416007216 0.518332842067212 5919500 697.545955603376 -3339.66833642789 2077.1727428046 -1262.4955936233 -353.751670183973 0.516520935143425 SHAKE stats (type/ave/delta/count) on step 5920000 Bond: 1 0.957198 1.46451e-07 1000 Angle: 1 104.52 1.11011e-05 500 5920000 682.490073340996 -3343.96327782209 2032.33889637044 -1311.62438145165 670.998624422181 0.522381087085196 5920500 680.475673744283 -3232.3065727959 2026.3403583504 -1205.96621444549 -762.389547158698 0.509516548694316 5921000 716.900246028453 -3231.5935180516 2134.80651475088 -1096.78700330072 -56.3671291915821 0.4949060209428 5921500 707.188352062914 -3216.20854065446 2105.886152925 -1110.32238772947 -57.6603045881609 0.467221870723906 5922000 720.839019635197 -3072.61951115477 2146.53550996658 -926.084001188189 -117.848362584704 0.450606383428172 5922500 737.220094346523 -3018.0597742062 2195.31555322377 -822.744220982428 -48.7026200408809 0.447747178071761 5923000 721.087949646038 -3001.50872453247 2147.27678103157 -854.231943500902 332.38141536951 0.44381987308684 5923500 749.346160348013 -3065.28503778589 2231.42490712857 -833.86013065732 93.6008235135568 0.441407163788926 5924000 687.222101236589 -3082.31958658395 2046.43006740219 -1035.88951918176 161.790157931384 0.445123555763432 5924500 680.837669749972 -3122.65477476864 2027.41832064089 -1095.23645412775 -106.688592475079 0.450718070377239 5925000 717.541670269071 -3196.15934820825 2136.7165666098 -1059.44278159845 169.626191116347 0.471632362672607 5925500 717.054092892908 -3205.24908454966 2135.26464444232 -1069.98444010734 510.91641359957 0.482556101311051 5926000 708.468529332227 -3164.71103498288 2109.69830222988 -1055.012732753 29.3134131563186 0.480780962244055 5926500 684.306295182256 -3250.77002904003 2037.74729487558 -1213.02273416445 -185.535135999596 0.490965666752595 5927000 696.933655627891 -3282.85153797199 2075.34941803398 -1207.50211993801 -115.6961636724 0.50159257634904 5927500 698.016517558682 -3214.72608913456 2078.57399595432 -1136.15209318025 -241.371900661152 0.501387446823727 5928000 711.093213265953 -3258.10414409899 2117.51416279336 -1140.58998130564 175.342263008942 0.498822515016913 5928500 691.45592834725 -3237.65024764456 2059.03768156921 -1178.61256607535 149.088735172516 0.499021741083428 5929000 722.301407932116 -3349.16021307408 2150.89025259731 -1198.26996047677 70.331259823277 0.49529801147798 5929500 711.75933111598 -3306.56046510751 2119.49774800442 -1187.06271710309 -215.01519895316 0.483445138911246 SHAKE stats (type/ave/delta/count) on step 5930000 Bond: 1 0.957237 3.22336e-07 1000 Angle: 1 104.52 2.80374e-05 500 5930000 679.182466820262 -3217.20349636649 2022.48940895875 -1194.71408740774 -381.496479860129 0.466450127856568 5930500 683.134701593602 -3137.30316966986 2034.25848922994 -1103.04468043992 413.031963490712 0.451992238617706 5931000 691.108992903596 -3138.76073616938 2058.00456706072 -1080.75616910866 -45.3837743591719 0.44530482281975 5931500 709.221192714019 -3009.2242359022 2111.93960525602 -897.284630646178 253.703017951931 0.439383865758246 5932000 716.048052592876 -3153.97726591889 2132.26882822032 -1021.70843769857 -122.544539113213 0.438931842982649 5932500 702.069693572542 -2968.87583249619 2090.64366200305 -878.232170493136 -223.735781857549 0.440608853316583 5933000 717.759881760746 -3080.96347871613 2137.3663631702 -943.597115545923 -51.6158849171491 0.440261089919898 5933500 703.659146948128 -3114.67461376783 2095.37678274041 -1019.29783102742 363.003891898466 0.42795361672439 5934000 666.88066005068 -3048.07378555479 1985.85672905607 -1062.21705649872 -11.3089962385536 0.414901060407819 5934500 663.387974116616 -2996.23547401069 1975.45610675565 -1020.77936725504 74.0319436441111 0.409666454816211 5935000 675.139976798201 -2926.29517838356 2010.45156396885 -915.843614414713 342.25827691065 0.408556675405152 5935500 706.785183008071 -3005.55956231267 2104.68558432484 -900.873977987827 -84.3277378692258 0.408530214569082 5936000 675.969142760658 -3040.73418417555 2012.92067861662 -1027.81350555892 231.568398827736 0.417883531160478 5936500 666.095216334135 -3116.16355947794 1983.51781179061 -1132.64574768733 17.122085067617 0.440864656943375 5937000 658.704447737385 -3068.13273475737 1961.5093649575 -1106.62336979987 -332.043801808351 0.457914920689497 5937500 699.549964093694 -3281.74425059907 2083.14033788418 -1198.60391271489 426.135664326464 0.463029586215208 5938000 682.281630061361 -3206.90411327114 2031.71818787747 -1175.18592539367 -199.952492848238 0.450754087399157 5938500 697.927010831452 -3224.11755224394 2078.3074602048 -1145.81009203915 72.2487918742191 0.445236069230794 5939000 713.093473421666 -3241.22582074304 2123.47059597254 -1117.7552247705 190.695279724231 0.439614477018245 5939500 715.805142944907 -3074.35878407043 2131.54548476793 -942.813299302501 92.6357653481973 0.430576294615118 SHAKE stats (type/ave/delta/count) on step 5940000 Bond: 1 0.957204 3.27476e-07 1000 Angle: 1 104.52 2.24478e-05 500 5940000 701.843763772636 -3090.69929870925 2089.97088163872 -1000.72841707053 -13.2003950142637 0.425239692853447 5940500 694.823281631876 -3092.67670599118 2069.06508464141 -1023.61162134977 -145.965830792471 0.419670768415188 5941000 681.992393867777 -3027.43550236669 2030.85689188296 -996.578610483732 0.109012276828986 0.406658598322673 5941500 699.840596440399 -2996.19188838777 2084.00579138427 -912.186097003505 -6.52773443437269 0.385677980141402 5942000 696.315867190766 -2844.96123156679 2073.5097495618 -771.451482004989 191.953584550661 0.373291698249665 5942500 697.95953024084 -2820.39111194503 2078.40429745294 -741.986814492095 125.252958543439 0.369455091723635 5943000 696.767496417107 -2827.14073995094 2074.85462427762 -752.286115673322 140.410873064541 0.365422205211634 5943500 708.245203404312 -2874.71103209931 2109.0332757517 -765.677756347612 693.816476754379 0.364153407849457 5944000 704.42673198669 -2820.29305598379 2097.66251991239 -722.630536071404 109.628735298415 0.358610282463951 5944500 710.053466160882 -2930.49702162974 2114.41797346172 -816.079048168016 241.760946767258 0.35663681954452 5945000 699.808182121604 -2840.90036502523 2083.90926707797 -756.991097947268 -67.3456250296624 0.350905887876596 5945500 711.571289891525 -2763.34227938922 2118.93779334792 -644.404486041296 -21.7979907108267 0.34442545567025 5946000 716.750931151029 -2731.35622856948 2134.36188054292 -596.994348026556 107.275933847199 0.336568330139292 5946500 700.219074787237 -2742.62989727278 2085.13283527217 -657.497062000611 8.22840930122314 0.330129276021293 5947000 674.681645313467 -2626.06330376123 2009.08673107202 -616.97657268921 381.3736368252 0.324565714744753 5947500 679.760758682812 -2548.93606448284 2024.21146337627 -524.724601106567 301.716423736402 0.329445268027398 5948000 697.041678645513 -2746.32480881223 2075.67109213444 -670.653716677794 241.151703290876 0.336499588273644 5948500 727.849991691414 -2784.09767680624 2167.41298755606 -616.684689250181 313.815340427558 0.339820272083027 5949000 717.642470836322 -2669.63173372368 2137.01673348636 -532.615000237313 -64.001555497518 0.33178697428051 5949500 715.856845454281 -2658.46855469552 2131.69944601213 -526.76910868339 68.7129654516492 0.323965848362574 SHAKE stats (type/ave/delta/count) on step 5950000 Bond: 1 0.957219 2.12817e-07 1000 Angle: 1 104.52 1.39116e-05 500 5950000 712.021302455006 -2757.61879006303 2120.2778539178 -637.340936145234 198.642709968326 0.314928263481607 5950500 680.024767006363 -2674.72579736736 2024.99763508173 -649.728162285628 77.0672296804279 0.302162851319988 5951000 676.791344940104 -2618.01772975746 2015.36905630773 -602.648673449727 106.417291242775 0.291120778504514 5951500 676.587262494095 -2575.0662619954 2014.76133363264 -560.304928362761 219.37208637743 0.285512056670926 5952000 692.786014095059 -2594.90188181245 2062.99844980068 -531.903432011775 202.660281422776 0.278955876046723 5952500 715.208378287785 -2433.21828952841 2129.76842152259 -303.449868005828 -15.042571914769 0.262101560969592 5953000 702.851756693188 -2475.54886231991 2092.9725124312 -382.576349888715 140.263161133184 0.254781312934665 5953500 693.555507513845 -2400.06119793307 2065.28986980309 -334.771328129982 267.86636677604 0.253814431370021 5954000 686.380908389787 -2379.72265257243 2043.92513874655 -335.797513825883 149.666730107053 0.255114209144824 5954500 693.413920656174 -2441.98965376453 2064.86824831832 -377.121405446202 336.841062527587 0.256789451376901 5955000 706.305294118314 -2534.8714082888 2103.256557157 -431.614851131803 -136.666498007492 0.255629595223717 5955500 711.64330120936 -2466.21192334163 2119.15223075578 -347.059692585852 24.1186701263311 0.255499753311501 5956000 726.260107205725 -2496.54491886007 2162.67858304643 -333.866335813639 266.832034463812 0.256568571142324 5956500 720.201780243853 -2453.97286191299 2144.63791987419 -309.334942038799 143.317665074642 0.255518620698338 5957000 722.11694540183 -2349.247433787 2150.34095468095 -198.906479106053 127.386709086106 0.253445318126856 5957500 741.672361858323 -2254.81979832032 2208.57364560449 -46.2461527158298 129.657503071537 0.252241703938684 5958000 691.266227484944 -2354.42722796696 2058.47278479459 -295.954443172366 161.927137699161 0.250805321933305 5958500 709.652614161464 -2510.28276600968 2113.22430465696 -397.058461352718 160.553931937371 0.250378804028703 5959000 685.151201837211 -2428.91590731056 2040.26328261773 -388.652624692832 -20.8063212950194 0.246478276583552 5959500 698.820235714313 -2495.94709626074 2080.96733137883 -414.979764881911 -318.302716003203 0.245209351296618 SHAKE stats (type/ave/delta/count) on step 5960000 Bond: 1 0.957222 5.42882e-07 1000 Angle: 1 104.52 5.55207e-05 500 5960000 688.814851544726 -2322.54451760495 2051.1730058417 -271.37151176325 161.282298481198 0.242185539745122 5960500 723.103704914445 -2394.14168717024 2153.27935601041 -240.862331159828 346.191894000567 0.233866792369924 5961000 714.725629220589 -2343.90515901658 2128.33087723473 -215.574281781853 129.612885296156 0.225513707818939 5961500 694.516558371786 -2317.57632342112 2068.15171514894 -249.424608272174 37.2888090949598 0.22140089030955 5962000 714.569103244724 -2287.76170106475 2127.86476960699 -159.896931457761 35.8832632634783 0.219388361949559 5962500 708.208558709568 -2198.52932775608 2108.9241541082 -89.6051736478812 -21.8867626883002 0.217484373272811 5963000 703.85288152007 -2222.35000196318 2095.95369121353 -126.396310749649 132.758242246331 0.21507066446271 5963500 691.481164133449 -2155.05352643391 2059.11282943125 -95.9406970026544 160.599881461094 0.205701184642262 5964000 708.665296899109 -2128.08297003936 2110.28424244401 -17.7987275953446 112.738213734534 0.193899317474318 5964500 689.883364962292 -2054.45478566281 2054.35485633981 -0.0999293230011062 7.24944821239384 0.187569371052995 5965000 708.309752232262 -2091.51518021648 2109.22549113897 17.7103109224936 -6.96762854701318 0.184656504287923 5965500 684.367737784509 -1981.29343250567 2037.93026045314 56.6368279474741 201.354421669741 0.180812851995188 5966000 708.416045936151 -1955.30826746485 2109.54201563843 154.233748173585 118.78408312632 0.17608170216019 5966500 686.739064462432 -1973.56759276477 2044.99166637214 71.42407360737 313.371324363881 0.173227372181995 5967000 693.313427469565 -1936.14058458369 2064.56899676882 128.428412185131 81.8069776476843 0.170687831616155 5967500 702.828620659246 -1879.64308715062 2092.90361727283 213.260530122205 282.192425926847 0.168615677963919 5968000 734.037920799653 -1928.84374026191 2185.83958378931 256.995843527401 76.6632964010841 0.167731850964971 5968500 671.036709898912 -2012.90922876638 1998.23273581683 -14.6764929495548 132.344487955329 0.168458794795441 5969000 688.112770141181 -1981.94100141291 2049.0823273094 67.1413258964931 293.742665021953 0.169214865891328 5969500 695.166636436238 -1892.61204540591 2070.08753661752 177.475491211607 280.215889236034 0.169186107630977 SHAKE stats (type/ave/delta/count) on step 5970000 Bond: 1 0.957215 2.93241e-07 1000 Angle: 1 104.52 2.79863e-05 500 5970000 694.465827397163 -1805.97086665951 2068.00064696934 262.029780309831 141.599848226544 0.167238764743385 5970500 682.543774804068 -1876.93013765757 2032.4988101574 155.568672499827 296.288395298702 0.164821158204562 5971000 702.636137601274 -1869.04687594195 2092.33043559461 223.283559652652 145.117355939382 0.161871585552937 5971500 696.390235354168 -1960.79933082853 2073.7312052533 112.931874424773 120.855927650344 0.159879895428346 5972000 693.541239502082 -1956.08667099897 2065.24738210047 109.160711101496 155.885576463298 0.15576200914008 5972500 682.964850771481 -1864.94431430711 2033.75270248541 168.808388178294 43.0489824551686 0.151387799523585 5973000 706.405743168059 -1904.80056622026 2103.55567727446 198.755111054199 88.889346538017 0.147962578878921 5973500 691.134734524409 -1866.26040838859 2058.08122121187 191.820812823278 84.9707378350509 0.14331507176843 5974000 709.322835704542 -1853.72592904692 2112.24228072524 258.51635167832 71.3711322409571 0.138938924827698 5974500 691.300528677513 -1848.52322201848 2058.57492788879 210.051705870307 166.734017725399 0.136809031247455 5975000 714.123680917867 -1976.02887848074 2126.53837797795 150.509499497205 221.73943391829 0.136451254073482 5975500 716.827046973219 -1863.88384793343 2134.58854046386 270.704692530432 46.6843540974098 0.136073363515896 5976000 707.341813286259 -1914.97058969744 2106.34313424307 191.372544545634 172.01474470233 0.13751230072255 5976500 721.896748319252 -1841.41295460441 2149.68524536989 308.272290765482 181.722444878222 0.137700781736585 5977000 703.540538697912 -2039.62364783038 2095.02358762482 55.3999397944326 55.6796648951813 0.138197901561956 5977500 700.385828416967 -2006.15672964552 2085.62939910665 79.4726694611286 130.359799027256 0.140953808731565 5978000 702.731825453448 -1943.17163325632 2092.61537767872 149.4437444224 149.642778784503 0.142550923818188 5978500 737.805696858024 -1991.10166258868 2197.05937750551 205.957714916826 193.805594111517 0.147139098346661 5979000 686.505214734343 -1962.03089231251 2044.29530181408 82.2644095015673 210.344680662258 0.153761172438136 5979500 695.070591985847 -2006.65638195918 2069.80153264481 63.1451506856365 82.7447171066359 0.159177351234932 SHAKE stats (type/ave/delta/count) on step 5980000 Bond: 1 0.95719 8.06946e-08 1000 Angle: 1 104.52 6.73463e-06 500 5980000 695.871307507077 -1951.33501865312 2072.18592673681 120.850908083695 279.182160475293 0.161928305809094 5980500 723.476054457893 -2045.08818177481 2154.38814936837 109.299967593564 103.264660695843 0.163258356634184 5981000 726.35405896156 -2038.1457781558 2162.9583553321 124.812577176301 153.616517260882 0.168504789807769 5981500 701.454604887982 -2073.23013443654 2088.81203293301 15.5818984964667 218.510288472586 0.174317454065774 5982000 705.633872349322 -2196.08205462019 2101.25717778096 -94.8248768392386 251.025464542954 0.179069071242435 5982500 746.962772722832 -2170.76313297932 2224.32758576818 53.5644527888539 32.6535702441064 0.181319714465759 5983000 697.668797323573 -2131.14068805364 2077.53854447088 -53.6021435827529 86.7689544252255 0.183151368270856 5983500 700.849048937313 -2076.47426092179 2087.00879071668 10.5345297948857 175.409153586619 0.185455920871771 5984000 683.512801859042 -2061.62843809176 2035.384407256 -26.2440308357593 333.973784291809 0.188506245011438 5984500 690.68577165429 -2105.15075036271 2056.74428644957 -48.406463913142 244.037971469463 0.188492447556304 5985000 689.445319491289 -2049.59738752502 2053.05043172783 3.45304420280991 204.686075281152 0.18583883282554 5985500 693.578965840509 -1967.46941917005 2065.35972469415 97.8903055240962 192.019085020884 0.180065430537427 5986000 688.635899889375 -2084.2598177567 2050.64011836986 -33.6196993868375 92.1665757497429 0.173223295432446 5986500 685.400026449881 -2057.73847600568 2041.00423982496 -16.7342361807218 89.1623591765656 0.169509043214313 5987000 680.292498015626 -2035.78804296663 2025.79489230956 -9.99315065707378 4.83482839879195 0.167139680493015 5987500 685.726679330947 -2040.08641656087 2041.97695632551 1.89053976463811 172.665414873777 0.165632564445799 5988000 662.621850681281 -2028.06851638239 1973.1747219885 -54.8937943938859 12.6149029557715 0.162458919617737 5988500 700.226503850931 -2057.93179683301 2085.15495775526 27.2231609222563 -40.7061576023481 0.16107713283816 5989000 734.934992676004 -2023.81573908728 2188.51091065304 164.695171565764 237.894592404738 0.162013646699932 5989500 681.04079142682 -2045.6960709684 2028.02318230947 -17.6728886589258 160.643745152032 0.164240697009929 SHAKE stats (type/ave/delta/count) on step 5990000 Bond: 1 0.957176 1.17357e-07 1000 Angle: 1 104.52 9.2188e-06 500 5990000 714.635846054206 -2145.2970574245 2128.06351829662 -17.2335391278752 197.18816345335 0.169944519936621 5990500 694.54379877206 -2060.68454672939 2068.23283240939 7.54828568000039 164.191355253458 0.175091040326201 5991000 664.524631409528 -1962.88538280924 1978.84087807829 15.9554952690489 297.085631529782 0.177829640846798 5991500 670.97455715914 -2024.14860162423 1998.04765557099 -26.1009460532439 229.518736285952 0.18077219843806 5992000 676.977173192171 -2093.26389873354 2015.92242111034 -77.3414776232028 -78.2571698760167 0.184813368374936 5992500 682.982522024967 -2196.07057390762 2033.80532446074 -162.265249446881 233.666755044279 0.19647039238826 5993000 698.404979167501 -2181.86518762995 2079.73076829165 -102.134419338293 39.4767542729092 0.202488874538735 5993500 711.436679657749 -2250.10303855609 2118.53694705779 -131.566091498303 181.337323345403 0.207935058379331 5994000 705.057956671922 -2239.8171417453 2099.54219923705 -140.274942508255 150.163268611525 0.211453686595906 5994500 717.38379213699 -2134.05121449562 2136.24643249174 2.19521799611948 243.254030129826 0.214442216855441 5995000 755.789009088776 -2205.58801851707 2250.61061049739 45.0225919803261 -16.8816583981855 0.218530851171313 5995500 728.09482653918 -2301.35233590192 2168.14206392469 -133.210271977223 113.45973444983 0.222902243949356 5996000 713.136324492436 -2304.45565035058 2123.59819914405 -180.857451206535 77.0420311754658 0.223201557399008 5996500 707.547539937043 -2336.98410557497 2106.95575307922 -230.028352495754 101.203941985279 0.221403934631355 5997000 703.099759015281 -2335.88229276294 2093.7110209975 -242.171271765444 379.445330601388 0.220723781366744 5997500 686.050577879218 -2313.73751681708 2042.94147089333 -270.796045923746 195.297262029283 0.21974246334541 5998000 694.64596103266 -2307.99185473398 2068.53705417622 -239.454800557761 -34.1689617087485 0.217497930908688 5998500 713.492941730998 -2255.90486601614 2124.66014438451 -131.244721631635 178.933109582884 0.220363971222051 5999000 723.303930978711 -2302.35062646194 2153.87559503918 -148.47503142276 189.753669926963 0.226778862942312 5999500 706.271787079028 -2431.58120634131 2103.15677891567 -328.424427425641 210.313943464509 0.235537650795156 SHAKE stats (type/ave/delta/count) on step 6000000 Bond: 1 0.957185 7.28808e-07 1000 Angle: 1 104.52 4.57959e-05 500 6000000 684.123861927018 -2374.11576995101 2037.20403979379 -336.911730157225 110.482951670444 0.239501270002793 6000000 684.12386 -2374.1158 2037.204 -336.91173 110.48295 0.23950127 15.311409 14.702314 15.231142 Loop time of 2069.32 on 8 procs for 1000000 steps with 1500 atoms Performance: 20.876 ns/day, 1.150 hours/ns, 483.250 timesteps/s, 724.875 katom-step/s 92.7% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.23 | 285.82 | 319.48 | 116.0 | 13.81 Bond | 1.1897 | 1.2257 | 1.2675 | 1.9 | 0.06 Kspace | 1110.7 | 1144.2 | 1178.7 | 57.8 | 55.30 Neigh | 16.713 | 16.732 | 16.765 | 0.5 | 0.81 Comm | 34.634 | 34.91 | 35.235 | 3.3 | 1.69 Output | 0.048108 | 0.048588 | 0.04904 | 0.1 | 0.00 Modify | 578.81 | 580.75 | 582.02 | 4.6 | 28.06 Other | | 5.585 | | | 0.27 Nlocal: 187.5 ave 252 max 114 min Histogram: 1 0 0 2 1 0 2 1 0 1 Nghost: 1856.5 ave 1964 max 1750 min Histogram: 1 0 1 1 2 0 1 0 1 1 Neighs: 15500 ave 21565 max 5776 min Histogram: 1 0 0 1 1 1 1 0 1 2 Total # of neighbors = 124000 Ave neighs/atom = 82.666667 Ave special neighs/atom = 2 Neighbor list builds = 39152 Dangerous builds = 0 System init for write_restart ... PPPMDisp initialization ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Coulomb G vector (1/distance)= 0.3026829366069412 Coulomb grid = 32 32 32 Coulomb stencil order = 4 Coulomb estimated absolute RMS force accuracy = 0.020192297 Coulomb estimated relative force accuracy = 6.0808502e-05 using double precision KISS FFT 3d grid and FFT values/proc = 9261 4096 Dispersion G vector (1/distance)= 0.2878180609809027 Dispersion grid = 32 32 32 Dispersion stencil order = 4 Dispersion estimated absolute RMS force accuracy = 0.00010080347 Dispersion estimated relative force accuracy = 3.0356664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9261 4096 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Last active /omp style is kspace_style pppm/disp/tip4p/omp PPPMDisp initialization ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Coulomb G vector (1/distance)= 0.3026829366069412 Coulomb grid = 32 32 32 Coulomb stencil order = 4 Coulomb estimated absolute RMS force accuracy = 0.020192297 Coulomb estimated relative force accuracy = 6.0808502e-05 using double precision KISS FFT 3d grid and FFT values/proc = 9261 4096 Dispersion G vector (1/distance)= 0.2878180609809027 Dispersion grid = 32 32 32 Dispersion stencil order = 4 Dispersion estimated absolute RMS force accuracy = 0.00010080347 Dispersion estimated relative force accuracy = 3.0356664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9261 4096 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Last active /omp style is kspace_style pppm/disp/tip4p/omp Setting up Verlet run ... Unit style : real Current step : 6000000 Time step : 0.5 SHAKE stats (type/ave/delta/count) on step 6000000 Bond: 1 0.957185 7.28808e-07 1000 Angle: 1 104.52 4.57959e-05 500 6000000 684.123861927018 -2374.09903700872 2037.20403979379 -336.894997214934 16.608409778952 0.239501270002793 Per MPI rank memory allocation (min/avg/max) = 11.76 | 11.79 | 11.8 Mbytes Step Temp PotEng KinEng TotEng Press Density c_COM[1] c_COM[2] c_COM[3] 6000000 684.12386 -2374.099 2037.204 -336.895 16.60841 0.23950127 15.311409 14.702314 15.231142 6000500 715.449234030896 -2401.61145999384 2130.48564879703 -271.125811196811 79.2239415269857 0.244144122622596 6001000 712.021124366777 -2424.724023008 2120.27732360147 -304.446699406534 144.36984081579 0.247845181571556 6001500 729.565251607631 -2430.0354170764 2172.52073868868 -257.514678387722 366.53401507853 0.24888737370569 6002000 711.062485490403 -2447.03382271468 2117.42266072484 -329.611161989834 125.85944008013 0.247226817968528 6002500 670.801484666148 -2329.16320126808 1997.53227524073 -331.630926027353 12.7822335142813 0.24565317736528 6003000 707.789055432421 -2421.64539511767 2107.67494498325 -313.97045013442 138.658407636468 0.245189585489374 6003500 688.703912739471 -2462.42455432206 2050.84264902357 -411.581905298489 168.235752745878 0.244674114699322 6004000 686.86679278261 -2407.53601746148 2045.37201949873 -362.16399796275 24.45725691822 0.246851110967577 6004500 699.827304835475 -2448.16595077096 2083.96621125448 -364.199739516483 94.830096969737 0.25404631473951 6005000 743.366969198825 -2538.7219922301 2213.61989689327 -325.102095336829 111.122318903497 0.256872208638245 6005500 746.019060389708 -2542.12225933457 2221.5173715885 -320.604887746078 201.435935525065 0.257575551363244 6006000 710.454341531517 -2493.8337703519 2115.61171186197 -378.222058489926 150.549521542965 0.254986670368115 6006500 709.157004641159 -2478.73440825134 2111.7484641358 -366.985944115535 161.690570363955 0.252480818809692 6007000 703.022624642053 -2375.18155963078 2093.4813280055 -281.70023162528 58.8367623008384 0.252181863798966 6007500 709.819694596985 -2435.0553256243 2113.72184166328 -321.333483961021 4.74830817629588 0.255779446158261 6008000 720.823744381675 -2525.55069254424 2146.49002287 -379.060669674242 249.318930812954 0.263827506001352 6008500 738.886006805514 -2520.87655035775 2200.27635605536 -320.60019430239 474.775482959797 0.26952373309057 6009000 686.037370509475 -2603.13666437783 2042.90214160153 -560.234522776305 143.342724679373 0.26857504021064 6009500 712.674937349996 -2483.0068815073 2122.22426702035 -360.782614486944 224.143260139385 0.269559702043324 SHAKE stats (type/ave/delta/count) on step 6010000 Bond: 1 0.9572 3.6866e-07 1000 Angle: 1 104.52 4.62146e-05 500 6010000 722.429569044154 -2575.5249332922 2151.27189450416 -424.253038788044 219.291892288207 0.268943199870378 6010500 721.485303081945 -2594.59446437152 2148.4600317116 -446.134432659917 344.295026302712 0.271977796181795 6011000 700.702282067054 -2695.07700715685 2086.57174403896 -608.505263117883 145.353769952129 0.273408768087388 6011500 675.385991465921 -2629.81984241607 2011.18415363984 -618.635688776234 -182.123073275954 0.279037171210486 6012000 637.92018351178 -2597.79786206814 1899.61737521565 -698.18048685249 -55.0419940818694 0.283406951270862 6012500 719.008078087927 -2678.08171336975 2141.08327869048 -536.998434679268 160.683150292683 0.28607525738777 6013000 698.114597862404 -2567.27182029677 2078.8660623506 -488.405757946172 420.982085667794 0.285037098341584 6013500 704.312260810783 -2548.78853830534 2097.32164429764 -451.466894007695 55.3703115758469 0.279564159885942 6014000 680.429825894913 -2545.56456410338 2026.20383128396 -519.360732819424 60.3315400604563 0.269769665892664 6014500 704.305425299138 -2538.9751005293 2097.30128931119 -441.673811218107 -4.76650777432676 0.260666584659556 6015000 709.930219684191 -2480.98636032287 2114.05096649971 -366.935393823162 207.811483775515 0.255180299910214 6015500 651.619783877215 -2567.1319662031 1940.41244575947 -626.719520443631 -10.0551106462453 0.250534555434107 6016000 723.486547518277 -2523.41887064929 2154.4193959104 -368.999474738885 142.345564540756 0.248233197205029 6016500 721.31283305147 -2490.19543791177 2147.94644541184 -342.248992499933 36.4398063370197 0.24617731701505 6017000 726.781828307854 -2414.9485018393 2164.23217939945 -250.716322439854 205.992894474156 0.246473597926915 6017500 695.156850185151 -2407.68210975799 2070.05839483289 -337.623714925103 307.820984120645 0.246445567685668 6018000 704.484159420964 -2340.98517411427 2097.83352900534 -243.151645108927 17.1227937678111 0.245086684267365 6018500 711.452695484724 -2467.21576712552 2118.58463945566 -348.631127669863 279.204534307958 0.250683791232418 6019000 712.4047686909 -2468.03791353399 2121.41975088758 -346.618162646413 286.251809379686 0.252664299993618 6019500 703.04385131786 -2431.80375973262 2093.54453742139 -338.259222311233 95.5387922976026 0.251517071446775 SHAKE stats (type/ave/delta/count) on step 6020000 Bond: 1 0.957227 3.77291e-07 1000 Angle: 1 104.52 3.65914e-05 500 6020000 683.137788426905 -2390.16203181127 2034.26768129241 -355.894350518854 152.563571614182 0.245579974374196 6020500 696.048272896889 -2395.87229468343 2072.71289944905 -323.15939523438 53.7658685205829 0.238738749226583 6021000 695.985489755784 -2225.69207275424 2072.52594197569 -153.166130778543 22.8720311898693 0.233541509385475 6021500 724.91676352647 -2289.28721439237 2158.67833495904 -130.608879433326 174.22161421053 0.23039096451049 6022000 706.3228609418 -2372.50713942055 2103.30886815763 -269.198271262922 251.022075824772 0.227015031176055 6022500 696.312768142646 -2225.95876721199 2073.5005211257 -152.458246086293 271.532256810227 0.226140519930696 6023000 704.530251084173 -2200.45181706142 2097.97078210776 -102.481034953652 10.2786999869331 0.227107016398876 6023500 739.147487879137 -2351.09585216241 2201.05500204208 -150.040850120322 119.414007070708 0.237548827155104 6024000 724.416777903559 -2353.64558063027 2157.18946315158 -196.456117478686 46.3160267761444 0.249278979892549 6024500 688.892845716603 -2437.89453300532 2051.40525916726 -386.489273838054 344.108685113369 0.258667813255012 6025000 694.730008797033 -2361.12142565045 2068.78733406653 -292.33409158392 -68.9013504868303 0.263380916678967 6025500 742.698649636946 -2520.74840871453 2211.62975536028 -309.118653354256 297.355891428433 0.270618980251115 6026000 682.904922486088 -2399.80416425547 2033.57424628486 -366.229917970612 215.379246903282 0.271071582644978 6026500 693.925381269139 -2470.48397264472 2066.39129068669 -404.092681958023 151.031398105505 0.273266196368454 6027000 698.301960196588 -2484.73170412332 2079.4239953878 -405.307708735518 -20.8917046610078 0.276338034427391 6027500 696.743592774408 -2546.62043818914 2074.78344331145 -471.836994877689 202.852111509692 0.287556999401031 6028000 714.499510120669 -2653.49992634275 2127.65753316728 -525.842393175467 269.217578666581 0.297742012720412 6028500 699.328813295646 -2621.52565941494 2082.48178857131 -539.043870843632 78.295729585812 0.30166869879946 6029000 699.149716482833 -2648.07659103574 2081.94846884533 -566.128122190411 140.985469949176 0.307246891603778 6029500 688.353428762521 -2611.52253715978 2049.79896758887 -561.723569570903 -81.1641287349494 0.311824569901342 SHAKE stats (type/ave/delta/count) on step 6030000 Bond: 1 0.957182 2.43519e-07 1000 Angle: 1 104.52 3.14635e-05 500 6030000 696.158377461495 -2675.8399569194 2073.04077204099 -602.799184878414 508.83042863624 0.322401417810015 6030500 678.882283431643 -2647.72473661295 2021.59551408677 -626.129222526182 623.571629917819 0.329246147864702 6031000 724.432055816609 -2651.44770346794 2157.23495816779 -494.212745300148 -39.0302365143658 0.327240594842627 6031500 684.999651899407 -2685.46033983633 2039.81199278163 -645.648347054705 -24.8816666783795 0.32514826676566 6032000 683.952753537519 -2672.38247435525 2036.69450822834 -635.687966126907 93.8820679103622 0.330163319629962 6032500 703.947870274637 -2790.24575572104 2096.23655150434 -694.0092042167 559.033235142723 0.338193095424676 6033000 672.179132639145 -2732.037878999 2001.63467565707 -730.403203341925 126.647700215805 0.343025783546905 6033500 702.780691662777 -2909.2454867733 2092.7608929057 -816.484593867594 17.7107789284725 0.345049842003653 6034000 670.586876082183 -2755.01988491554 1996.89320752425 -758.126677391291 123.272839953031 0.339741776508656 6034500 644.588160489468 -2713.77957612945 1919.47347203112 -794.306104098328 147.700478127702 0.335387654925207 6035000 682.081951957205 -2686.18037229335 2031.12358058034 -655.05679171301 77.4065377606552 0.335483903524548 6035500 681.665897682741 -2687.22092070517 2029.88464199643 -657.336278708739 414.723277014446 0.333921230244242 6036000 677.12706815625 -2588.25343774066 2016.3687827173 -571.884655023357 -3.19670981353209 0.322981409681594 6036500 699.191019129732 -2579.85058136956 2082.07146107496 -497.779120294604 89.6231833923042 0.309268657065712 6037000 720.403801718859 -2580.86342298786 2145.23950532956 -435.623917658299 -197.215110235102 0.297240414206068 6037500 701.395778640567 -2582.12173608332 2088.63685841338 -493.484877669941 -62.0170514138234 0.292410908080838 6038000 696.20318247229 -2635.22628680569 2073.17419371223 -562.052093093463 -22.8156099860806 0.289117553707816 6038500 689.047619315122 -2588.30588671478 2051.86614851451 -536.439738200277 147.793622329803 0.28194923572111 6039000 740.496334925857 -2524.19447781401 2205.07163821803 -319.122839595984 203.071918092639 0.279697210690869 6039500 750.992888347141 -2572.35931418303 2236.32858191462 -336.030732268406 -162.421051500677 0.277533005634597 SHAKE stats (type/ave/delta/count) on step 6040000 Bond: 1 0.957196 6.29915e-08 1000 Angle: 1 104.52 4.07199e-06 500 6040000 730.204947253958 -2554.36570655019 2174.42564308898 -379.940063461208 282.922442379359 0.277425794802638 6040500 695.855088752295 -2510.54175563042 2072.13763005459 -438.40412557583 424.743147488155 0.280901956691203 6041000 697.173025416168 -2608.44366221684 2076.06222038867 -532.381441828165 334.73014675001 0.282650448549774 6041500 726.356914975578 -2502.74600856833 2162.96686005415 -339.779148514175 413.572290979898 0.278298711820914 6042000 732.456948193598 -2428.59538670807 2181.13171733544 -247.463669372628 43.0288620930148 0.268195047391321 6042500 732.741318300082 -2385.29029141561 2181.97852295349 -203.311768462122 108.824226259791 0.25730680655482 6043000 672.190124822583 -2479.99203310462 2001.66740850233 -478.32462460229 -34.2841338285591 0.251472503349587 6043500 692.248565889391 -2552.2531328766 2061.39802081888 -490.855112057714 52.0474651720209 0.248678688854601 6044000 690.135887408328 -2440.04276809311 2055.10682506336 -384.935943029749 108.328821028411 0.24480579321538 6044500 696.655522570375 -2377.80818169827 2074.52118528271 -303.286996415556 63.137570036294 0.242590011648252 6045000 685.35099267948 -2374.03360436214 2040.85822562971 -333.175378732429 283.293945995647 0.23956967279477 6045500 707.132914419688 -2475.89356620428 2105.72106909001 -370.172497114271 337.009293882062 0.234763826011189 6046000 723.215269460789 -2314.61026168965 2153.61157617866 -160.998685510998 223.500697303955 0.226201427718151 6046500 693.717635658429 -2412.27698782489 2065.77265973265 -346.504328092235 89.1628322915651 0.216155968581246 6047000 669.527626243707 -2343.66444877563 1993.73894238283 -349.925506392808 366.240110110673 0.213484549343215 6047500 698.003267993179 -2379.97057443208 2078.53454101075 -301.436033421337 212.082089457726 0.214099151890476 6048000 718.713112856642 -2426.3678378879 2140.20492259999 -286.162915287905 185.615078095609 0.215393283113866 6048500 709.976417111799 -2408.64541296794 2114.18853455045 -294.456878417487 237.566315824866 0.215348170256129 6049000 678.628365011305 -2289.22585940082 2020.83938839013 -268.38647101069 -159.23070507064 0.212144705800486 6049500 702.616846650204 -2285.12890539495 2092.27299043644 -192.855914958508 60.7733420038587 0.209351809892882 SHAKE stats (type/ave/delta/count) on step 6050000 Bond: 1 0.95723 2.28995e-07 1000 Angle: 1 104.52 1.6673e-05 500 6050000 689.779424758953 -2133.23381470153 2054.0453401631 -79.1884745384327 33.5014182219965 0.202864538062819 6050500 687.853449806987 -2156.75043642476 2048.31011563573 -108.440320789033 133.474360749941 0.192765822328511 6051000 703.843931391579 -2036.85887729151 2095.9270392592 59.0681619676943 113.219896032403 0.186134796268934 6051500 720.456244828023 -2165.77539756014 2145.39567195346 -20.3797256066746 221.043384034731 0.184639750942654 6052000 709.483108780049 -2039.9634895369 2112.71954657586 72.7560570389555 132.40773257752 0.18147384178987 6052500 706.464708594157 -2039.09654191461 2103.73126624444 64.6347243298292 51.4497764710719 0.179588183061266 6053000 686.080588399318 -1981.19752045861 2043.03083709759 61.8333166389846 226.15385386801 0.178711754256932 6053500 728.840620419302 -2026.55917560919 2170.3629107479 143.803735138708 285.663448534965 0.175983508843451 6054000 732.368587870631 -1984.75040932322 2180.86859538206 196.118186058835 202.352971216394 0.168468491959268 6054500 717.695518651183 -1940.0830302092 2137.17470082057 197.091670611374 348.922673952923 0.16255774888627 6055000 727.031202847817 -1931.40967175565 2164.97477419625 233.565102440603 286.752772331143 0.158471207316569 6055500 718.357515730166 -1966.28070777541 2139.14601507913 172.865307303719 194.348155130468 0.156250968051566 6056000 711.439087099871 -1921.9738176569 2118.54411600933 196.570298352431 109.608888763297 0.15531174282918 6056500 709.642305261741 -1879.96440011381 2113.19360651394 233.229206400129 216.954365226114 0.155451019121486 6057000 729.428708677641 -1947.17279042422 2172.11413715925 224.941346735029 162.413942752147 0.158153990635527 6057500 734.697532540952 -1919.37938886916 2187.80379491956 268.424406050407 138.747995043218 0.160814340016727 6058000 692.235853545073 -1986.9249641647 2061.36016562826 74.435201463566 301.915993902625 0.163731405138927 6058500 664.464534952594 -1822.22683829405 1978.66192109161 156.435082797567 406.403939634463 0.163302912113479 6059000 666.707898160952 -1844.18376709536 1985.34227364929 141.158506553927 -62.5731081743636 0.157120538945773 6059500 706.908777116387 -1757.06957026806 2105.05362647447 347.984056206413 86.2518302299626 0.15254160977858 SHAKE stats (type/ave/delta/count) on step 6060000 Bond: 1 0.957217 1.65466e-07 1000 Angle: 1 104.52 1.04117e-05 500 6060000 700.804017935116 -1813.31863180294 2086.87469608163 273.556064278692 201.465198321029 0.148547146441225 6060500 696.826475097886 -1914.69919237596 2075.03025271778 160.331060341819 76.6196834172613 0.144765701018667 6061000 707.843585359762 -1903.6731948855 2107.83732579534 204.164130909841 152.594170898216 0.142594560990142 6061500 692.604395776547 -1819.53143752638 2062.4576214613 242.926183934926 81.7382011363552 0.140554998503554 6062000 701.855004107197 -1747.99029678196 2090.00435343564 342.014056653682 86.0409908891456 0.138422709182809 6062500 705.140369240369 -1762.85302068011 2099.78760979311 336.934589113002 106.529262958424 0.136543327663187 6063000 698.789983092475 -1755.7246358993 2080.87724423694 325.152608337639 121.137063771347 0.134180282223234 6063500 708.285107973031 -1766.69664264689 2109.15210474323 342.455462096347 80.8732344459041 0.13196579453812 6064000 696.906502108951 -1769.58540759869 2075.26855949131 305.683151892624 162.785431227704 0.129772645879834 6064500 684.716271369418 -1771.97013562483 2038.96813395339 266.997998328565 136.636010943377 0.12633470245151 6065000 662.898032988648 -1774.10656102167 1973.99714573894 199.890584717267 83.4587058568714 0.12285087723845 6065500 695.792167180229 -1656.44968601316 2071.95026035746 415.500574344303 147.962511611544 0.120534119947389 6066000 703.948127087796 -1652.12289387196 2096.23731625008 444.11442237812 114.361883460873 0.117456044646883 6066500 691.183976552088 -1655.29054891979 2058.22785556172 402.937306641927 153.987668011072 0.116632453761419 6067000 688.44105610199 -1705.1069474367 2050.05990684257 344.952959405862 96.1209333414687 0.115764325944513 6067500 694.876240759534 -1744.49157626434 2069.22278788028 324.73121161594 145.417478865893 0.116190271607036 6068000 686.509292075925 -1685.92977005497 2044.30744344106 358.377673386092 141.569370899383 0.117482300983424 6068500 710.419908983024 -1672.65983834265 2115.50917761227 442.84933926962 51.5602119705391 0.119541604379601 6069000 718.385732272817 -1719.22854298892 2139.23003912489 420.001496135969 162.339315114483 0.122373843049442 6069500 704.086268795644 -1680.81053279683 2096.64867866696 415.838145870135 311.86164213758 0.126076290611236 SHAKE stats (type/ave/delta/count) on step 6070000 Bond: 1 0.957192 1.75756e-07 1000 Angle: 1 104.52 1.85439e-05 500 6070000 710.118962091144 -1770.81991447579 2114.61300915795 343.793094682165 195.09736456733 0.1277254072966 6070500 693.511386306929 -1734.80214824111 2065.15848438303 330.356336141926 189.161733445553 0.12866070437443 6071000 686.865506321714 -1745.20458745812 2045.36818863786 300.163601179745 124.486731801155 0.130466475872089 6071500 740.502178152489 -1744.98115226282 2205.08903834915 460.107886086324 212.616203275154 0.13337589345817 6072000 710.911060680701 -1630.85487744344 2116.97174349886 486.11686605542 226.642535329186 0.136737261727393 6072500 721.302058703084 -1835.39914849743 2147.91436124217 312.515212744741 209.142347063497 0.141823432377192 6073000 715.284018246415 -1798.86583446175 2129.9936644031 331.127829941352 116.9984959029 0.147163932970141 6073500 682.071901722987 -1782.42264493407 2031.09365269901 248.671007764942 73.0660848072236 0.149502379313041 6074000 696.130266567717 -1837.63921839713 2072.95706259954 235.317844202403 165.233696798715 0.151462357134709 6074500 693.356331038701 -1815.72870858391 2064.69675627149 248.968047687589 324.512620300103 0.152914913541572 6075000 678.779370994996 -1946.82327005685 2021.28905842377 74.4657883669195 258.868018755718 0.154153017651654 6075500 757.792498900433 -1914.53944620848 2256.57666104049 342.037214832006 146.815356386097 0.155711708207851 6076000 723.130021325753 -1935.51950797319 2153.35772178949 217.838213816302 231.234520482087 0.159100922543173 6076500 703.908536758789 -1969.45181841208 2096.11942301074 126.667604598658 227.82673041148 0.168592002294875 6077000 716.211963599806 -1966.86977258027 2132.75692720951 165.887154629238 125.669632097842 0.173188291524204 6077500 688.215199996154 -2056.90287817219 2049.38734592658 -7.51553224560894 51.6812129508015 0.176416484243509 6078000 680.896550775317 -2064.97332461488 2027.59365827984 -37.3796663350354 291.72952732127 0.180052255344065 6078500 667.138178619759 -2059.07379060423 1986.6235753809 -72.4502152233306 191.662674541124 0.182768370837349 6079000 701.94570530915 -2079.95542418848 2090.27444612691 10.3190219384292 133.295128134049 0.18795657624537 6079500 706.488151972989 -2183.17897732723 2103.80107662341 -79.3779007038261 260.830928656372 0.192437861873116 SHAKE stats (type/ave/delta/count) on step 6080000 Bond: 1 0.957196 2.11951e-07 1000 Angle: 1 104.52 1.62062e-05 500 6080000 690.9229080429 -2144.5402243125 2057.45043812143 -87.0897861910657 83.2361845568175 0.193416173536488 6080500 683.13944391949 -2167.48488283891 2034.27261106664 -133.212271772269 66.0623129322098 0.196622543523402 6081000 683.05627843442 -2218.67558516646 2034.02495845344 -184.650626713019 93.9932721379615 0.202922079867362 6081500 687.091652042424 -2099.81633273389 2046.04161197748 -53.7747207564112 226.250373902589 0.214575783477624 6082000 700.386934015221 -2258.69424380334 2085.63269138946 -173.061552413881 144.241734554743 0.221884869711335 6082500 690.336578293283 -2224.43429335162 2055.70444824877 -168.729845102846 104.577373812684 0.220525720842383 6083000 706.043676169785 -2299.43031544221 2102.47750358018 -196.952811862032 246.101260047438 0.218482720962676 6083500 724.839556916041 -2260.27307880614 2158.44842685699 -101.82465194915 48.3716485138073 0.217153278359208 6084000 728.045438160112 -2280.37035651659 2167.99499376539 -112.3753627512 183.555110761826 0.217993353713881 6084500 734.126371119499 -2182.88202138613 2186.10297373803 3.22095235189681 241.805106979738 0.215690329134854 6085000 716.376930444669 -2266.96943414806 2133.24817030376 -133.721263844302 107.6059392109 0.213937570528482 6085500 670.381468827625 -2203.04588980966 1996.28153979553 -206.764350014131 -30.1923412412583 0.20887329158564 6086000 692.141935819751 -2207.73720535823 2061.08049467965 -146.65671067858 74.9412791920975 0.204993786329453 6086500 703.71833561228 -2250.3430451623 2095.55303647519 -154.790008687105 -100.799518692058 0.198953517102907 6087000 686.748806011945 -2162.53864740644 2045.02067504312 -117.517972363315 -3.3371664791962 0.191495553528054 6087500 711.526979249076 -2207.15294572437 2118.8058438212 -88.3471019031708 159.575052037485 0.185257808719992 6088000 699.085802841748 -2167.58008106263 2081.75814493608 -85.8219361265551 99.8452229080564 0.180409753300173 6088500 694.089363715604 -2188.67693955958 2066.87960241062 -121.797337148969 58.1509027518143 0.176379929362984 6089000 670.520755205027 -2115.59268655687 1996.69631084288 -118.896375713985 78.6259535724022 0.173283963479507 6089500 690.79226769897 -2172.99236402519 2057.06141348536 -115.930950539827 160.176103447659 0.172100037304001 SHAKE stats (type/ave/delta/count) on step 6090000 Bond: 1 0.957217 2.30009e-07 1000 Angle: 1 104.52 1.63491e-05 500 6090000 691.997884512469 -2081.46856057372 2060.65153448477 -20.8170260889506 293.442833753959 0.168529062137734 6090500 704.492016549964 -2088.51288123884 2097.85692619382 9.34404495498484 195.019488402624 0.162277418018729 6091000 719.097851493691 -2007.41135934975 2141.35060856313 133.939249213382 436.765390576813 0.158798850532135 6091500 703.29565065758 -2021.82118742508 2094.2943528578 72.4731654327252 248.421396955733 0.156436870056792 6092000 700.16726488828 -2032.27393261988 2084.97855424014 52.7046216202575 219.999772444034 0.155836336856319 6092500 707.882578370983 -2089.06320506864 2107.95344032431 18.8902352556711 70.3539738497556 0.155887222728377 6093000 655.529152576812 -2011.69959447278 1952.05387818288 -59.6457162898992 113.794112955165 0.154113486670013 6093500 717.837087008924 -1930.61075709717 2137.59626721571 206.985510118541 233.723181852444 0.152548312328348 6094000 727.137951161155 -1869.05758771098 2165.29265244502 296.235064734043 64.3973248994322 0.152172031490555 6094500 735.35401156688 -1883.62912828053 2189.75867735839 306.129549077861 291.422525355045 0.154411874413446 6095000 707.981336894191 -1942.7109853654 2108.24752634241 165.536540977017 175.276355104301 0.157697565678207 6095500 689.429640405861 -1983.25899510133 2053.00374208879 69.7447469874583 44.0463680781802 0.161539798977047 6096000 697.03427089174 -1982.12617283861 2075.64903310865 93.5228602700445 169.78364629738 0.167833471736095 6096500 702.866325761047 -2138.25519322595 2093.01589662747 -45.239296598485 184.24081254845 0.171087900474762 6097000 710.383000115112 -2082.63476229522 2115.39926930618 32.7645070109611 110.675515923458 0.173545298102725 6097500 700.047589793234 -2063.17304385424 2084.62218224282 21.4491383885725 81.0902917992196 0.174007462284787 6098000 703.214826192967 -1989.85560552447 2094.05367140377 104.198065879303 273.021052647438 0.173635374843826 6098500 704.318236646321 -2103.2837388487 2097.33943931544 -5.94429953326471 173.033390327563 0.173720202054475 6099000 708.636679128989 -2136.29280353668 2110.19902361137 -26.0937799253106 278.771225286854 0.175323602283311 6099500 722.041147251671 -2065.8842113791 2150.11524073307 84.2310293539736 284.926531322047 0.176395551153269 SHAKE stats (type/ave/delta/count) on step 6100000 Bond: 1 0.957201 4.01787e-07 1000 Angle: 1 104.52 4.08138e-05 500 6100000 736.096576295287 -2104.41131395222 2191.96990831919 87.5585943669762 98.492649998115 0.177972892828721 6100000 736.09658 -2104.4113 2191.9699 87.558594 98.49265 0.17797289 15.343808 14.671343 15.25519 6100500 688.819858041128 -2111.90283232292 2051.18791433308 -60.7149179898429 206.055561181168 0.177902959383448 6101000 680.386883845934 -2043.85779949868 2026.07595719489 -17.781842303797 74.0278216890969 0.176290963321725 6101500 732.690665601717 -1939.70753505945 2181.82768786722 242.120152807768 202.11846204542 0.17252545298549 6102000 705.291124943462 -1897.78361597678 2100.23653453387 202.452918557095 31.0094198384519 0.16730040827599 6102500 707.984132239874 -1915.40800612914 2108.25585040453 192.847844275386 124.213304450107 0.161193346957783 6103000 705.336719067881 -1858.98101253829 2100.37230605073 241.391293512441 133.311829220216 0.157987231194449 6103500 710.433586597733 -1967.12174723654 2115.54990721328 148.42815997674 210.095859729771 0.15772888354907 6104000 667.815422274912 -1949.76159619624 1988.64029133979 38.8786951435468 130.824359030168 0.155403772100812 6104500 675.742731278767 -1944.17402756187 2012.24646388559 68.0724363237164 260.173241867159 0.154435758207382 6105000 706.506704460024 -1948.37717090105 2103.85632276177 155.479151860726 131.574180383979 0.155193212835648 6105500 722.81346004192 -1980.03498236243 2152.41505634226 172.380073979824 233.419747732074 0.158483138218554 6106000 731.36553000079 -2076.26979643493 2177.88166032788 101.611863892952 145.19081582347 0.160813080078407 6106500 708.591810299804 -2018.65778791013 2110.06541189986 91.4076239897277 196.647156410637 0.159439375831652 6107000 718.674555840593 -2056.1524984671 2140.0901063902 83.9376079230983 111.520499985019 0.157004886730685 6107500 689.183588363403 -1950.76773280571 2052.2710411222 101.503308316494 152.416581385112 0.155105222105947 6108000 696.983754542329 -1916.42685241961 2075.49860404628 159.071751626671 256.290140117316 0.153106532758343 6108500 696.432394730911 -1916.59778791673 2073.85674867811 157.258960761382 217.481600262969 0.150325680540054 6109000 707.200628536121 -1943.93113357019 2105.92271016588 161.991576595694 180.239248343934 0.147622326081564 6109500 690.919906586782 -2040.00025327213 2057.44150029764 17.4412470255065 117.634726059642 0.143930776559074 SHAKE stats (type/ave/delta/count) on step 6110000 Bond: 1 0.957226 2.27573e-07 1000 Angle: 1 104.52 2.53945e-05 500 6110000 719.793084482188 -1961.78029371261 2143.42089368486 181.640599972248 201.128473137154 0.138963380235097 6110500 704.474298594019 -1838.47778578585 2097.80416514654 259.326379360687 177.229674081905 0.136058771837498 6111000 693.435483073217 -1716.44375210103 2064.93245751428 348.488705413252 103.88897737839 0.135855957149666 6111500 698.365014120793 -1784.1734050397 2079.61175920699 295.438354167294 13.8849799076038 0.135831133586423 6112000 732.057678794307 -1655.46434265701 2179.94276124361 524.478418586601 147.193750789784 0.135578313415384 6112500 717.011194416656 -1801.04126185171 2135.13690010539 334.095638253684 162.851453002579 0.136559332923803 6113000 704.490607667129 -1768.6931454595 2097.85273078132 329.159585321816 169.540725438675 0.14275088840707 6113500 713.889391100658 -1815.10982971666 2125.84070290964 310.73087319298 141.042487816489 0.150072300991893 6114000 721.775060931677 -1878.77321262504 2149.32288110904 270.549668483998 251.208154109019 0.153633987682574 6114500 690.03622240478 -1759.71321613024 2054.81003970159 295.096823571351 240.439454248994 0.155573696480961 6115000 713.940703946197 -1932.19971710131 2125.99350380147 193.793786700165 318.04362891672 0.158784634229407 6115500 733.623573189541 -1992.41291472642 2184.60572736041 192.192812633996 158.996683699217 0.159404736481037 6116000 709.763958038322 -1962.65685008718 2113.55586770916 150.89901762198 163.313998736003 0.158504008920553 6116500 707.193438785274 -1960.67618705603 2105.90130031558 145.225113259549 125.999204241969 0.157626152077472 6117000 682.855787099757 -1882.73531654403 2033.42792949473 150.692612950699 209.783983900549 0.157237078991143 6117500 720.750106844104 -1983.4515770057 2146.27074285746 162.819165851755 101.215283777874 0.160136594856343 6118000 682.031074686223 -2084.54199646068 2030.97207675516 -53.5699197055194 14.8762035370871 0.165438596947636 6118500 697.38418381307 -2032.89333570068 2076.69101403723 43.7976783365439 166.925481765236 0.171444998435853 6119000 696.147103248699 -2056.59439754515 2073.00719936047 16.4128018153147 201.774131531739 0.175231163814433 6119500 719.685453654046 -1966.41669774986 2143.1003874577 176.683689707838 158.79706095359 0.175383130310665 SHAKE stats (type/ave/delta/count) on step 6120000 Bond: 1 0.9572 2.72435e-07 1000 Angle: 1 104.52 2.36992e-05 500 6120000 694.902809944423 -1971.19888027058 2069.30190637592 98.1030261053388 293.49695973076 0.17597213100083 6120500 732.216561131289 -2024.00032032124 2180.41588571239 156.415565391149 204.253170246469 0.174125548730233 6121000 715.873813594258 -1995.38914693725 2131.7499742355 136.360827298242 188.863961638982 0.168877879840646 6121500 692.078975075851 -1970.87251935652 2060.8930083355 90.0204889789784 102.019502196724 0.162651394048873 6122000 690.740358379449 -1922.88263258606 2056.90683639586 134.0242038098 126.056357305038 0.156096627828835 6122500 685.89615172087 -1907.48576251062 2042.48161616359 134.995853652972 97.9478200140778 0.151846462969835 6123000 695.869006534627 -1968.79035422572 2072.17907483377 103.38872060805 92.6211138758388 0.150454638423778 6123500 712.351940407931 -1923.56174236783 2121.26243728186 197.700694914022 223.706410561017 0.148996177139205 6124000 696.542993242623 -1862.26918474813 2074.18609216018 211.916907412045 186.603634821378 0.148125372004397 6124500 716.424355151089 -1929.33986594028 2133.38939298124 204.049527040955 169.163388734953 0.149713506344927 6125000 721.235437637561 -1869.1307188777 2147.71597508526 278.585256207566 183.922869232156 0.152011678888862 6125500 712.277264852151 -1951.34449488384 2121.04006622835 169.695571344502 80.86878599041 0.153704602845198 6126000 681.460724213287 -1966.04272934126 2029.27367043983 63.2309410985652 79.6602511579898 0.155855388276443 6126500 699.83796625507 -2020.10258847871 2083.99795914149 63.8953706627785 -68.6841542741314 0.157405323353798 6127000 701.581799351444 -2029.40092758769 2089.19079632547 59.7898687377765 297.436365447672 0.159819604962428 6127500 738.798603092137 -2011.71106881974 2200.01608272198 188.305013902246 247.343056948277 0.159389132962169 6128000 726.948754367062 -2030.34627686769 2164.72925669947 134.382979831776 106.117523541788 0.16034487844435 6128500 743.17453264732 -2067.22863563128 2213.04685370337 145.81821807209 230.151573231105 0.163696769946498 6129000 708.817161730277 -2027.10384583759 2110.73646997879 83.6326241411966 215.953380607338 0.16827907246732 6129500 718.831146899887 -2251.53663034399 2140.55640782528 -110.98022251871 59.3311098866465 0.173053533769273 SHAKE stats (type/ave/delta/count) on step 6130000 Bond: 1 0.957205 7.03202e-07 1000 Angle: 1 104.52 6.48412e-05 500 6130000 715.723081056139 -2317.39859763463 2131.30111847607 -186.097479158556 360.317620591236 0.17628311526615 6130500 709.719959300118 -2229.33432142042 2113.42484698002 -115.909474440406 178.597587099748 0.175262067480883 6131000 731.486735373962 -2273.29219203951 2178.24258923215 -95.0496028073576 171.690391944158 0.177925412763024 6131500 701.870283239665 -2229.14930775156 2090.04985208306 -139.099455668498 187.521122181038 0.181809678364479 6132000 735.16680846032 -2187.55809296703 2189.20121847386 1.64312550683553 205.893988175586 0.184787121912238 6132500 713.913162923554 -2227.44402585495 2125.91149133895 -101.532534516005 192.423995654631 0.187348033228285 6133000 714.799504757135 -2299.15329096968 2128.55086596758 -170.602425002107 147.290456729208 0.19177087301985 6133500 725.427022492239 -2360.99131545745 2160.19779902726 -200.79351643019 80.2117944659126 0.193392329325185 6134000 688.576466050185 -2338.76873504271 2050.46313454568 -288.305600497037 165.632863324799 0.195074164800579 6134500 691.601122010798 -2299.22751585411 2059.47004350598 -239.757472348127 111.287137242193 0.198188045736873 6135000 674.360832947602 -2231.21819371083 2008.13140662841 -223.086787082419 49.3617069677073 0.199479570181833 6135500 690.220446431165 -2249.76327077331 2055.35862739406 -194.404643379242 105.936436672292 0.201828076443299 6136000 718.367447510973 -2162.79902496174 2139.17559022642 -23.6234347353129 130.768524942221 0.204855576720436 6136500 696.417655807315 -2248.48458930889 2073.81285868046 -174.671730628435 21.7351370326779 0.21070363909338 6137000 695.790898505263 -2290.45320045444 2071.94648246005 -218.506717994383 77.6400922999465 0.221414646145527 6137500 708.452862992564 -2293.64631058015 2109.65165054555 -183.994660034603 257.368929111519 0.226746536687865 6138000 715.651765702479 -2324.753513221 2131.08875353069 -193.664759690315 79.9559428871739 0.228074317821549 6138500 701.257834334802 -2230.78724126278 2088.22608382619 -142.561157436591 498.690349680423 0.230626122606882 6139000 702.387869085803 -2217.92995503559 2091.59113434988 -126.33882068571 181.01121235131 0.234933004177385 6139500 682.813779368851 -2290.40960394363 2033.30283764533 -257.1067662983 237.992940230287 0.241227726066886 SHAKE stats (type/ave/delta/count) on step 6140000 Bond: 1 0.957192 1.45997e-07 1000 Angle: 1 104.52 1.38999e-05 500 6140000 686.528126626488 -2367.67093698125 2044.36352951645 -323.307407464793 191.281823350187 0.246218649853229 6140500 691.050494909685 -2340.44139734413 2057.83037002398 -282.611027320156 55.0830063329979 0.24836664533507 6141000 657.254610212413 -2346.66900992129 1957.19199638246 -389.477013538823 8.39378020568806 0.250861653032772 6141500 697.512732283799 -2480.86647164661 2077.07380943211 -403.792662214496 387.743467236129 0.257199951886538 6142000 655.463773282894 -2303.55284553389 1951.85918980976 -351.693655724135 257.454036853159 0.25892350118809 6142500 713.575092887861 -2394.64624146787 2124.90477650151 -269.741464966358 80.8849870018203 0.260885833142798 6143000 699.523067996936 -2376.08403425905 2083.06024590081 -293.023788358244 115.482522183706 0.261889012306021 6143500 699.321931545999 -2362.10733379642 2082.46129589599 -279.646037900431 196.516715651585 0.256653460017952 6144000 726.22065325304 -2362.11813352896 2162.56109591249 -199.557037616467 15.7643440467161 0.247532164336616 6144500 694.896237910931 -2295.70487956441 2069.28233598242 -226.422543581986 426.543582306446 0.237750054561342 6145000 715.108125873607 -2319.84279805467 2129.46988695227 -190.372911102396 46.4831404953364 0.231175836395519 6145500 712.252711054543 -2356.02928699589 2120.96694921188 -235.062337784011 167.562123965047 0.227047439151166 6146000 721.073439494236 -2316.56138586912 2147.23357227725 -169.327813591868 327.445200437468 0.22547522307157 6146500 708.592210395252 -2174.52531318503 2110.06660331578 -64.45870986925 83.1284404151833 0.223616252727689 6147000 679.355009961432 -2241.90451481922 2023.00321296968 -218.901301849548 268.681067395494 0.219107021047872 6147500 669.993876661483 -2162.139852009 1995.12735651002 -167.012495498984 255.023812660153 0.212585724719438 6148000 684.561636767586 -2245.73023836171 2038.50765851455 -207.222579847159 50.6829914217368 0.20789028329865 6148500 700.415460131312 -2245.03441100559 2085.71763729206 -159.316773713533 122.193941002811 0.202061251130026 6149000 706.740968262224 -2363.31581070369 2104.55392036182 -258.76189034187 129.103135461856 0.196427663744756 6149500 694.475722363747 -2260.96317639227 2068.03011249016 -192.93306390211 376.622555431005 0.188098837626293 SHAKE stats (type/ave/delta/count) on step 6150000 Bond: 1 0.95721 8.84091e-08 1000 Angle: 1 104.52 1.05132e-05 500 6150000 689.639619365605 -2133.72529289546 2053.62902357489 -80.0962693205765 124.861979760067 0.179304543118335 6150500 686.971897283325 -2191.53653025039 2045.68500275421 -145.851527496173 168.027646107788 0.179066208114397 6151000 718.111155406342 -2231.49861880048 2138.41239610328 -93.0862226971926 179.078792784217 0.180581933243993 6151500 712.674756019831 -2193.83249085751 2122.22372705008 -71.6087638074241 405.771136305025 0.180815435544056 6152000 715.283737933126 -2224.08176035299 2129.99282967799 -94.0889306749923 192.039234298227 0.180647010416136 6152500 692.48477903097 -2216.78859494698 2062.10142321874 -154.687171728242 230.732867538057 0.18007222282916 6153000 691.510422589538 -2201.71761208072 2059.19995611731 -142.517655963411 17.87362604952 0.177325209077563 6153500 679.268928605019 -2179.06902081343 2022.74687738954 -156.322143423897 23.4084095683615 0.172794287759058 6154000 703.204152831126 -2214.33542094196 2094.02188795479 -120.313532987168 245.06802705113 0.167277054474229 6154500 690.547914731481 -2100.7371831418 2056.3337720739 -44.4034110678958 79.8988535680752 0.160839825388838 6155000 702.015263104244 -2008.72058332356 2090.48157736301 81.7609940394532 217.410329367577 0.156809132659354 6155500 700.496935528818 -1992.69435728043 2085.96025711308 93.2658998326542 264.281833639188 0.155296333508738 6156000 706.279574021177 -1900.41031176379 2103.17996709969 202.769655335899 189.784261758964 0.152090747121795 6156500 732.651227928454 -1945.70758752649 2181.71024921062 236.002661684136 148.414235667066 0.148568494514472 6157000 711.673869948674 -1849.88748715632 2119.24325924154 269.355772085212 86.3616924355498 0.146536734686912 6157500 702.29079025201 -1915.30322143877 2091.30205016003 175.998828721257 136.852287167736 0.144627202511046 6158000 698.740431860346 -1973.8091599003 2080.72968912903 106.920529228727 198.330046531452 0.145046487751934 6158500 683.28768145579 -1971.65030123762 2034.71403713669 63.0637358990718 97.9121577473201 0.14441800579211 6159000 697.999608438334 -1897.99423079681 2078.52364348132 180.529412684514 138.676639260567 0.146376703955835 6159500 717.310639231212 -1980.94842999586 2136.02859562993 155.080165634065 117.026978331762 0.149122598791324 SHAKE stats (type/ave/delta/count) on step 6160000 Bond: 1 0.957184 1.62743e-07 1000 Angle: 1 104.52 2.80079e-05 500 6160000 718.812925900528 -1966.21879360241 2140.50214880061 174.283355198199 166.446864311435 0.153257972132758 6160500 684.38353580256 -1866.46405296207 2037.97730425323 171.513251291165 173.099946208842 0.15917096018045 6161000 699.722904253259 -1986.89097660921 2083.65532414809 96.7643475388782 308.449395641775 0.165311795201548 6161500 716.141835582171 -1983.60682944753 2132.54809794805 148.94126850052 274.812238825565 0.16640286318171 6162000 707.967999605264 -1956.75432035352 2108.20781017347 151.453489819942 166.772293822253 0.165878361033174 6162500 709.749647785912 -1949.05040930469 2113.5132542211 164.46284491641 301.733664792645 0.164185738914064 6163000 683.11716193838 -1965.08080867761 2034.20625913177 69.1254504541573 61.7396066769844 0.161022528078015 6163500 688.716866499986 -1940.56109334194 2050.8812231104 110.320129768462 132.241814986246 0.159092671414329 6164000 700.046010868143 -2027.85708231961 2084.61748047351 56.7603981538996 148.571016581323 0.160558618112501 6164500 672.528379974522 -1917.91942282459 2002.67467458434 84.7552517597458 82.2499858389213 0.166065350040436 6165000 700.627107705309 -2025.9480167529 2086.34788762647 60.3998708735626 115.272550723192 0.176068335175441 6165500 709.771822623157 -2078.39857103984 2113.57928709984 35.1807160600015 181.678400822798 0.179998622163944 6166000 688.062060639027 -2049.47829993823 2048.93132307114 -0.546976867086414 58.9946127467141 0.181131207019075 6166500 689.299163000269 -2038.26965179356 2052.61520265526 14.3455508616998 78.0854235552396 0.181887571262484 6167000 692.410454122708 -2078.63404358981 2061.88009633366 -16.753947256153 98.392091117201 0.182787032930321 6167500 704.64941554793 -2036.14212187848 2098.3256335323 62.1835116538232 143.244306362579 0.18253482395216 6168000 728.35094883252 -2027.41094624906 2168.9047523788 141.493806129745 260.485002871744 0.180644698694558 6168500 711.206289656557 -1958.79649801419 2117.85088497565 159.054386961454 193.872926113276 0.174147949761632 6169000 722.530085560234 -1947.39321286591 2151.57121552484 204.178002658926 259.183123635003 0.16549259228189 6169500 722.113575186617 -1969.75690489281 2150.33091875554 180.574013862736 221.824887490475 0.160360889268925 SHAKE stats (type/ave/delta/count) on step 6170000 Bond: 1 0.957211 5.09582e-07 1000 Angle: 1 104.52 7.66742e-05 500 6170000 677.973931916966 -1784.09557955522 2018.89059838621 234.795018830989 112.247727286503 0.156059307677475 6170500 689.312893777916 -1861.99315033192 2052.65609056643 190.662940234511 157.258900211763 0.154277357843452 6171000 703.750918599132 -1851.14771652818 2095.65006304617 244.502346517992 100.805518335586 0.153124815827959 6171500 687.61387246436 -1765.02762044957 2047.59669521962 282.569074770053 176.010725489878 0.151362591208796 6172000 711.914244700482 -1788.04304143427 2119.95905420602 331.916012771745 29.2387672559991 0.148144512341284 6172500 683.552464807324 -1751.72423951601 2035.50251674314 283.778277227128 98.7567706121134 0.143960499886462 6173000 739.081949611716 -1664.54943953308 2200.85984027302 536.310400739938 106.890735574111 0.137047845770545 6173500 733.782094758686 -1729.81036398554 2185.07777752418 455.267413538637 136.575610136519 0.132930411237644 6174000 714.520576501186 -1716.32494882638 2127.72026525116 411.395316424778 177.937578813409 0.131311539463576 6174500 741.761099702223 -1727.16065166494 2208.83789175075 481.677240085807 43.8656005727968 0.132160870830336 6175000 704.301845574201 -1768.87652640464 2097.29062950161 328.414103096967 214.643394709615 0.135242800057161 6175500 707.193065549315 -1811.55561382434 2105.90018888263 294.344575058285 173.791834353596 0.138368403089839 6176000 714.880403012738 -1813.7154291111 2128.79176715857 315.07633804747 129.583952687997 0.14126802150213 6176500 739.627150508915 -1734.95743883495 2202.48335544635 467.525916611397 278.03716416886 0.145490358389748 6177000 702.621541714197 -1764.6270490848 2092.28697153528 327.659922450479 143.352337107008 0.146896002712219 6177500 737.069694781331 -1757.53018597323 2194.86768900087 437.337503027641 195.725909726915 0.145073552356767 6178000 736.773306742714 -1698.41501226257 2193.98509603311 495.57008377054 138.848335320778 0.142397040245787 6178500 722.467985235483 -1680.25523694029 2151.38629136199 471.131054421695 196.772640428517 0.140852360064585 6179000 700.281020504755 -1583.67846093084 2085.31729904108 501.638838110246 268.545857264183 0.136822629089002 6179500 669.084020029935 -1491.22382744798 1992.41795882843 501.194131380457 142.195476646795 0.129406601516072 SHAKE stats (type/ave/delta/count) on step 6180000 Bond: 1 0.957213 1.85526e-07 1000 Angle: 1 104.52 1.51009e-05 500 6180000 697.800897817778 -1542.51340670346 2077.93191718514 535.418510481682 71.3362604784644 0.12517011406966 6180500 689.222600792491 -1598.53058963511 2052.38721347427 453.856623839161 84.0690677943332 0.123657840465009 6181000 690.980024957861 -1597.09560438049 2057.6205225409 460.524918160408 148.116709195144 0.121364279004596 6181500 735.120134105738 -1485.23388070282 2189.06223021603 703.828349513211 167.828983712481 0.119679019178351 6182000 751.136305389309 -1596.42023039872 2236.7556533763 640.335422977579 73.2096831138092 0.117902074640453 6182500 717.04307772069 -1531.27281176517 2135.23184314041 603.95903137524 256.122165136491 0.117265355007475 6183000 716.064554184249 -1614.42301418021 2132.31796714162 517.894952961406 248.188963058121 0.116581593850334 6183500 709.04940494533 -1570.84735250943 2111.42805061535 540.580698105921 156.246726897307 0.116844742281245 6184000 700.022071790315 -1520.86676361752 2084.54619398758 563.679430370062 195.55126094731 0.11722759564956 6184500 722.953383738142 -1524.94362648227 2152.83172521623 627.888098733959 182.92410320631 0.115388351342646 6185000 747.87056581718 -1469.74482884762 2227.03083858835 757.286009740735 172.321112983549 0.11286785632227 6185500 667.835337244222 -1484.78618506147 1988.69959471771 503.913409656243 184.675382263947 0.110458033367499 6186000 688.988608445454 -1541.35918894094 2051.69042422133 510.331235280398 110.683295721673 0.107857065513389 6186500 698.248043893671 -1527.57313770597 2079.26344184446 551.690304138493 142.20476999984 0.105830770880938 6187000 689.777488949291 -1479.47345384856 2054.03957565248 574.56612180392 174.684423999482 0.10429433136358 6187500 685.93126287412 -1456.2710622168 2042.58617118238 586.315108965582 87.8964811468409 0.104115911337704 6188000 678.695980220348 -1545.91305931444 2021.04073493668 475.127675622242 106.389162913787 0.105008618436305 6188500 671.055336254642 -1608.673916896 1998.28820192355 389.614285027546 61.983001617305 0.108919735490187 6189000 701.926911064275 -1581.7978230886 2090.21848007498 508.42065698638 153.776591094031 0.112353582868441 6189500 687.462662548574 -1524.48646647934 2047.14641791102 522.65995143168 152.424529112864 0.115172359306313 SHAKE stats (type/ave/delta/count) on step 6190000 Bond: 1 0.957184 4.33252e-08 1000 Angle: 1 104.52 3.02731e-06 500 6190000 677.520157217313 -1563.2177093287 2017.53933481723 454.321625488539 294.055427809468 0.118586819624151 6190500 719.636005418204 -1573.06093575137 2142.95313905515 569.89220330377 240.078307854591 0.12111930474135 6191000 737.608170875935 -1656.13575895887 2196.4711788604 540.335419901523 151.249207673282 0.123548225414679 6191500 695.072319331289 -1645.16663445086 2069.80667638458 424.640041933721 262.190508988473 0.123859422725031 6192000 697.640538679454 -1643.91438095237 2077.45439505415 433.54001410178 127.439689822954 0.12395348400718 6192500 722.700465566162 -1663.19677148491 2152.07857808839 488.881806603486 197.867326518139 0.124665524858357 6193000 717.74559071861 -1666.63788574372 2137.32380688706 470.685921143346 159.624532804641 0.123363089053898 6193500 722.842527779313 -1685.85608491085 2152.50161510061 466.645530189753 171.426884777146 0.122878027206107 6194000 726.821359909804 -1751.8196193406 2164.34989775964 412.530278419039 139.629582707068 0.12263559658859 6194500 703.492397992976 -1664.92896082433 2094.88023282603 429.951272001699 265.028948019254 0.123723393700828 6195000 710.710251920516 -1680.97663190515 2116.37376930114 435.397137395994 151.721222291009 0.125758853608129 6195500 714.66806092716 -1688.80141507298 2128.15944868727 439.358033614287 182.469390715349 0.129432829681614 6196000 699.698381256635 -1680.17394358186 2083.58229885169 403.40835526983 169.601871849462 0.133517520163271 6196500 691.093726496522 -1652.11343046341 2057.95910630735 405.845675843942 240.07936861312 0.135360217598128 6197000 682.041295178725 -1642.67790107246 2031.00251163658 388.324610564111 156.819428596839 0.13333316816454 6197500 696.018504683528 -1577.71485127749 2072.62425479289 494.909403515399 198.650954631319 0.132828554829143 6198000 676.166386617184 -1624.2504791758 2013.50803713999 389.257557964191 138.167611911051 0.13353043477791 6198500 686.260400709559 -1689.98702814346 2043.56628745273 353.579259309265 67.7840213441036 0.134933403821888 6199000 702.937874578227 -1744.77285985981 2093.22895678735 348.456096927539 93.0416718413778 0.136971853425349 6199500 714.622415128506 -1684.14339520589 2128.02352329335 443.880128087465 146.141907546867 0.139898745705355 SHAKE stats (type/ave/delta/count) on step 6200000 Bond: 1 0.957183 1.49474e-07 1000 Angle: 1 104.52 1.2435e-05 500 6200000 715.158044025321 -1710.36740426092 2129.61853468405 419.251130423129 144.389831117398 0.145361628843739 6200000 715.15804 -1710.3674 2129.6185 419.25113 144.38983 0.14536163 15.367805 14.648404 15.273001 6200500 701.443950863999 -1792.56478955427 2088.78030706887 296.215517514596 110.706400874748 0.150253906475521 6201000 709.025147741296 -1833.103419115 2111.3558168039 278.252397688906 181.911418703166 0.155155581019017 6201500 722.103264548923 -1895.33074873308 2150.30021543713 254.96946670405 312.474740081965 0.155956867974003 6202000 687.570767735341 -1821.8774999747 2047.46833669717 225.590836722472 236.371950252868 0.153224844942043 6202500 698.938182230244 -1794.48761120198 2081.31855596272 286.830944760745 193.873220201222 0.151368900508064 6203000 684.234012061175 -1835.74505744319 2037.53204808407 201.786990640882 99.2012661994338 0.151150607684436 6203500 672.999039006065 -1801.45418224365 2004.07621681051 202.622034566859 284.291571171934 0.150439756809411 6204000 648.149504790518 -1851.96714623688 1930.07854722432 78.1114009874395 176.451164233652 0.149946984248105 6204500 693.924375851328 -1871.47922536811 2066.38829672414 194.90907135603 237.585235659901 0.148880844179057 6205000 694.027347175134 -1831.38844545728 2066.69492774304 235.306482285769 70.3333325671777 0.143668039110523 6205500 694.923935642481 -1871.83698264723 2069.36481509731 197.527832450085 129.211079538781 0.139306272236171 6206000 688.166193031425 -1822.88369604083 2049.24141155405 226.357715513223 193.628797073158 0.13634753160415 6206500 721.434724040051 -1774.64671493618 2148.30941596172 373.662701025547 74.4540291751645 0.133285122287038 6207000 714.843463614615 -1753.67870358212 2128.68176793873 375.003064356616 167.963669801422 0.130292674601495 6207500 717.50538311224 -1726.84849612098 2136.60850965315 409.76001353217 145.219647258488 0.127210333868694 6208000 736.496233971626 -1714.84133647572 2193.16002063376 478.318684158041 178.22426680868 0.125142371583356 6208500 707.752553693194 -1707.62577238054 2107.56624903688 399.940476656336 238.349330916762 0.124452492724579 6209000 715.495946583913 -1766.54976832753 2130.62475080328 364.074982475747 133.750125123177 0.124988434029382 6209500 723.642689195251 -1790.89105478844 2154.88435916167 363.993304373223 254.462919944577 0.127390169807968 SHAKE stats (type/ave/delta/count) on step 6210000 Bond: 1 0.957192 1.695e-07 1000 Angle: 1 104.52 1.52063e-05 500 6210000 709.354983176744 -1848.88301895294 2112.33801040795 263.454991455009 224.498646461753 0.129965636726632 6210500 719.429921242391 -1890.1308032645 2142.33945557052 252.208652306013 161.909975966085 0.131265034994603 6211000 705.4043969817 -1916.00669281132 2100.5738393214 184.567146510088 72.8443050429003 0.131403973359861 6211500 701.184051473913 -1855.28994412085 2088.00637106562 232.716426944774 202.836697439431 0.133019300966038 6212000 706.347108854451 -1845.57444320752 2103.38107430093 257.806631093413 165.851412045332 0.135908725301923 6212500 698.637547410977 -2006.93185817918 2080.42331680736 73.4914586281802 174.502728855631 0.139605040853735 6213000 689.985227745818 -1938.53569378649 2054.65818631506 116.122492528563 100.773341387317 0.146524669360123 6213500 670.315285251745 -1990.56794828275 1996.08445640807 5.51650812531602 244.394994870354 0.154416789480075 6214000 728.949309075603 -1963.87227369707 2170.68656700668 206.814293309614 36.9793612050333 0.15793772867255 6214500 669.650423000501 -2023.82169556658 1994.10461015578 -29.7170854108067 131.091510323477 0.160708425380932 6215000 704.575392151109 -1957.06766948379 2098.10520449681 141.037535013022 154.019815704432 0.164006293414005 6215500 702.548322516663 -2008.41588237806 2092.06893726794 83.6530548898832 296.289420018008 0.166883232278662 6216000 730.681141613665 -1971.00924532586 2175.84366857722 204.834423251356 469.559522222133 0.166543329302111 6216500 712.062032841682 -1989.18659197466 2120.3991420542 131.212550079542 -16.2778298422047 0.161190855632532 6217000 718.915113082223 -2044.50127429639 2140.80644477821 96.3051704818172 -18.8049738142404 0.158746299623044 6217500 732.396697640587 -1957.6899258398 2180.95230147696 223.262375637162 166.664052295791 0.15754890448563 6218000 717.855052623085 -1991.35887681216 2137.64976574687 146.290888934715 135.681939698569 0.155750064335649 6218500 669.412307655821 -2056.61738223633 1993.39554331991 -63.2218389164186 148.635267235803 0.156943074716027 6219000 695.568000141558 -2127.32124174297 2071.28272919508 -56.038512547897 64.4146495965802 0.158133732852902 6219500 699.430743963306 -2161.86992875009 2082.78532069392 -79.0846080561773 120.334389818466 0.158919160187326 SHAKE stats (type/ave/delta/count) on step 6220000 Bond: 1 0.957198 4.20333e-07 1000 Angle: 1 104.52 3.13925e-05 500 6220000 694.45327498051 -2079.38121449018 2067.963268016 -11.4179464741828 86.7266533837175 0.159802786243891 6220500 683.546062418477 -2118.1755038249 2035.48345152243 -82.6920523024662 140.286379628318 0.16249193404407 6221000 688.491937315043 -2147.04041179694 2050.21142240656 -96.8289893903884 260.455767694246 0.166712987955756 6221500 714.377540595753 -2145.90582812725 2127.2943287496 -18.6114993776509 146.796954600622 0.168386673131077 6222000 684.693029811258 -2161.14470688286 2038.89892456192 -122.245782320936 54.264632823107 0.170003798718047 6222500 707.523495580198 -2206.18972366753 2106.88415309035 -99.3055705771812 186.235348212617 0.172165566431224 6223000 689.731106302396 -2140.88630180927 2053.90145605034 -86.9848457589374 118.151779975775 0.171901882279403 6223500 699.196449155281 -2056.39228340828 2082.08763076381 25.6953473555241 64.5268631302282 0.166117636278088 6224000 699.005187941721 -2063.44886655806 2081.5180875296 18.0692209715453 186.33370472786 0.160029501894203 6224500 735.937652857999 -2089.574682995 2191.49666146072 101.92197846572 63.1471797262809 0.156419638959555 6225000 701.636160409854 -2011.06953610531 2089.35267427471 78.2831381694045 106.519619892263 0.153191042156657 6225500 678.963947163745 -1993.35739709936 2021.83869473607 28.4812976367075 64.4155406552269 0.151627778111479 6226000 698.947716386325 -1997.64788294853 2081.34694705148 83.6990641029424 87.4440152044081 0.152017103199777 6226500 733.037670472681 -2034.60484174363 2182.86100911838 148.256167374759 225.764674377402 0.153595439989048 6227000 713.21935354008 -1921.3371642992 2123.84544546989 202.508281170689 275.812357194741 0.154045112012449 6227500 749.765718616916 -1969.99165807856 2232.67428000958 262.682621931011 71.9180012405796 0.153399813751873 6228000 744.797082132523 -1960.82327903161 2217.87852900367 257.055249972059 326.38915684982 0.152990586945572 6228500 705.065449819597 -1932.7942974707 2099.5645125513 166.770215080599 54.6964766367921 0.150011423183279 6229000 742.388610395093 -1887.7563181532 2210.70651144035 322.950193287153 189.931832410216 0.149247115794075 6229500 713.017361792436 -1886.16602470287 2123.24394853752 237.077923834653 230.583117205242 0.14693121982502 SHAKE stats (type/ave/delta/count) on step 6230000 Bond: 1 0.95721 3.29967e-07 1000 Angle: 1 104.52 2.4546e-05 500 6230000 725.800849283859 -1918.10286303433 2161.31099137802 243.208128343691 268.958152099158 0.144532571460595 6230500 711.145167890712 -1883.17471610676 2117.66887479411 234.494158687353 149.391718945189 0.141575821626076 6231000 689.056443216431 -1836.9905939397 2051.89242458583 214.901830646135 202.283125580321 0.140417226319635 6231500 707.592072146288 -1983.02310988047 2107.08836239402 124.06525251356 55.4814844034359 0.140114608867381 6232000 681.673367494065 -1904.90420944531 2029.90688581901 125.002676373698 115.463073377457 0.14151052310663 6232500 685.913406988302 -1915.8134962594 2042.53299940349 126.719503144092 236.648154828339 0.143661059279444 6233000 715.922108449318 -1934.76373556147 2131.89378806703 197.130052505561 172.991713745124 0.146546365141659 6233500 698.317274103719 -2008.53620949497 2079.46959758823 70.9333880932581 359.565078531524 0.153760704469219 6234000 686.281816871844 -1883.51872799171 2043.63006112699 160.111333135279 290.140951571615 0.155225510332745 6234500 711.811433503509 -1884.86522067907 2119.65290001747 234.787679338402 271.336534700878 0.154541159364007 6235000 723.904050755243 -1925.30195526996 2155.66264925721 230.360693987248 252.542619317753 0.154156936670345 6235500 712.245353663116 -2051.12783679351 2120.94504015656 69.8172033630467 52.5645684060241 0.156182273062029 6236000 708.879861693257 -2101.65667883253 2110.92317976189 9.26650092936461 172.767460789556 0.163101025491677 6236500 719.784173140414 -2139.15362693874 2143.39435723076 4.24073029201372 268.332472171165 0.169766348504546 6237000 731.695607384848 -2171.72189598376 2178.86457441358 7.14267842981963 164.514647195349 0.172821686735945 6237500 687.008067107645 -2140.51632391124 2045.79271031468 -94.7236135965613 56.6552877358438 0.173265976276735 6238000 704.129061648088 -2043.6238407895 2096.77610847423 53.1522676847339 248.275984169343 0.173697467936351 6238500 716.749014611558 -2037.7380389949 2134.35617341565 96.6181344207434 173.648304762384 0.174834413403548 6239000 703.490821126477 -2055.14729563957 2094.87553718686 39.7282415472851 178.213294224211 0.177607068268021 6239500 698.141006733438 -2081.15852480628 2078.94470345896 -2.2138213473213 407.408479753836 0.180487480631361 SHAKE stats (type/ave/delta/count) on step 6240000 Bond: 1 0.957189 2.9948e-07 1000 Angle: 1 104.52 2.89997e-05 500 6240000 701.181711296573 -2037.90254023298 2087.99940241712 50.0968621841362 119.422416921622 0.181277169285456 6240500 714.7931830386 -1971.18983503136 2128.53204096927 157.342205937918 281.981061153483 0.18593144643831 6241000 700.944203216263 -2135.24690264556 2087.29214391084 -47.9547587347161 196.62457980729 0.193012786300788 6241500 707.661262870098 -2106.48654090431 2107.29440055452 0.807859650208229 153.612708042365 0.199961959595784 6242000 711.961463531156 -2110.86994295614 2120.09966382067 9.22972086453274 200.894003227845 0.203799314737868 6242500 702.680863324473 -2088.60048817519 2092.46362116092 3.86313298573759 331.704771945501 0.208770600115819 6243000 721.349051658321 -2119.62922432304 2148.05429823835 28.4250739153081 220.460535210431 0.212342921475951 6243500 671.590049577657 -2200.16521597156 1999.88048689182 -200.284729079743 10.5692003254499 0.213354524472352 6244000 681.209952040281 -2164.15953813249 2028.52691373048 -135.632624402003 127.002181547346 0.216802457856378 6244500 705.33613161617 -2246.6882472777 2100.37055671985 -146.317690557847 39.0278290601506 0.218691932416353 6245000 689.048653079305 -2224.39346517388 2051.86922688772 -172.524238286164 -77.1121655420064 0.216872589214011 6245500 691.799940539052 -2191.92103032019 2060.06209113286 -131.858939187331 97.546230671376 0.215757906546206 6246000 692.675315868209 -2259.39963968159 2062.66880938395 -196.730830297631 414.527023251334 0.2147557337784 6246500 727.493884650109 -2273.89847381108 2166.35256159591 -107.545912215175 -180.861959300391 0.210607739784269 6247000 731.121024390483 -2212.94221752379 2177.15356437218 -35.7886531516092 161.676221159696 0.21181580761139 6247500 725.697700622486 -2289.84901061513 2161.00383227812 -128.84517833701 202.135191450266 0.214377773378917 6248000 691.66455111825 -2279.04402913649 2059.65892455682 -219.38510457967 307.954373428015 0.217178797522705 6248500 693.830210363355 -2372.94391619848 2066.10788798066 -306.836028217827 69.2245895518355 0.217823773016852 6249000 679.968861353543 -2390.0463351909 2024.83115759409 -365.215177596811 304.406584786791 0.217317222445088 6249500 742.34644562503 -2308.5380636052 2210.58095195517 -97.9571116500319 196.516142292717 0.212271177086872 SHAKE stats (type/ave/delta/count) on step 6250000 Bond: 1 0.957219 2.8062e-07 1000 Angle: 1 104.52 2.01693e-05 500 6250000 698.725794750352 -2198.73600659375 2080.6861023149 -118.049904278846 259.335719104551 0.20468427095801 6250500 705.018796359545 -2208.54520345317 2099.42558651381 -109.119616939362 177.275739990443 0.19992117100101 6251000 702.554646210146 -2155.67645705144 2092.0877681473 -63.588688904144 144.855525916337 0.197305011774905 6251500 694.15804837817 -2288.49746258801 2067.08413360714 -221.413328980872 154.961711617967 0.193183132507023 6252000 690.317295443674 -2176.60498302517 2055.64702721538 -120.957955809796 41.5054637573306 0.18583132505223 6252500 690.845925610833 -2161.72118460616 2057.22119758426 -104.499987021902 40.1095511549519 0.182014871837716 6253000 680.203182479831 -2181.01836364877 2025.52892589549 -155.489437753286 192.322304241038 0.180272286356825 6253500 682.566491373036 -2133.78615752747 2032.5664562207 -101.219701306768 44.4919703853802 0.177088326955641 6254000 695.61698533622 -2115.310119526 2071.42859874007 -43.8815207859357 192.352572335118 0.17541942332828 6254500 683.749271056402 -1982.43879007793 2036.08857214625 53.6497820683273 281.179833577802 0.173947922264721 6255000 744.221650943 -2053.23120421488 2216.16499318193 162.933788967051 139.723899291629 0.172446812230358 6255500 715.070629113571 -1965.22092848072 2129.35822800383 164.137299523107 204.291764079492 0.170068460903323 6256000 717.926631191721 -1962.09527720061 2137.86291450151 175.767637300894 76.8750093762261 0.166494992277042 6256500 703.381403281657 -1774.26366585774 2094.54970952918 320.286043671441 89.3277794518103 0.158487009129399 6257000 716.545789970484 -1916.75095497524 2133.75100513718 217.000050161943 83.5195311054868 0.152523108105396 6257500 696.289216658445 -1800.7920716209 2073.4303888274 272.638317206501 167.416195394218 0.150378008818521 6258000 683.083312643394 -1780.30018565429 2034.10546171141 253.805276057117 181.645343882667 0.149270115504722 6258500 713.736871938406 -1847.47848941236 2125.38652688863 277.908037476274 152.974175053504 0.148675676947673 6259000 748.045504803789 -1879.66550284106 2227.55177701788 347.886274176821 157.634820581339 0.148125604855596 6259500 718.829425753225 -1825.0980059794 2140.55128254442 315.453276565019 132.492038610592 0.145489379748355 SHAKE stats (type/ave/delta/count) on step 6260000 Bond: 1 0.9572 2.17399e-07 1000 Angle: 1 104.52 2.43652e-05 500 6260000 698.608891528587 -1925.44304623482 2080.33798448289 154.894938248061 101.197122148406 0.143042226525822 6260500 714.193655249231 -1939.45489419581 2126.74674958793 187.291855392115 210.46330584444 0.145314808060683 6261000 707.362216532867 -1915.69823737473 2106.40389162742 190.705654252685 261.138835319401 0.15022509275038 6261500 707.496736856945 -1984.41792120831 2106.80447018182 122.38654897351 148.571152779894 0.155895247688929 6262000 671.385468563281 -2008.00452484727 1999.27127956527 -8.73324528199851 62.0576147047361 0.159851468361935 6262500 685.841331137348 -2026.15340469226 2042.31836982702 16.1649651347643 197.433910364018 0.164265265101404 6263000 711.165116182922 -1951.61429151092 2117.72827740194 166.113985891021 130.466169869739 0.166305704065843 6263500 732.731055358734 -2076.63963748042 2181.94796166666 105.308324186243 58.4673524962127 0.16847793277408 6264000 701.126055695443 -1989.07702489378 2087.8336695407 98.7566446469168 77.5519254303788 0.169800315366703 6264500 709.477360960369 -2111.73321219838 2112.70243055035 0.969218351969175 75.819397104902 0.172678097089659 6265000 689.435332006093 -1982.25920224801 2053.02069070238 70.7614884543696 216.844433481416 0.175241203076478 6265500 706.802250206954 -2028.81059493716 2104.73640752872 75.9258125915644 125.065210723684 0.179462735354635 6266000 706.56069490796 -2151.18999227151 2104.01709709632 -47.1728951751938 361.485553639297 0.189623520976686 6266500 702.569748258103 -2179.24057009764 2092.13273946729 -87.1078306303475 84.7386675605041 0.195345349382121 6267000 686.354184626329 -2166.42091758738 2043.84555994232 -122.57535764506 69.261067227119 0.200995404084024 6267500 706.729746463731 -2219.9845143753 2104.52050376215 -115.464010613156 213.816057446317 0.206596321575418 6268000 687.989426290129 -2148.29130230833 2048.71503038317 -99.5762719251593 239.987305260727 0.209094495134379 6268500 734.978094665085 -2235.23736667079 2188.63926101643 -46.5981056543637 179.449617313029 0.215453780526359 6269000 705.353938648156 -2264.53947022832 2100.42358302038 -164.115887207945 89.8597738188761 0.219726401385093 6269500 706.081855958589 -2411.74963229405 2102.59119647165 -309.158435822398 9.89373834982013 0.223127366702279 SHAKE stats (type/ave/delta/count) on step 6270000 Bond: 1 0.957201 7.36788e-07 1000 Angle: 1 104.52 8.2306e-05 500 6270000 686.945818669392 -2302.89638280363 2045.60734509511 -257.289037708523 165.293353516335 0.224275339019659 6270500 714.04273277359 -2248.5134815995 2126.297328227 -122.216153372497 177.77328592081 0.223656742633609 6271000 704.337787399577 -2299.09997586246 2097.39765812015 -201.702317742314 267.857262335902 0.22517715395231 6271500 714.522156670843 -2341.66351114505 2127.72497072657 -213.938540418482 183.687571669521 0.227071814946987 6272000 658.185421255405 -2344.17885478751 1959.96379272315 -384.215062064358 125.516614488968 0.221038432310234 6272500 706.663204081038 -2199.37149598819 2104.32235190927 -95.0491440789233 76.042298223394 0.210176537276992 6273000 680.692717577477 -2180.00078232928 2026.98667782324 -153.01410450604 138.677111065687 0.204909291858912 6273500 717.399613285247 -2117.64522925419 2136.29354516963 18.6483159154359 92.9877166780512 0.200718391014883 6274000 720.87216312055 -2213.46819819284 2146.63420560638 -66.8339925864575 -32.5391363535023 0.19685990778101 6274500 726.650764954958 -2184.15748554159 2163.84189511491 -20.3155904266819 58.5161134306479 0.194696543859857 6275000 725.052320784285 -2154.95468432659 2159.08200132505 4.12731699845745 328.45947299855 0.192767391845652 6275500 709.419345501175 -2183.47563201562 2112.52967041959 -70.945961596025 156.942525181146 0.190251601759694 6276000 704.029223354583 -2098.55691443649 2096.47880708457 -2.07810735191742 99.4872973807936 0.186215242990964 6276500 699.580974369874 -2163.23193538223 2083.23268119132 -79.9992541909091 132.701931190065 0.184555820345041 6277000 690.469349498261 -2044.55979217293 2056.09981822518 11.5400260522415 132.147194836053 0.183366142615247 6277500 693.953881273931 -2078.00812752571 2066.4761588343 -11.5319686914095 191.696595152022 0.180230721111323 6278000 704.181534340138 -1930.30414285659 2096.93236319092 166.628220334326 114.767927743923 0.169419297965175 6278500 717.13711401851 -2100.48293353266 2135.51186717768 35.0289336450178 166.964251034629 0.165234788047469 6279000 697.945345816109 -2053.11909090624 2078.36205865822 25.2429677519872 83.6298203678277 0.163585175917005 6279500 677.972650672481 -2119.37376898353 2018.88678305892 -100.486985924613 47.0468502532127 0.163184825954286 SHAKE stats (type/ave/delta/count) on step 6280000 Bond: 1 0.957203 6.89374e-07 1000 Angle: 1 104.52 5.63828e-05 500 6280000 673.691655497888 -2022.51896464641 2006.13871045193 -16.3802541944722 246.434249945374 0.162999083907822 6280500 677.050281048627 -2091.20433327869 2016.14012382297 -75.0642094557263 85.5723862151512 0.162849694896377 6281000 703.787818421856 -2084.00677258057 2095.75994441723 11.753171836654 102.007250481232 0.162385195503562 6281500 728.010340814056 -2001.80485738775 2167.89047986206 166.085622474307 166.149114438466 0.159635597855859 6282000 705.081095863393 -1961.88454081195 2099.611103798 137.726562986048 197.364310982565 0.15371427521133 6282500 680.422415011663 -1869.86782070107 2026.18176293912 156.313942238055 82.2059453254213 0.146206781015851 6283000 693.102971334429 -1911.73307745224 2063.94229433589 152.209216883647 111.621681551555 0.143246265220896 6283500 713.960041836848 -1915.89110501267 2126.05108873769 210.159983725021 98.3827081751101 0.142281620241966 6284000 723.537472538336 -1847.68606751561 2154.57104192418 306.884974408572 305.468699468487 0.143270780260945 6284500 705.704794718077 -1910.11639160329 2101.4683724844 191.351980881112 75.3552864575858 0.144209539646245 6285000 707.777659581597 -1998.31007663973 2107.64101008546 109.33093344573 142.537496339642 0.148927564997813 6285500 696.426769240206 -1822.91746079788 2073.8399969274 250.922536129518 119.296890197015 0.154916295110899 6286000 695.476631457484 -1962.04261469879 2071.01064885603 108.968034157238 202.682932072198 0.159566763736611 6286500 677.211169799324 -1898.16351561028 2016.61922304917 118.455707438892 191.517972754816 0.160338020614845 6287000 705.995490301044 -1932.13257111562 2102.33401429128 170.201443175667 101.184787589833 0.159799827822708 6287500 721.625593343586 -1837.15740337098 2148.8777921548 311.720388783821 179.182845508449 0.159809423430312 6288000 700.949438257292 -1884.47969291773 2087.30773296909 202.828040051359 310.479316644245 0.161740881156855 6288500 700.526644844658 -1929.82280106674 2086.04872638249 156.225925315745 111.889395780358 0.161764074453674 6289000 708.842176598142 -1909.17987434299 2110.81095998375 201.631085640758 199.054030236449 0.161374240314018 6289500 715.025614973899 -1933.68780714415 2129.22418358251 195.536376438352 169.769979516112 0.161491528133574 SHAKE stats (type/ave/delta/count) on step 6290000 Bond: 1 0.957185 2.62006e-07 1000 Angle: 1 104.52 2.1031e-05 500 6290000 710.173318803776 -1937.0311514024 2114.77487416622 177.743722763817 46.4098905655218 0.162608334024808 6290500 703.463111433498 -1897.92326054612 2094.79302245287 196.869761906752 357.246056993058 0.167543369455473 6291000 716.434751568391 -1910.60435099931 2133.42035173667 222.816000737358 100.563748805206 0.169794240507431 6291500 697.188292416438 -1946.17424768198 2076.10768290848 129.9334352265 226.362864654782 0.172494062854375 6292000 713.667488950279 -2021.8818218091 2125.17991619784 103.298094388732 221.132858808212 0.174077834778599 6292500 736.982562591566 -1934.11883908146 2194.60822421844 260.489385136988 367.777348745727 0.173815125238553 6293000 717.411473154644 -1941.27398237443 2136.3288618355 195.054879461075 109.995449543907 0.169659585640404 6293500 729.542702175552 -1994.66208341821 2172.45359033049 177.791506912284 161.789474466349 0.163202411622032 6294000 691.179389153083 -1892.65031662894 2058.21419507083 165.563878441891 135.222839039244 0.15920029959042 6294500 710.911026556601 -1744.21111151288 2116.97164188312 372.760530370239 38.7074930923494 0.156255935359349 6295000 689.103022162642 -1833.29275353868 2052.03112873383 218.738375195142 206.740861253385 0.15801422045065 6295500 699.005333895685 -1884.12375623021 2081.51852215558 197.394765925371 40.5452756483281 0.160293240358665 6296000 746.398716495513 -2008.95552011379 2222.64792264149 213.692402527696 164.15206937573 0.16337821595957 6296500 756.190685119566 -1979.34067135886 2251.80673312687 272.466061768003 156.626293526785 0.168707487245308 6297000 736.196714149669 -1971.65422293585 2192.26810175 220.613878814152 131.669302360754 0.1757182895321 6297500 725.584210203092 -2048.74838572564 2160.66587718879 111.917491463148 103.087454066108 0.180674738086879 6298000 694.648929176431 -2111.35375151626 2068.54589280153 -42.8078587147279 86.989547865118 0.183886117768382 6298500 695.854276025214 -2120.4311205475 2072.13520989212 -48.2959106553735 95.2858260414863 0.185387202043929 6299000 715.371964484807 -2138.70054604624 2130.25555328333 -8.44499276290799 254.865780779413 0.187834886661572 6299500 694.499550655449 -2114.94896127812 2068.10106907393 -46.8478922041872 144.463453646435 0.188198555550205 SHAKE stats (type/ave/delta/count) on step 6300000 Bond: 1 0.957184 1.46089e-07 1000 Angle: 1 104.52 1.18717e-05 500 6300000 701.456360601048 -2042.25214680408 2088.81726114671 46.5651143426317 226.815853691783 0.1904445164807 6300000 701.45636 -2042.2521 2088.8173 46.565114 226.81585 0.19044452 15.336133 14.67868 15.249493 6300500 715.968040330208 -2245.34553475514 2132.030565365 -113.31496939014 272.681583191164 0.197764165727066 6301000 680.5680557526 -2128.76681205849 2026.61545619601 -102.151355862471 194.811292726859 0.205280770399415 6301500 680.381986656068 -2253.62060255803 2026.06137419971 -227.559228358324 196.138502672184 0.209696375882681 6302000 695.274528041679 -2328.40974914976 2070.40881939495 -258.000929754812 101.560262509953 0.211697554040071 6302500 707.155603368238 -2382.18222751296 2105.78863290442 -276.393594608535 -19.6180886831999 0.21299792503225 6303000 714.240133995133 -2438.30789548236 2126.88515535651 -311.422740125846 247.043749495589 0.215816017632592 6303500 692.463228540289 -2349.02300578568 2062.03724953745 -286.98575624823 193.708834317333 0.216284266256057 6304000 698.032492999096 -2327.86383274243 2078.6215680879 -249.242264654534 269.099723018542 0.215224621093754 6304500 688.487745250803 -2310.64562212759 2050.19893915509 -260.446682972508 236.724143210715 0.214519753625381 6305000 713.804329680763 -2199.1570900388 2125.58740452628 -73.569685512512 178.559543846065 0.212212020371324 6305500 699.751673425301 -2198.50245592941 2083.7409938298 -114.761462099607 185.389830275219 0.208580465786689 6306000 678.117103547384 -2152.88051853092 2019.3169390536 -133.563579477323 152.345449766891 0.204116620863915 6306500 694.954999565689 -2185.24419501061 2069.45731815615 -115.786876854466 191.23996275005 0.198948680125389 6307000 720.714542746168 -2198.73781381364 2146.16483904673 -52.5729747669066 52.7180727425322 0.194030945532364 6307500 691.158164948367 -2091.63369713329 2058.15099301343 -33.4827041198596 252.32210657476 0.190538596631959 6308000 727.18519770452 -2182.35942664678 2165.43334458334 -16.9260820634368 112.615536387698 0.187370184275896 6308500 725.367713760551 -2126.48838938327 2160.02118775185 33.5327983685829 110.144224408172 0.184243063193394 6309000 685.78069688435 -2142.8683640175 2042.1378113755 -100.730552641996 260.736485212719 0.17811908769958 6309500 676.761019059205 -2040.7479847435 2015.27875101286 -25.4692337306419 205.944879635815 0.170084876716783 SHAKE stats (type/ave/delta/count) on step 6310000 Bond: 1 0.957219 2.51206e-07 1000 Angle: 1 104.52 3.18484e-05 500 6310000 693.965757642294 -2082.21699225523 2066.51152463128 -15.7054676239504 197.407934841001 0.163719840773143 6310500 736.476871771751 -2062.22282528395 2193.10236330883 130.879538024878 90.2869542769795 0.158976183626199 6311000 720.172296290096 -1892.72619276422 2144.55012169458 251.823928930359 143.151998370225 0.157500615089518 6311500 668.264152913434 -1990.44963797323 1989.97653455604 -0.473103417188668 259.592017941182 0.159380615021231 6312000 743.501500422172 -1873.53506857806 2214.02050790384 340.485439325776 105.462304178701 0.157877877263919 6312500 732.852754755834 -1900.94503145831 2182.31036168983 281.365330231519 122.90851284921 0.156367946856638 6313000 727.567502407529 -1945.75346659956 2166.57178270653 220.818316106969 197.787650692615 0.156277299517404 6313500 694.089109926126 -1938.01569034305 2066.87884666889 128.863156325841 127.552536404574 0.156516259598834 6314000 738.529827160817 -1964.75653009591 2199.2157138947 234.45918379879 176.557219959566 0.157017217172018 6314500 712.784776623552 -1958.92549295769 2122.55134962084 163.625856663149 311.698537256625 0.156275103864016 6315000 705.372440881116 -1939.64549023325 2100.47867951069 160.833189277441 162.077945733863 0.154600403896696 6315500 728.173831814386 -1849.53782296115 2168.37732814331 318.839505182166 158.786028954577 0.151361991548941 6316000 738.147315430138 -1908.67494372839 2198.07665927846 289.401715550073 104.253857375367 0.148822496610424 6316500 700.664087790963 -1736.21069926814 2086.45800800682 350.24730873868 76.9997880633587 0.14473189596403 6317000 696.949463263293 -1846.35319745111 2075.39649047289 229.04329302178 90.2916028098004 0.140840073626265 6317500 689.399603874902 -1935.6567358601 2052.91429842863 117.257562568528 104.589872182389 0.136772086774319 6318000 714.289889778644 -1855.13840905236 2127.03331958351 271.894910531151 254.473861489974 0.132517097001815 6318500 691.276737919258 -1750.74506133891 2058.50408307322 307.75902173431 202.990206933573 0.127091155472948 6319000 682.265146781867 -1733.4749969608 2031.66910348582 298.19410652502 192.292716483615 0.125234760781171 6319500 725.168974058496 -1687.81280236017 2159.42937485593 471.616572495756 139.081556389327 0.124633080450909 SHAKE stats (type/ave/delta/count) on step 6320000 Bond: 1 0.957186 9.7556e-07 1000 Angle: 1 104.52 9.51382e-05 500 6320000 730.469436065934 -1698.33522509197 2175.21324560692 476.878020514954 256.433475259214 0.12635092577766 6320500 722.372807627903 -1670.49198858368 2151.10286869915 480.610880115468 118.370127910509 0.128615631850195 6321000 728.001817232673 -1690.61469881381 2167.86509809219 477.250399278377 208.799870190697 0.132460107060778 6321500 767.408331139235 -1697.43506982431 2285.21096744765 587.775897623331 238.642252384587 0.134787153332555 6322000 696.090456586679 -1707.68687689322 2072.83851527396 365.151638380741 242.953492052072 0.134625546407678 6322500 715.964006994387 -1819.18204792262 2132.01855477965 312.836506857029 172.981346632145 0.135268979565288 6323000 711.747554443876 -1730.20196150144 2119.46267908588 389.260717584444 225.526126807713 0.136362770265237 6323500 704.620887963035 -1753.75414154907 2098.24068325586 344.486541706789 321.351655224744 0.136966141482284 6324000 727.982272425272 -1719.00435490673 2167.80689699322 448.802542086487 268.04464536333 0.136544983213286 6324500 740.027245071743 -1725.63977130019 2203.67476873428 478.034997434088 211.332144880941 0.13537303751136 6325000 707.534314672074 -1702.8956047969 2106.91637049849 404.020765701582 207.145250529845 0.133386205552565 6325500 715.882413187886 -1798.36081649318 2131.77558235685 333.414765863674 152.146250521315 0.132193572208501 6326000 694.924210991824 -1712.59072729318 2069.36563504064 356.774907747458 171.325826778018 0.131215529017787 6326500 677.162522344513 -1618.49043178301 2016.47435923579 397.983927452779 165.266802390137 0.13035615221785 6327000 689.2588359601 -1677.70597259003 2052.49511561589 374.789143025855 121.207373216734 0.130783200023962 6327500 696.815895839203 -1652.02605866595 2074.99874949193 422.972690825983 241.444524385175 0.131624652211539 6328000 697.488444671346 -1720.59187309559 2077.00148506958 356.409611973993 88.9538015124292 0.132323789874938 6328500 705.512196550474 -1698.05060270359 2100.89484802935 402.844245325766 123.073870930492 0.13379422867425 6329000 713.507610674482 -1720.70259317712 2124.70382599333 404.001232816212 211.907162504056 0.135961180212329 6329500 689.107679737965 -1764.88070824489 2052.04499819781 287.16428995292 126.211910361133 0.138722560610284 SHAKE stats (type/ave/delta/count) on step 6330000 Bond: 1 0.957162 4.21947e-07 1000 Angle: 1 104.52 4.80693e-05 500 6330000 705.309424911022 -1791.76178178416 2100.29102871236 308.529246928199 337.507314731431 0.144995861824612 6330500 725.39463322902 -1878.59554438674 2160.10134933218 281.505804945439 156.165154961367 0.15179347087557 6331000 705.315755413545 -1871.19295417051 2100.30987986788 229.116925697365 289.120759000509 0.155376927533537 6331500 730.935337898541 -1881.36862442838 2176.60062170701 295.231997278628 209.580351684214 0.155989817929583 6332000 652.373282875879 -1877.65281395351 1942.65623710996 65.0034231564573 131.136185932718 0.15622342925962 6332500 699.15232287304 -1982.35409946983 2081.9562302303 99.6021307604665 103.506838813865 0.158073618283071 6333000 705.086042300212 -1946.65401339364 2099.62583344219 152.971820048558 200.921935688202 0.156718787615197 6333500 705.944289755963 -1980.06722137892 2102.18154781104 122.11432643212 271.393960639355 0.153027108258313 6334000 725.933695680154 -1889.6176040767 2161.70658526133 272.088981184624 137.934827867478 0.146008949844459 6334500 708.365822652076 -1849.99287361469 2109.39245927459 259.399585659898 106.527263803188 0.137660667180172 6335000 702.804613300666 -1785.8374689046 2092.83212745848 306.994658553872 122.356777172892 0.13480878220446 6335500 672.771214169884 -1692.76228404009 2003.39779335174 310.635509311649 134.239578734398 0.133970278509873 6336000 689.922625995091 -1769.81553807578 2054.47176899127 284.656230915487 178.207774449228 0.13520658402214 6336500 720.361997768774 -1757.81449832473 2145.11502030465 387.300521979919 126.765853039197 0.13610570987578 6337000 748.085162036842 -1818.6173955948 2227.66986948604 409.052473891238 165.225857997781 0.139599113328371 6337500 724.6516348314 -1843.14658261815 2157.88882697851 314.742244360361 194.223731743862 0.143120866423823 6338000 710.26326430694 -1931.93442242387 2115.04271651554 183.108294091665 75.3827461933938 0.146283997981419 6338500 691.62098230115 -1908.51175425155 2059.52918405931 151.017429807755 156.763663397586 0.15055194409522 6339000 649.103724752768 -1862.50974467892 1932.92005132925 70.4103066503264 153.230525350104 0.155999087154769 6339500 694.855620262461 -1808.33024469775 2069.16138356115 260.831138863396 16.3954003525872 0.162040097408648 SHAKE stats (type/ave/delta/count) on step 6340000 Bond: 1 0.957189 2.6141e-07 1000 Angle: 1 104.52 2.49846e-05 500 6340000 691.95349375431 -1900.16719506952 2060.51934638714 160.352151317627 142.291777271365 0.166344103155591 6340500 712.903707899998 -2010.58420889332 2122.90550665339 112.321297760066 271.091549261041 0.168986988701531 6341000 734.258568554227 -2136.13129953777 2186.49663512461 50.3653355868341 169.884369312278 0.169140884085772 6341500 701.096526947064 -1954.89145521839 2087.74573797036 132.854282751969 146.976042528392 0.165525846924325 6342000 717.906453452895 -1930.77437852996 2137.80282864083 207.028450110874 146.88551721767 0.162377770708728 6342500 707.729222849506 -1999.98671116385 2107.49677376835 107.510062604502 230.85618970018 0.161593238459926 6343000 691.07879872143 -1902.59235748254 2057.91465394219 155.322296459659 158.735831937018 0.159850322394746 6343500 690.364748554855 -1968.75457335349 2055.78833447738 87.0337611238911 50.1774780397392 0.159425313357798 6344000 723.413477059515 -1969.65239254296 2154.20180456172 184.549412018765 311.624327650934 0.163936046337514 6344500 700.711330873121 -2117.10736994718 2086.59868983826 -30.5086801089242 229.847468944909 0.16923657589212 6345000 668.062838665564 -2055.82761548903 1989.37705510231 -66.4505603867187 78.193315125745 0.169890295584736 6345500 702.486829611281 -2044.27025236681 2091.88582189625 47.6155695294342 260.748408008966 0.167322810915586 6346000 681.593978756743 -1952.12332633566 2029.67047971569 77.5471533800271 135.701902931118 0.159775157097229 6346500 706.489205479681 -2010.15880892954 2103.80421378644 93.645404856898 41.0730284826518 0.154405051225467 6347000 700.721505658182 -2041.79845247116 2086.62898861072 44.8305361395574 137.617715405206 0.15199864482403 6347500 715.337800070964 -1895.95075626115 2130.15381749282 234.203061231677 145.362780869901 0.150385227105255 6348000 705.150230570221 -1916.79947760772 2099.81697514949 183.017497541762 54.1201318992118 0.149687966590224 6348500 721.151528699032 -1843.79709385353 2147.46610859462 303.66901474109 159.36592171888 0.147698698276939 6349000 709.116790565355 -1821.31406441851 2111.62871348501 290.314649066503 58.7273964511289 0.145473016517666 6349500 692.181127802548 -1752.29389809067 2061.197201712 308.903303621326 178.277961042538 0.144685863164996 SHAKE stats (type/ave/delta/count) on step 6350000 Bond: 1 0.95721 3.52528e-07 1000 Angle: 1 104.52 3.27043e-05 500 6350000 688.208408729187 -1806.87409251959 2049.36712269323 242.493030173644 145.977832804782 0.143241459179254 6350500 716.17767918942 -1818.03096986131 2132.65483408979 314.62386422848 179.064878519425 0.141984166080056 6351000 700.484737778161 -1687.97650878631 2085.92393429452 397.947425508212 133.387139592863 0.139198178909631 6351500 761.733832615888 -1772.25414436817 2268.31327982277 496.059135454601 162.118854381036 0.13672167371309 6352000 708.397644998282 -1867.70620010935 2109.4872207876 241.781020678252 143.479360139097 0.132403775428943 6352500 713.037312231426 -1776.71705540308 2123.3033575381 346.586302135016 172.647020666429 0.129352536529521 6353000 712.500164591908 -1773.57242096906 2121.70382359097 348.131402621911 258.927059048772 0.127750620720795 6353500 709.208732302603 -1775.59043140466 2111.90250027856 336.312068873898 199.5303257765 0.126379819599927 6354000 675.855360303075 -1689.12862472882 2012.58185388744 323.453229158617 223.380874306364 0.124966489645513 6354500 684.752346894013 -1786.4862722196 2039.07556070538 252.589288485772 136.61740283506 0.123196499042302 6355000 678.379883692051 -1804.17315628348 2020.09945345207 215.926297168595 131.978719001043 0.122897173547157 6355500 680.787117448088 -1764.87298553843 2027.26778451819 262.394798979761 59.361353111096 0.125360005636194 6356000 697.257553776575 -1713.26703773594 2076.31393141189 363.046893675956 184.582531852918 0.129897571976903 6356500 713.064014159081 -1687.49786362024 2123.38287131903 435.88500769879 81.2167165671418 0.133110938954828 6357000 704.912772767262 -1777.0521470989 2099.10986636058 322.05771926168 148.886396119917 0.138049372036821 6357500 714.443522196387 -1827.92990209881 2127.49081068927 299.560908590457 205.656192281992 0.142117301373301 6358000 677.446570159448 -1809.71449051046 2017.32020512464 207.605714614185 167.360192507612 0.141626551478043 6358500 718.047016134262 -1706.59035408695 2138.22140030346 431.631046216507 220.082908211213 0.140973878648704 6359000 679.522794434756 -1835.72671881581 2023.50284648035 187.776127664535 179.877218201163 0.139918784004879 6359500 730.006344043373 -1799.8596388088 2173.83423664135 373.97459783255 172.158422181089 0.137620580775959 SHAKE stats (type/ave/delta/count) on step 6360000 Bond: 1 0.957224 7.5661e-07 1000 Angle: 1 104.52 7.50793e-05 500 6360000 724.936036326115 -1785.9265995142 2158.73572606536 372.809126551163 183.104683979013 0.134049537660107 6360500 708.145795778661 -1711.49563734866 2108.73725681736 397.241619468702 212.998744138032 0.127898041256732 6361000 709.190726688211 -1702.84190284557 2111.84888263354 409.006979787976 218.361511936018 0.121806268854717 6361500 705.715192618112 -1729.71852590411 2101.49933565516 371.780809751046 158.020764430003 0.119620646687369 6362000 680.322697029637 -1685.9892021165 2025.8848198165 339.895617699998 133.558146423642 0.118813598475069 6362500 706.634415436017 -1661.22338219736 2104.23662424035 443.013242042991 153.26186860516 0.117611761434304 6363000 696.501254664903 -1668.45975901787 2074.06180180301 405.602042785142 92.9237626115645 0.115408898301865 6363500 703.390912236828 -1645.74081782518 2094.57802557393 448.837207748752 118.422160760222 0.11341565576118 6364000 695.542452936843 -1548.14175290678 2071.20665398188 523.064901075102 199.059230836361 0.111488794585942 6364500 678.426415735574 -1577.50282411923 2020.23801793187 442.73519381264 169.497951466552 0.108970153554037 6365000 715.774438270751 -1549.58136691992 2131.45405149143 581.87268457151 109.495210084868 0.105304873438266 6365500 693.955741488489 -1506.67824958009 2066.48169823561 559.803448655519 107.377247196364 0.100857348364571 6366000 693.364519865995 -1509.13608763574 2064.72114120085 555.585053565108 60.5431287116878 0.0988957142967925 6366500 689.573667756917 -1602.96105587902 2053.43263094611 450.471575067097 138.554244449241 0.100181873278459 6367000 720.611964563008 -1597.76153516306 2145.85937873354 548.09784357048 97.5601510759022 0.104467671490804 6367500 709.074968679553 -1530.76733927325 2111.5041750506 580.73683577735 190.876245779615 0.110236832994017 6368000 730.31762055282 -1554.19075275126 2174.7611649329 620.570412181638 204.036095390489 0.112992905679546 6368500 711.896214397776 -1601.94274893282 2119.90536304341 517.96261411059 273.166243669181 0.114287789609659 6369000 705.391314242726 -1636.57549839396 2100.53488115875 463.959382764794 196.61605284578 0.114664722100312 6369500 721.407143805029 -1542.69865489138 2148.22728673143 605.528631840052 156.574906040531 0.114623729638213 SHAKE stats (type/ave/delta/count) on step 6370000 Bond: 1 0.957189 3.327e-07 1000 Angle: 1 104.52 3.64343e-05 500 6370000 702.751581490671 -1506.55039750842 2092.67420778402 586.123810275604 87.1413573508368 0.115545244973949 6370500 717.135995836813 -1594.68031439346 2135.50853742352 540.828223030062 116.091308097926 0.119150412325281 6371000 713.122852509555 -1699.9243805845 2123.5580818795 423.633701295 184.407955690143 0.12548531338155 6371500 713.57544993902 -1625.63613924562 2124.90583973889 499.269700493274 100.551558624325 0.1280180183196 6372000 708.355254479105 -1654.72969432727 2109.3609890601 454.631294732828 137.940070742864 0.130015597959908 6372500 682.487655015515 -1694.23936704836 2032.33169501011 338.092327961752 305.823845076832 0.13201929642097 6373000 719.254440762722 -1640.68077288935 2141.81690466712 501.136131777764 155.477174942112 0.132019936046831 6373500 694.024933665321 -1611.74199072033 2066.68774072295 454.945750002622 211.845523966306 0.130726602229106 6374000 734.725334212068 -1708.60235779286 2187.88658354873 479.284225755866 207.67396134596 0.12796658281746 6374500 707.815794375541 -1601.91302786204 2107.75456898992 505.84154112788 129.860281623447 0.125392378193383 6375000 689.465890000752 -1572.72878842317 2053.11168719239 480.38289876922 123.28507133338 0.122716262618031 6375500 693.189599089539 -1596.53447074823 2064.20025699805 467.665786249819 86.2779699531062 0.119510045662993 6376000 676.705936364456 -1588.73079115475 2015.11472415382 426.383932999074 53.1281624787982 0.118152326573929 6376500 685.889119537451 -1566.30289145499 2042.46067552218 476.157784067196 152.501556404291 0.119788779671151 6377000 686.762640483973 -1589.38543354448 2045.06187173844 455.676438193959 243.543512247434 0.123073840742009 6377500 696.069658176341 -1683.78029580481 2072.77658115951 388.996285354698 37.9844384915129 0.127108924535651 6378000 696.517625285981 -1609.00991316693 2074.11055071713 465.100637550205 121.422387756013 0.130722856902985 6378500 702.044298964447 -1660.9129481055 2090.56804119653 429.655093091031 177.29583637147 0.135135334370009 6379000 741.357138083039 -1700.49753658395 2207.63496302932 507.137426445375 245.749581802887 0.138850131420142 6379500 753.831944572945 -1769.76289460555 2244.78280655768 475.019911952136 150.241531016051 0.140506117295571 SHAKE stats (type/ave/delta/count) on step 6380000 Bond: 1 0.957194 4.87817e-07 1000 Angle: 1 104.52 6.67811e-05 500 6380000 713.145397590731 -1730.4476899572 2123.62521728145 393.17752732425 234.208889647851 0.141002788003558 6380500 703.086314457609 -1745.04564514934 2093.67098540055 348.625340251209 113.845215486321 0.143108145149031 6381000 730.823219070644 -1898.08399677213 2176.26675098295 278.182754210815 117.216582825931 0.147004456685265 6381500 715.493649395816 -1841.84351351431 2130.61791016939 288.774396655086 120.698495995668 0.151724026381476 6382000 687.768990746736 -1830.82303448162 2048.05861097653 217.235576494913 91.8344396858172 0.155472924372344 6382500 726.866549050488 -1786.33871286114 2164.4844633041 378.145750442952 182.18097152771 0.15793734100706 6383000 748.731848464132 -1859.24720237518 2229.5955912383 370.348388863121 253.402001698961 0.159128337381315 6383500 693.383292674717 -1846.5208732605 2064.77704341958 218.256170159078 98.2980253450327 0.159058155703366 6384000 683.278363338615 -1903.57690973529 2034.68628937491 131.109379639618 212.920416394315 0.162158769737964 6384500 707.829216908684 -1945.39972311011 2107.79453900159 162.394815891482 115.032501787777 0.167387407783254 6385000 690.360623412641 -1955.01036933361 2055.77605050827 100.765681174666 276.954981322942 0.17391826728243 6385500 668.660104007783 -1943.87308238322 1991.15560930238 47.2825269191603 153.792819428546 0.177522119745059 6386000 685.01418499116 -1973.46637985014 2039.8552698472 66.3888899970605 320.633375139413 0.180330645351233 6386500 699.926993093801 -2014.85656262393 2084.263065865 69.4065032410745 84.6873749341573 0.179019709791054 6387000 689.07270397758 -1964.73453014191 2051.94084635585 87.2063162139366 35.4269477483348 0.177394107179134 6387500 705.126973834743 -2029.8396968142 2099.74772056256 69.9080237483595 184.460822738039 0.178608166881059 6388000 715.898589494436 -1986.21063879035 2131.82375263549 145.613113845147 180.802868981436 0.178251060571854 6388500 680.754443134269 -2002.30687763984 2027.1704859911 24.8636083512686 219.219339960161 0.177942072683805 6389000 709.264385833843 -1991.68132018489 2112.0682269912 120.386906806303 54.0635052182619 0.176726216345902 6389500 710.542821661387 -2072.24500252732 2115.87519057986 43.6301880525352 161.646697087646 0.179129922931062 SHAKE stats (type/ave/delta/count) on step 6390000 Bond: 1 0.957175 2.58346e-07 1000 Angle: 1 104.52 3.69934e-05 500 6390000 697.73370231414 -2027.61642741532 2077.73182044961 50.1153930342944 278.174002315937 0.184651658901879 6390500 715.462963829324 -2146.26132101934 2130.52653379225 -15.7347872270889 98.9407481874195 0.19174276060043 6391000 728.600418136038 -2121.15893622742 2169.64762936529 48.4886931378646 254.164854572818 0.198784207207255 6391500 717.229788996054 -2162.27514016407 2135.78783743562 -26.4873027284534 332.810633540038 0.204536312146706 6392000 717.47393086433 -2264.50248259201 2136.51485022967 -127.987632362345 129.464583371376 0.205132732769995 6392500 712.352157202639 -2255.1960544403 2121.26308285948 -133.932971580829 165.169458944955 0.203781141905673 6393000 689.527832005792 -2177.3215810063 2053.29613990618 -124.025441100126 393.217845032117 0.201108871754254 6393500 706.98939271348 -2130.20063719482 2105.2936859567 -24.9069512381275 -42.702223815964 0.194730819495002 6394000 692.921752004742 -2143.78094824094 2063.4026541171 -80.3782941238401 196.525127153477 0.19268998341055 6394500 700.631077408677 -2208.68880300519 2086.35970872523 -122.329094279955 26.8006221402127 0.188041634429827 6395000 700.682683689769 -2202.9770621968 2086.51338341803 -116.463678778767 74.5280430199824 0.185339819748132 6395500 698.264030344545 -2175.86528497393 2079.31104676532 -96.554238208611 225.89792979282 0.184109767681255 6396000 708.598756521192 -2175.49038509758 2110.08609656101 -65.4042885365602 311.604956211116 0.178373593768534 6396500 710.448995863142 -2079.62103419996 2115.59579337438 35.9747591744181 179.391072562169 0.169846070384494 6397000 674.409400135857 -1999.51075806625 2008.27603142169 8.76527335544233 133.855639543715 0.16395166642435 6397500 698.427701211016 -2007.72788391364 2079.79843065723 72.0705467435841 198.986740582806 0.160748128952507 6398000 711.272328095197 -1960.7164694716 2118.04753616919 157.331066697584 85.8409215129209 0.157660385085548 6398500 705.424150560263 -1910.16345027706 2100.63266210524 190.469211828181 242.775865226583 0.155033323273852 6399000 678.09344938199 -1818.60873689372 2019.24650098825 200.637764094524 37.3681296505912 0.15138402298033 6399500 703.661481976473 -1941.25608594353 2095.38373605609 154.127650112567 170.845755633497 0.150910668442648 SHAKE stats (type/ave/delta/count) on step 6400000 Bond: 1 0.957198 2.17723e-07 1000 Angle: 1 104.52 2.00051e-05 500 6400000 728.252231937256 -1930.07664674829 2168.61079032161 238.534143573321 260.918227419024 0.150896066416793 6400000 728.25223 -1930.0766 2168.6108 238.53414 260.91823 0.15089607 15.363252 14.652756 15.269622 6400500 721.905707907786 -1973.46257549935 2149.71192549461 176.249349995262 140.837629453479 0.149056358962189 6401000 712.650917027449 -1973.19323516032 2122.15273860152 148.959503441202 253.850266174901 0.147875779285888 6401500 728.274471077011 -1998.77326197957 2168.67701468224 169.903752702671 215.125479503444 0.144353312911154 6402000 716.366610576292 -1879.20875873759 2133.21743949796 254.008680760371 156.34112124019 0.140290742181253 6402500 689.455699381729 -1830.21487199951 2053.08134126909 222.866469269579 139.767842584211 0.138338064147174 6403000 690.731016360084 -1796.08306485092 2056.87901745744 260.795952606518 64.1842597157274 0.138644128877967 6403500 699.244456260855 -1835.0510449271 2082.23058772651 247.179542799412 102.638043942143 0.140720184068289 6404000 704.018273148406 -1906.8754310449 2096.44619924043 189.570768195528 188.257422787542 0.146287458508489 6404500 689.955910703791 -1977.15822667715 2054.57088517008 77.4126584929272 106.454366782818 0.153090919379371 6405000 674.762204133435 -1999.97857326689 2009.32662148165 9.34804821476428 149.212408702327 0.157621912842577 6405500 685.757628260784 -2049.46910311369 2042.06911695372 -7.39998615996637 25.1946395963916 0.160896675790616 6406000 692.667795830085 -2086.00125376956 2062.64641599454 -23.3548377750135 26.3145728835149 0.162902253141005 6406500 706.540683063388 -2002.44508774951 2103.9575052404 101.512417490891 81.1483090440086 0.167868234871189 6407000 723.284134296445 -2169.57086424899 2153.81664389988 -15.7542203491162 60.9950468841811 0.171903515844967 6407500 710.197242445374 -2095.59314814533 2114.84611468569 19.2529665403645 447.236331127452 0.175374262765929 6408000 701.004212817928 -2101.29515684462 2087.47084225736 -13.8243145872657 297.251840802266 0.172588322241264 6408500 705.611785547764 -2105.15879875418 2101.19140705746 -3.96739169671855 23.6001538819793 0.167964176106704 6409000 668.605459248536 -2021.54300488591 1990.99288654049 -30.5501183454239 90.9575054965468 0.165694004847551 6409500 676.337651997071 -1894.15869872857 2014.01803619601 119.859337467435 146.467288954924 0.165910088860203 SHAKE stats (type/ave/delta/count) on step 6410000 Bond: 1 0.957193 2.01562e-07 1000 Angle: 1 104.52 2.0275e-05 500 6410000 668.749161839008 -1930.46216457858 1991.42080831625 60.9586437376729 136.144414191212 0.166904345553927 6410500 711.99188938291 -2106.2207927522 2120.19026681167 13.9694740594709 101.432600005506 0.167043666261023 6411000 689.30752703013 -2049.2197919411 2052.64010930794 3.42031736684021 52.9731326498647 0.163736019896578 6411500 676.5756183918 -1989.22578536771 2014.72665948435 25.5008741166475 155.915360932209 0.160876669975258 6412000 705.922061618307 -2000.47709944475 2102.11535621278 101.638256768028 112.532657680121 0.159575288074189 6412500 729.116046356831 -2038.86163742946 2171.18308215811 132.321444728651 99.1812609995798 0.159019333980897 6413000 703.926609123101 -1971.52872215269 2096.17323942563 124.644517272936 73.0481986866381 0.156273703591347 6413500 693.529830874664 -1930.07517671518 2065.21340915615 135.138232440971 115.507322429434 0.155241012020742 6414000 676.15906511376 -2039.92141038048 2013.48623495301 -26.4351754274726 90.4951596344714 0.155363656660314 6414500 719.442714009544 -1986.68538807911 2142.37755024661 155.692162167496 134.139977030668 0.153722329644139 6415000 684.402304992842 -1891.10197017716 2038.03319569686 146.931225519704 125.192352121159 0.152559135594503 6415500 705.126308115489 -1975.07735574197 2099.7457381643 124.66838242233 3.26824334937683 0.15044441615569 6416000 706.677137993037 -2018.58975990493 2104.36384471985 85.7740848149183 82.0746413640918 0.147653846414821 6416500 692.587022798985 -1920.55593949586 2062.40588770074 141.849948204874 -56.1637976256801 0.144329206623955 6417000 689.231183313947 -1885.19138963319 2052.41277075761 167.221381124421 152.598245427352 0.143370882054231 6417500 713.411763972591 -1900.37469625172 2124.41841088189 224.043714630172 288.024274339682 0.1427358859086 6418000 713.958395322823 -1862.56579320715 2126.04618570008 263.480392492937 212.109623900089 0.138171400607823 6418500 711.63214232715 -1923.66657892663 2119.11900151005 195.452422583413 138.828437450466 0.133634191432107 6419000 716.84490035007 -1747.82652623981 2134.64170477148 386.815178531676 51.8266846245839 0.1315111243885 6419500 725.536708444862 -1699.92566726858 2160.52442506419 460.598757795608 264.822024641163 0.132997388159794 SHAKE stats (type/ave/delta/count) on step 6420000 Bond: 1 0.957184 2.61632e-07 1000 Angle: 1 104.52 2.54948e-05 500 6420000 738.158043277849 -1749.55056617994 2198.10860497706 448.558038797116 114.383560802827 0.135541700683248 6420500 734.333429111643 -1859.59283086967 2186.7195570814 327.126726211732 223.044182427736 0.138497425017547 6421000 736.779206969064 -1824.48938885629 2194.00266589965 369.513277043366 176.816900200242 0.141548196728199 6421500 694.353851383717 -1921.67010095603 2067.66720152233 145.997100566303 64.4507471230532 0.149564783053891 6422000 683.791494462858 -1957.95326335105 2036.21430624061 78.2610428895618 91.3503934814638 0.157428918192745 6422500 677.021245116771 -2041.40076973005 2016.05365977608 -25.3471099539711 44.9020542433737 0.16165108667881 6423000 715.628614846518 -2094.28576449027 2131.01981423488 36.734049744608 3.97794403462105 0.164683138117463 6423500 715.016330592246 -2067.830030518 2129.19653627935 61.3665057613448 108.339135971442 0.168195134887885 6424000 722.739059321795 -2104.10415180723 2152.1935037024 48.0893518951675 130.901573545235 0.170341718698813 6424500 712.100786532448 -2117.75411491268 2120.51454392772 2.76042901504024 292.5512317014 0.172418027445544 6425000 729.550963737215 -2117.78186113833 2172.47819185038 54.6963307120536 122.390074106476 0.174920102009927 6425500 709.331256055602 -2174.41706637908 2112.26735509283 -62.1497112862462 164.143373707396 0.176986378318677 6426000 713.319583756157 -2096.95202069868 2124.14391393805 27.1918932393687 133.368896171028 0.180033346092928 6426500 721.627386351067 -2181.43322032066 2148.8831314249 -32.5500888957549 315.989639543501 0.18755852424378 6427000 711.610541322091 -2166.40643059276 2119.05467740557 -47.3517531871908 87.5033121225289 0.194639971314052 6427500 700.564439716453 -2181.40486588693 2086.16127305684 -95.2435928300861 202.682574141658 0.199832615862401 6428000 683.188277050235 -2276.41178836519 2034.41802779125 -241.993760573934 298.365829273245 0.201248425098522 6428500 700.489636718776 -2231.13034575798 2085.93852250312 -145.191823254855 93.8143577602319 0.201165086406561 6429000 709.916512682838 -2265.13535439103 2114.01014939029 -151.125205000741 156.292423502942 0.20128321726829 6429500 685.504115548572 -2132.75259109068 2041.3141993866 -91.438391704077 -52.3527979836388 0.200397445171197 SHAKE stats (type/ave/delta/count) on step 6430000 Bond: 1 0.957188 1.78304e-07 1000 Angle: 1 104.52 1.85231e-05 500 6430000 732.444367106405 -2279.54089324261 2181.09425300612 -98.4466402364897 38.4292196020747 0.202412901859577 6430500 715.012155296126 -2319.89902907138 2129.18410296047 -190.71492611091 125.819154262044 0.203954570898217 6431000 716.161043488043 -2259.44146773153 2132.6052958118 -126.836171919731 -8.14766254823242 0.206158494809913 6431500 724.96019975707 -2262.99652185157 2158.80768063659 -104.188841214977 177.075252044475 0.21042011773062 6432000 744.252202705566 -2156.63698441334 2216.25597111383 59.6189867004923 375.163210709377 0.210951602939135 6432500 708.649042393383 -2222.9762588717 2110.23583930158 -112.740419570116 -2.84210419850188 0.209241655370628 6433000 706.11185086594 -2355.9078016109 2102.68051618381 -253.227285427087 26.517668785042 0.212404112451482 6433500 710.981512186255 -2363.70954408307 2117.1815360521 -246.528008030969 458.82141273131 0.214739303068371 6434000 691.040301561659 -2347.36305566811 2057.80001597417 -289.563039693935 419.566513324295 0.212555379901817 6434500 731.956410594259 -2375.58440170433 2179.64120183643 -195.943199867896 215.233427388748 0.210590233917655 6435000 711.949287751918 -2338.81411400927 2120.06340642924 -218.750707580032 257.734249698335 0.205399694880244 6435500 700.919430599192 -2352.41746368683 2087.21837528738 -265.199088399448 190.3269174836 0.201555792732125 6436000 715.728194373073 -2200.40445172595 2131.31634506075 -69.0881066651918 232.685701429908 0.197649733490233 6436500 711.920803360071 -2216.00445886862 2119.97858477431 -96.0258740943091 244.287195870556 0.196338191817791 6437000 721.088247885084 -2206.41942036951 2147.27766913652 -59.1417512329908 56.543711649891 0.194734554307038 6437500 730.123447242054 -2196.59702822081 2174.18294997048 -22.4140782503346 209.547780720728 0.194625279345264 6438000 722.04206366605 -2111.33582468471 2150.1179696586 38.7821449738894 248.99822006009 0.193096763904233 6438500 705.64992200721 -2122.56304786012 2101.30497092151 -21.25807693861 126.66238599497 0.192216449213369 6439000 722.723399012083 -2199.41817561536 2152.14686997423 -47.2713056411235 141.962902469326 0.194531584586042 6439500 720.998000656639 -2231.67009740396 2147.00892830083 -84.6611691031262 261.590784017888 0.19968357815522 SHAKE stats (type/ave/delta/count) on step 6440000 Bond: 1 0.957176 2.7107e-07 1000 Angle: 1 104.52 3.57753e-05 500 6440000 718.38901854197 -2274.69076601793 2139.23982507326 -135.450940944668 292.127499881629 0.206307506383892 6440500 738.322923249744 -2194.29761228062 2198.59958937845 4.30197709782624 339.165631246944 0.212324542636941 6441000 740.094330751448 -2238.53558789278 2203.87453843289 -34.6610494598926 120.649331734614 0.213986875919591 6441500 726.308836798731 -2247.87958140406 2162.82369145333 -85.0558899507223 38.9564494160034 0.21763083789926 6442000 729.504550737356 -2308.25448461156 2172.33998186229 -135.914502749277 246.269673365101 0.221649400672892 6442500 700.862627575851 -2207.95986377817 2087.04922558356 -120.91063819461 84.7331929418023 0.22274219849052 6443000 719.293742920606 -2451.64710990313 2141.93393978206 -309.713170121067 110.040794865422 0.232326694879944 6443500 750.14253531862 -2454.42597272125 2233.79637580201 -220.629596919237 25.3454043245294 0.242440467499383 6444000 723.233405947324 -2429.6078715469 2153.66558353857 -275.942288008327 405.184034826052 0.248999844545987 6444500 710.807225777911 -2358.22024211537 2116.6625408892 -241.557701226167 481.349267214734 0.248660355344417 6445000 706.930711529955 -2346.19900764212 2105.11894341256 -241.080064229562 125.673805507329 0.246075918791788 6445500 737.775063774934 -2373.57142020519 2196.96815741497 -176.603262790216 161.362838803887 0.247570466157469 6446000 712.225426745906 -2403.27520968493 2120.88570119983 -282.389508485103 201.540292215955 0.250200828232651 6446500 731.18713334604 -2463.77496528989 2177.35042555306 -286.424539736835 345.622649850667 0.256377477652481 6447000 724.100080948244 -2489.59528106051 2156.24639369784 -333.348887362666 192.236509992088 0.260822620454297 6447500 729.264701537513 -2621.12015193189 2171.62575190182 -449.494400030076 420.185601106484 0.274942142324293 6448000 695.839702727687 -2551.96213334235 2072.09181310062 -479.870320241729 43.0365126350181 0.286249474653363 6448500 697.55729727925 -2660.45887500716 2077.20651637865 -583.252358628511 117.004387054821 0.293279313977017 6449000 691.073414516168 -2715.92560761306 2057.89862069833 -658.026986914729 97.8890418057844 0.296634929418998 6449500 713.880117189788 -2723.72539678046 2125.81308678668 -597.912309993775 199.901642623171 0.301401429827662 SHAKE stats (type/ave/delta/count) on step 6450000 Bond: 1 0.957205 5.11673e-07 1000 Angle: 1 104.52 4.77525e-05 500 6450000 708.069477729209 -2707.32780883415 2108.50999469816 -598.817814135991 332.110095867662 0.305593743860711 6450500 719.694413889728 -2784.62994573938 2143.12706950951 -641.502876229868 218.426827945256 0.306773171183183 6451000 697.195373963376 -2668.36179236793 2076.12877054601 -592.233021821919 330.083242061679 0.306383545750805 6451500 699.009068725079 -2575.41498400705 2081.52964383976 -493.885340167295 215.121012177901 0.297846773918872 6452000 724.933920546327 -2592.0745489093 2158.72942563444 -433.345123274858 286.335448037752 0.29158641442656 6452500 725.345030310069 -2630.86233202615 2159.95364030974 -470.908691716412 78.8794821977148 0.287902755841882 6453000 729.55059268244 -2673.00968817477 2172.47708691262 -500.532601262152 164.966726852705 0.287849089528077 6453500 716.817034633812 -2573.24514994361 2134.55872542682 -438.686424516789 64.3300148123276 0.280388008032888 6454000 687.307476428453 -2526.37319828298 2046.68430014489 -479.688898138085 -126.920531419789 0.272792911845684 6454500 701.357389872037 -2532.5620340878 2088.52254321596 -444.039490871838 138.879434517756 0.272402556715296 6455000 713.356942806626 -2436.72819810812 2124.25516281091 -312.473035297206 226.438509251589 0.273395992881975 6455500 703.894485701236 -2553.85068916903 2096.07758136071 -457.773107808319 312.326650293145 0.268410092285432 6456000 700.529767860679 -2527.1533449867 2086.05802619092 -441.095318795783 113.554178912846 0.261056809778815 6456500 712.231769034439 -2543.59538072738 2120.90458745207 -422.690793275317 81.9026657260051 0.256690594475321 6457000 705.185832005139 -2399.54328512264 2099.92299014337 -299.620294979273 -136.915355975993 0.243717187102455 6457500 673.287577354847 -2307.38219952257 2004.93543474236 -302.446764780206 225.686485471196 0.234552607204976 6458000 689.279331765474 -2439.92071413509 2052.55614862443 -387.364565510667 93.7424468355577 0.23027089870354 6458500 680.67913011985 -2470.08148460113 2026.94621669462 -443.135267906516 338.874280460076 0.225562482304854 6459000 722.850730170004 -2332.5425113001 2152.52604041945 -180.016470880651 337.799755872659 0.218388468433761 6459500 725.176997282123 -2342.36811638952 2159.45326664585 -182.91484974367 114.040739977707 0.211771123259367 SHAKE stats (type/ave/delta/count) on step 6460000 Bond: 1 0.957213 2.34208e-07 1000 Angle: 1 104.52 1.9009e-05 500 6460000 716.464535685486 -2362.4137091333 2133.50904375144 -228.904665381864 163.498423112936 0.209276046130961 6460500 694.734255292143 -2218.66725903065 2068.79997940383 -149.867279626818 67.6114331065522 0.206278237056916 6461000 758.522644813888 -2155.73020449631 2258.750910891 103.020706394689 168.391022106661 0.20588418505374 6461500 706.322785411298 -2252.6065537687 2103.30864324069 -149.297910528003 228.909553957752 0.208156161969889 6462000 694.497214502321 -2207.77376647137 2068.09411240884 -139.679654062534 347.088003107035 0.207398960505683 6462500 693.621797639816 -2111.1813876817 2065.48727047853 -45.6941172031766 204.248548456017 0.199451599580312 6463000 690.779952227965 -2115.94768264767 2057.0247401157 -58.9229425319777 38.1670389708173 0.188814004286319 6463500 715.358664289774 -2069.67046276691 2130.21594757367 60.5454848067561 210.034314298926 0.183787257542937 6464000 695.639823854689 -2038.75282623724 2071.49660794816 32.7437817109176 120.034720425181 0.18167879952789 6464500 710.942866957816 -1901.93913016962 2117.06645716087 215.127326991245 224.321726605323 0.181649760001915 6465000 736.883768371367 -1925.38668389789 2194.3140319008 268.927348002904 477.977973134284 0.183058738111493 6465500 705.968550966791 -1913.61600759989 2102.25379355404 188.637785954149 314.240980538586 0.181284296296024 6466000 706.681152834699 -2026.39317914405 2104.37580023274 77.9826210886931 243.96218089175 0.181277916491811 6466500 701.56191041196 -2007.4351007466 2089.13157045992 81.6964697133221 213.111730568079 0.181044153590237 6467000 700.45062189326 -1981.12715584511 2085.82234301491 104.6951871698 174.501344504645 0.181279620329616 6467500 706.377536956989 -2079.31950309597 2103.47168399438 24.1521808984144 126.123894252874 0.18159565667853 6468000 706.443560237562 -2054.32423804865 2103.66829004979 49.3440520011432 208.822240831532 0.180517870316928 6468500 716.880585703467 -2021.81179856669 2134.74796966026 112.936171093574 0.189794098196671 0.177836614387907 6469000 705.105060653137 -2035.64533603972 2099.68246684963 64.037130809907 240.033171524485 0.176315786904356 6469500 716.190304242765 -1943.41241279096 2132.69242934279 189.280016551832 107.239264931675 0.169164003293314 SHAKE stats (type/ave/delta/count) on step 6470000 Bond: 1 0.957214 8.937e-08 1000 Angle: 1 104.52 9.74683e-06 500 6470000 676.134351746658 -2008.41367403638 2013.41264276584 4.99896872946169 172.079602766121 0.164373072691037 6470500 711.639846495613 -1999.16136863564 2119.14194320816 119.980574572528 184.743528093225 0.161826191840911 6471000 710.703227714968 -2042.38409221724 2116.35285241648 73.9687601992368 347.578383331181 0.161758350035616 6471500 726.741182171257 -1928.86565550895 2164.1111421454 235.245486636444 82.3717682148012 0.158838943685163 6472000 712.82594928407 -1955.88216950895 2122.67395477322 166.79178526427 206.084657336326 0.159267930389543 6472500 699.660740258126 -1951.73167637926 2083.47021038571 131.738534006448 205.705961104269 0.159332147739016 6473000 713.98255703761 -1895.71671140312 2126.11813516086 230.401423757746 53.2239447492294 0.158449985433606 6473500 711.36985119855 -1975.12592156081 2118.33794331792 143.212021757116 261.085931185331 0.160531896451796 6474000 702.016492804817 -1926.05784700673 2090.48523920133 164.427392194605 200.86121839451 0.163408058823281 6474500 724.047890596477 -1965.07676629156 2156.09097974231 191.014213450748 159.498957497885 0.16721690878712 6475000 694.327241584011 -1925.7861336822 2067.5879620827 141.801828400501 283.513924749924 0.171980201801854 6475500 714.611108839508 -2035.95481630554 2127.98985509538 92.0350387898402 214.874090362027 0.180690846647955 6476000 720.74541464718 -2121.97566654174 2146.25677029626 24.2811037545162 56.4820785283023 0.185308314553865 6476500 725.760439202376 -2138.82744799712 2161.19065705579 22.3632090586739 238.944780127583 0.188344136918661 6477000 716.122842197312 -2109.47836177362 2132.49153889125 23.0131771176298 265.333053430965 0.191967821017757 6477500 720.096095115745 -2136.79135696211 2144.32320760948 7.53185064737318 44.4453477057179 0.195089070300279 6478000 716.893160262414 -2141.67923501124 2134.78541454958 -6.89382046165883 318.30125445691 0.198798934184376 6478500 709.30957164953 -2202.41129683786 2112.20278263438 -90.2085142034821 239.517744667497 0.203031283235967 6479000 727.745202643233 -2163.14153535744 2167.10094366436 3.95940830691552 286.710332362774 0.204180046393169 6479500 710.689886320261 -2318.36776787355 2116.31312402121 -202.054643852333 271.869100646055 0.20548440707135 SHAKE stats (type/ave/delta/count) on step 6480000 Bond: 1 0.957208 8.93274e-08 1000 Angle: 1 104.52 7.5916e-06 500 6480000 738.996817043967 -2226.85226235803 2200.60633002351 -26.2459323345233 216.833163283847 0.205531558711074 6480500 711.750313549677 -2209.23545414335 2119.47089523181 -89.764558911545 128.882307457761 0.19848994407451 6481000 682.526157074971 -2179.72109008746 2032.44634756855 -147.274742518902 237.601376706296 0.191122442725324 6481500 721.999904190055 -2102.82332249433 2149.99242593824 47.1691034439118 46.7715562471564 0.182891110307414 6482000 694.324007837883 -2048.11392818062 2067.57833253892 19.4644043582953 122.485641033513 0.181269618792109 6482500 698.07551220527 -2038.09875413666 2078.74967193792 40.6509178012689 274.337015363168 0.182493728295348 6483000 710.955105015153 -2092.83723202199 2117.10290000585 24.2656679838528 252.652293837055 0.18061924264147 6483500 710.018940323627 -2026.58908624448 2114.31516141401 87.7260751695308 229.17090583719 0.177709127596467 6484000 707.860009258972 -2205.57975419354 2107.88623336264 -97.6935208308946 129.132451352982 0.172670430320407 6484500 684.960292627187 -2126.53741233659 2039.69478758995 -86.8426247466455 147.243660056358 0.168102698302569 6485000 710.281642515677 -2066.52660971099 2115.0974436829 48.5708339719104 221.158569765517 0.166282313123161 6485500 731.243164805326 -1985.97138542632 2177.51727767088 191.545892244551 301.131288364098 0.166414424085733 6486000 729.398518139234 -2078.8179391384 2172.02423489121 93.2062957528078 42.8897012082466 0.167851126364321 6486500 694.844453188642 -2159.46112338105 2069.12812992221 -90.3329934588423 270.600031017265 0.171873384449762 6487000 701.901392061671 -2180.39935791134 2090.14248884285 -90.2568690684925 98.6726990265286 0.178272880426139 6487500 718.771042904007 -2187.15627270185 2140.37742838891 -46.7788443129452 266.246603345252 0.185634279154928 6488000 721.297602457433 -2159.77704798387 2147.90109130357 -11.8759566802919 103.730504586921 0.189186805487966 6488500 739.616627084851 -2217.13577312067 2202.45201848646 -14.6837546342017 132.187593427408 0.192152640239781 6489000 704.941249875297 -2283.43926318453 2099.19466632556 -184.244596858976 358.052254426207 0.193633822147651 6489500 718.222921502907 -2264.5406924335 2138.74521645367 -125.795475979835 14.1320104548908 0.193046055143929 SHAKE stats (type/ave/delta/count) on step 6490000 Bond: 1 0.957207 1.78692e-07 1000 Angle: 1 104.52 1.29053e-05 500 6490000 715.031101477892 -2294.40808815083 2129.24052145452 -165.167566696305 256.866954931733 0.193185778256868 6490500 702.606873528748 -2216.04563895556 2092.24329218376 -123.802346771804 54.6510587855944 0.191939528160257 6491000 696.818558207357 -2228.87895839213 2075.00667756967 -153.872280822462 -38.8098103172164 0.192006130539973 6491500 635.902779717429 -2192.62844475981 1893.60989120804 -299.018553551763 103.472825356624 0.19306365411775 6492000 708.478711989569 -2284.08583950716 2109.72862444465 -174.357215062502 129.523551794548 0.195730694211054 6492500 698.204039566187 -2252.78831504693 2079.1324044714 -173.65591057553 138.542742229551 0.195866143004865 6493000 673.352799729948 -2180.72965227256 2005.12965583804 -175.599996434523 0.596956199769163 0.192383218098102 6493500 717.870987549866 -2302.87288689148 2137.69721723777 -165.175669653712 50.0692597973828 0.190050023465738 6494000 690.690531396414 -2048.27444354838 2056.75846014885 8.48401660046147 275.293454520707 0.182005919835558 6494500 718.127995194223 -2015.26240686849 2138.46254211603 123.200135247541 162.797671535208 0.175949566654095 6495000 734.541514248731 -1989.82736566863 2187.33919908702 197.511833418393 152.139620830687 0.174771536048909 6495500 708.733294939072 -2039.20204671752 2110.48672899568 71.2846822781521 92.6432849546338 0.174835980708861 6496000 706.04487682168 -2037.2021010038 2102.48107891649 65.2789779126929 51.2513860815368 0.175176054018976 6496500 695.903278815906 -2077.35589443299 2072.28113183508 -5.07476259791065 286.021582876647 0.173608531075366 6497000 713.529768137671 -2066.83064195345 2124.7698071351 57.9391651816513 266.292087925898 0.171865908374634 6497500 713.597120886634 -2056.33400507028 2124.97037212035 68.6363670500705 103.875174685136 0.167889896630597 6498000 693.841717968786 -1926.29521941274 2066.14215566459 139.846936251849 268.887463504419 0.161508960370287 6498500 718.469820756042 -1962.98324242388 2139.48044026898 176.4971978451 160.447043851647 0.154807210753817 6499000 720.605060607328 -2004.12482190999 2145.83881993244 141.713998022455 124.232955284491 0.151445983038811 6499500 696.949867032746 -1841.06174800457 2075.39769282938 234.335944824807 273.368282001735 0.15071177289091 SHAKE stats (type/ave/delta/count) on step 6500000 Bond: 1 0.957207 1.21424e-07 1000 Angle: 1 104.52 6.78876e-06 500 6500000 717.649206140951 -1867.97721055005 2137.03679007343 269.059579523385 229.669441703743 0.149940213819809 6500000 717.64921 -1867.9772 2137.0368 269.05958 229.66944 0.14994021 15.364022 14.65202 15.270194 6500500 728.300408637921 -1864.21717364975 2168.75425230954 304.537078659788 65.0960998926373 0.148244945399702 6501000 734.492925368949 -1865.30232165456 2187.19450970007 321.892188045505 242.822506200437 0.147437366717127 6501500 694.429266230928 -1778.95614958005 2067.89177405948 288.935624479428 162.455947828159 0.143918019931746 6502000 686.369868547192 -1704.38029315614 2043.89226398047 339.511970824321 162.090121186438 0.139489611948355 6502500 704.928770266579 -1727.47635090499 2099.15750418182 371.681153276827 129.095665128941 0.136191295702438 6503000 700.301325023671 -1764.99906170277 2085.37776243122 320.378700728451 154.378705957343 0.133483625520725 6503500 719.310626582592 -1803.89582120697 2141.9842164444 338.088395237427 141.240758943668 0.130427040171634 6504000 693.138386096542 -1835.73713713668 2064.04775345004 228.310616313353 183.546252916834 0.127280306921504 6504500 673.740513016702 -1827.39671510507 2006.28419980005 178.887484694974 91.9761392705824 0.12443990514466 6505000 727.70013803238 -1814.0286553609 2166.96674894847 352.938093587569 173.623673351322 0.124399511472961 6505500 717.331685763935 -1773.44007917769 2136.09126861047 362.651189432777 199.969449786724 0.124949308502373 6506000 735.340601405718 -1741.30000085278 2189.71874418837 448.418743335584 149.269263466503 0.124248804520785 6506500 730.636426691881 -1729.13911278507 2175.71051517567 446.571402390594 125.58747452975 0.1226112332308 6507000 693.610645446204 -1644.38095940366 2065.4540611503 421.073101746641 217.25051686785 0.120405554549838 6507500 694.264189828169 -1685.37232081386 2067.40020472052 382.027883906656 110.906065953314 0.118027808049641 6508000 691.584525570049 -1697.20462832031 2059.42062213944 362.215993819133 55.1621171586758 0.11425307327013 6508500 685.794532127811 -1643.41803243258 2042.17901036803 398.760977935446 109.52356698455 0.113051436044744 6509000 704.023777186634 -1611.65489572658 2096.4625893264 484.807693599827 141.468063024613 0.113575841927373 6509500 738.779955232138 -1603.90446683798 2199.96055257921 596.056085741233 155.088923932842 0.11637145530092 SHAKE stats (type/ave/delta/count) on step 6510000 Bond: 1 0.957166 6.84635e-07 1000 Angle: 1 104.52 0.000104706 500 6510000 722.848770816898 -1668.28610951034 2152.52020580047 484.23409629013 131.91987039624 0.123448326439853 6510500 707.448947695931 -1669.96566248314 2106.6621622208 436.69649973766 89.8366711194564 0.12807357824374 6511000 705.549398154245 -1681.90761978387 2101.00562805283 419.098008268969 181.360248029797 0.130886453286017 6511500 688.141071692277 -1714.46083522467 2049.16660449579 334.70576927112 169.586092044462 0.131896253542881 6512000 713.126772167238 -1724.71390481624 2123.56975395076 398.85584913452 132.601513185044 0.131822739255959 6512500 720.215456084939 -1725.05576513986 2144.67864419366 419.622879053802 234.153584825807 0.13144434140961 6513000 696.85611505177 -1827.17441398498 2075.11851543912 247.944101454145 240.942394261255 0.129971215095262 6513500 735.521499991191 -1694.3254195062 2190.25742928565 495.932009779449 115.837214809343 0.124793152852785 6514000 713.311960475004 -1698.14619219195 2124.12121310853 425.975020916572 135.648549662017 0.12243040158191 6514500 724.972013506482 -1686.32977963246 2158.84285996503 472.513080332566 109.00179631077 0.12104005500966 6515000 699.907466907015 -1702.63443022579 2084.20492021505 381.570489989254 132.713557968192 0.121075615532558 6515500 704.655721343125 -1703.71412117475 2098.34441111362 394.630289938864 137.717443455024 0.12398760550484 6516000 673.27316593075 -1682.58682405985 2004.8925199823 322.305695922446 270.707931568845 0.129645608640849 6516500 696.422626917775 -1730.04530810656 2073.82766179854 343.782353691983 137.676146538659 0.134306607990336 6517000 676.514152623059 -1808.68202080871 2014.54362492094 205.861604112233 156.70167212151 0.137337369144695 6517500 684.296919680227 -1836.45750044273 2037.7193762315 201.261875788764 53.01416792217 0.13941682638823 6518000 657.033441605819 -1755.98503656129 1956.53339403879 200.548357477495 197.382155102833 0.140960633510587 6518500 722.970757433972 -1784.52067600138 2152.88346111568 368.362785114306 110.205148837663 0.144209399932654 6519000 729.177793252925 -1841.84732989951 2171.36695387077 329.519623971265 205.683805248512 0.149986793811904 6519500 708.26323258598 -1936.68333468375 2109.08696357604 172.403628892287 231.441548346562 0.15293686096848 SHAKE stats (type/ave/delta/count) on step 6520000 Bond: 1 0.957211 1.77593e-07 1000 Angle: 1 104.52 1.37975e-05 500 6520000 680.070831299398 -1809.56765850332 2025.13480668045 215.567148177131 211.555515296044 0.152120863962407 6520500 719.484874505711 -1843.36197431225 2142.50309700486 299.141122692614 130.803125217869 0.151555399666313 6521000 688.100376458276 -1834.79743268299 2049.04542103806 214.247988355069 274.555580295453 0.152848334447921 6521500 699.076527336104 -1812.1673621798 2081.73052406416 269.563161884359 69.0102872750967 0.151261732563601 6522000 729.760525095668 -1727.79449505015 2173.10222979114 445.307734740996 205.687431333246 0.151357118204946 6522500 723.286108132678 -1819.93220597595 2153.82252164713 333.890315671176 224.591820047256 0.148593646953874 6523000 692.287027729714 -1688.29063138577 2061.51255361162 373.221922225851 199.208001810068 0.141891045700615 6523500 711.232759960086 -1732.39458937415 2117.92970901948 385.535119645337 305.317524395805 0.135382271009462 6524000 684.586082477022 -1655.19663999714 2038.5804536629 383.383813665764 170.733033495944 0.130868232388003 6524500 705.110243117863 -1600.89454328737 2099.69789934462 498.803356057258 68.343973071925 0.129628261208471 6525000 713.06103918458 -1664.43677313478 2123.37401235298 458.937239218195 130.363709599641 0.129940572294867 6525500 717.973001915106 -1579.58867382659 2138.00099859748 558.412324770889 191.377707918391 0.131634915789826 6526000 702.345284517891 -1654.57451402031 2091.46432477838 436.88981075807 59.0878989362713 0.134323866021988 6526500 700.148056197023 -1727.49232272572 2084.92135403765 357.429031311926 54.4349829598841 0.137555459272397 6527000 715.050936410705 -1766.28543387852 2129.29958649743 363.014152618908 167.917631812856 0.1412086569648 6527500 692.097762634448 -1691.56397562613 2060.94895447683 369.384978850703 110.353537734809 0.146627994677839 6528000 705.139385470468 -1842.02728309456 2099.78468029433 257.757397199773 175.70781222373 0.150759234837463 6528500 696.625082065523 -1793.57308222578 2074.43053865728 280.857456431501 234.923756001224 0.152687562013234 6529000 691.910863943104 -1748.40104838386 2060.39240208884 311.991353704977 129.179446876971 0.154226484036532 6529500 696.551047387044 -1774.31283333214 2074.21007602694 299.897242694803 259.616145726695 0.155559894481834 SHAKE stats (type/ave/delta/count) on step 6530000 Bond: 1 0.957203 1.43329e-07 1000 Angle: 1 104.52 1.22816e-05 500 6530000 677.750670396546 -1755.24294123571 2018.22576370255 262.982822466841 284.551837496322 0.155761655261326 6530500 667.174632768132 -1804.01202864658 1986.73212960985 182.720100963272 68.3671013808062 0.15386242728217 6531000 678.036854821122 -1871.33269319483 2019.07797205007 147.745278855236 173.891039738187 0.151676462316815 6531500 682.9707137621 -1846.61464780579 2033.7701614703 187.155513664518 223.501669542673 0.14784743934767 6532000 701.875065874742 -1813.5675963561 2090.06409395364 276.496497597539 145.52873012302 0.139978877873272 6532500 692.095360318315 -1787.36825490283 2060.94180078961 273.573545886779 171.752007488855 0.134362255362158 6533000 686.279384258027 -1737.2305846649 2043.62281721843 306.392232553531 197.128219566477 0.132403943824622 6533500 709.082290407405 -1706.90654816879 2111.52597790589 404.619429737094 183.558340595009 0.132484345363006 6534000 688.664609227543 -1728.75979860152 2050.72560987652 321.965811274993 231.903121192594 0.135318839548929 6534500 733.223229239409 -1765.25390478548 2183.41357143967 418.159666654194 126.765828027482 0.139103814160794 6535000 715.927965302758 -1796.28910376949 2131.91122877646 335.622125006975 200.82702151126 0.143591543603143 6535500 711.268779166328 -1898.54124540346 2118.03696806503 219.49572266157 398.292133270801 0.146281241783327 6536000 699.67219004279 -1868.50573042683 2083.50430588927 214.998575462446 246.567727527619 0.145594852876363 6536500 694.764970803924 -1847.82000068902 2068.89144495293 221.071444263913 148.599481438251 0.146272055281967 6537000 724.493711394916 -1953.64432216501 2157.41855795168 203.774235786664 138.078739847062 0.146187094493222 6537500 722.563689796695 -1897.83026000435 2151.67128320276 253.841023198413 344.909086133635 0.145849698884176 6538000 734.666426105969 -1951.05133785738 2187.71116526792 236.659827410539 34.3593878167607 0.143791354912133 6538500 711.052806661496 -1878.64059341273 2117.39383882512 238.753245412391 79.4894069388405 0.14341803445622 6539000 724.156196244667 -1888.08396281019 2156.41349546834 268.32953265815 263.288449613421 0.14597854771721 6539500 702.131131937747 -1795.49059431518 2090.82661496341 295.336020648239 19.1314839852245 0.149160499917639 SHAKE stats (type/ave/delta/count) on step 6540000 Bond: 1 0.957174 7.03402e-07 1000 Angle: 1 104.52 4.25034e-05 500 6540000 669.412538784791 -2036.3850498188 1993.39623158251 -42.9888182362829 214.544802421972 0.155576977001705 6540500 699.094341633893 -1920.50889038567 2081.783572001 161.274681615335 290.329697491031 0.160528572189846 6541000 729.403403456044 -1991.92202168057 2172.03878253046 180.116760849885 271.29807796312 0.16453099538018 6541500 711.346943313622 -2056.00236500134 2118.26972754836 62.2673625470202 186.466084519657 0.16719516983399 6542000 708.196366145092 -1988.4527090223 2108.88784673319 120.435137710892 182.8639788296 0.168102089088875 6542500 705.371514609406 -1980.53916810962 2100.47592123171 119.936753122086 104.505032078419 0.166161006111036 6543000 689.364735906364 -2020.48462329202 2052.81046757238 32.3258442803626 -16.7854447022696 0.163379369682924 6543500 693.996849958154 -1935.61044470687 2066.60411223858 130.993667531711 34.782579137887 0.159992687510861 6544000 715.678174723569 -1988.45045718549 2131.16739508589 142.716937900395 76.5951917799727 0.15941609006935 6544500 708.268026590048 -1999.35915226387 2109.10123930153 109.742087037653 132.478690049062 0.160080626566021 6545000 693.454693525131 -2086.53218702373 2064.9896629597 -21.5425240640297 129.681885679079 0.161179156240421 6545500 690.651719292356 -2050.82882995453 2056.64288433052 5.81405437598642 169.631889980377 0.161732115035957 6546000 721.400563267058 -2042.56928457 2148.20769101305 105.638406443043 63.1205586150139 0.160064874398963 6546500 687.897359811965 -2099.92475510315 2048.44087213248 -51.4838829706755 141.904881434566 0.159341083481793 6547000 693.372100065099 -2143.64068611864 2064.74371373939 -78.896972379252 143.320046505099 0.159227451518675 6547500 676.533071415219 -2097.26223563482 2014.59996185342 -82.6622737814007 181.410553291996 0.159835607790145 6548000 720.123226619476 -2115.11177604701 2144.40400059462 29.2922245476088 47.2396388529525 0.15894480819045 6548500 697.663074972897 -2072.72883653567 2077.52150428772 4.79266775204997 162.135529242009 0.156637352993809 6549000 707.922758721559 -2020.77011694787 2108.07309054713 87.3029735992604 130.483704460009 0.154117697840364 6549500 706.886960397954 -1921.17046878518 2104.98866001241 183.818191227223 202.367521328678 0.149463836967895 SHAKE stats (type/ave/delta/count) on step 6550000 Bond: 1 0.9572 2.43817e-07 1000 Angle: 1 104.52 1.74831e-05 500 6550000 666.140006378116 -1993.89988560322 1983.65118889323 -10.2486967099876 147.582148533729 0.146748521015568 6550500 695.725141500591 -1957.21922003372 2071.75066932881 114.531449295089 2.21062072582352 0.144194989482101 6551000 699.836661806604 -1919.87369929192 2083.9940747167 164.120375424782 117.374872258851 0.143335427588248 6551500 689.403568149432 -1911.21791938158 2052.92610336124 141.708183979665 -3.43983626509424 0.142629118422452 6552000 709.236676358288 -1923.41243647369 2111.98571290466 188.573276430971 154.135926075048 0.142881591667413 6552500 669.234080575376 -1973.21726162241 1992.86481350841 19.6475518859947 135.027602876463 0.143879898532651 6553000 680.956953078819 -1984.533872717 2027.77352602537 43.2396533083665 190.271562228371 0.146191623013745 6553500 720.846053486554 -1870.40216379832 2146.55645557482 276.154291776504 160.07661901774 0.148232653446703 6554000 705.591408401827 -1809.85943124359 2101.13072739646 291.271296152873 350.532936365123 0.152414837648075 6554500 746.414281921728 -1843.84353131963 2222.6942738228 378.850742503173 234.565448107176 0.154730596941512 6555000 737.374412537958 -1908.6812694157 2195.77508644648 287.093817030787 264.308224996176 0.155044621775155 6555500 702.421247911432 -1817.18883866823 2091.69053079283 274.501692124598 207.697639722037 0.151531541609558 6556000 728.327122857495 -1850.05384301842 2168.8338026937 318.77995967528 208.808448771053 0.145952843853603 6556500 746.899146280208 -1929.93969176014 2224.1381170869 294.198425326756 41.3660742439006 0.141045107659132 6557000 722.253013888352 -1914.61905015273 2150.74614339875 236.127093246018 269.969598946494 0.139127633377692 6557500 725.839651840073 -1880.9429094836 2161.4265387645 280.483629280896 128.125102447776 0.13680967376412 6558000 702.478987738832 -1805.3234730802 2091.86247013917 286.538997058971 127.520111251235 0.136751305780411 6558500 738.893618519521 -1888.42926937037 2200.29902243989 311.869753069521 137.31158304385 0.136507308303004 6559000 736.288952153074 -1838.98899529544 2192.54277077357 353.55377547813 121.610512922396 0.13707682300259 6559500 738.262600742127 -1803.77282693158 2198.41995925144 394.647132319855 188.675534063465 0.136948518018337 SHAKE stats (type/ave/delta/count) on step 6560000 Bond: 1 0.957199 4.17991e-07 1000 Angle: 1 104.52 4.16044e-05 500 6560000 692.750500020578 -1773.16143334044 2062.89269495126 289.731261610818 142.523564244863 0.137215471065752 6560500 691.399035674206 -1790.6442159517 2058.86826490388 268.224048952189 222.38911854006 0.137377753150229 6561000 696.620528083861 -1811.0146276189 2074.41697767753 263.402350058628 100.988256117816 0.137609016081435 6561500 704.414486316361 -1788.50279513012 2097.62605439722 309.123259267103 120.959306097994 0.13989679810289 6562000 722.299902050635 -1961.45245511527 2150.8857683394 189.43331322413 193.847639696983 0.14541024088354 6562500 736.545876912829 -2010.55392557666 2193.30784883563 182.753923258971 337.302279769186 0.152674545727367 6563000 714.376781703318 -1935.63252462051 2127.29206889752 191.65954427701 225.666760010409 0.154200130299059 6563500 695.016359802036 -1798.56140706108 2069.64003846211 271.078631401036 17.9374676464031 0.154682333964388 6564000 697.866712709092 -1909.964420303 2078.12790269292 168.163482389916 181.474069435017 0.156610081789458 6564500 725.126822484677 -1841.8469122554 2159.3038546669 317.456942411501 124.206919036212 0.156018938023307 6565000 702.608282526842 -1815.54387631921 2092.24748793948 276.703611620275 82.1874813158197 0.153998122092663 6565500 696.553683417381 -1730.0701512365 2074.21792567515 344.147774438646 126.231351867504 0.148486690379012 6566000 685.829591682812 -1742.32994001831 2042.28341173605 299.953471717736 130.067718020798 0.141521693954127 6566500 684.353673777066 -1775.9383637936 2037.88838024055 261.950016446946 203.90497984193 0.138419417605255 6567000 703.999603432694 -1791.64133222185 2096.39060401508 304.749271793229 106.657649171792 0.136931832167645 6567500 683.730097476211 -1734.54255224772 2036.03147649853 301.488924250802 190.142209541304 0.135548892211882 6568000 700.754777887194 -1730.77690672405 2086.72806762716 355.951160903104 60.9151411733597 0.133912131748757 6568500 722.431740931893 -1612.72742909387 2151.27836201498 538.55093292111 80.1278493543154 0.133121759671862 6569000 745.160915404277 -1644.25630911237 2218.96196235876 574.705653246397 313.534976795715 0.1346071408886 6569500 705.546782764614 -1721.05856565771 2100.99783986912 379.939274211408 15.4427765730187 0.135177270082779 SHAKE stats (type/ave/delta/count) on step 6570000 Bond: 1 0.95718 3.58222e-07 1000 Angle: 1 104.52 3.71724e-05 500 6570000 725.012879467595 -1755.83749245817 2158.96455181895 403.127059360777 132.375233900875 0.138974413231602 6570500 759.168500886957 -1892.25740934753 2260.67415999019 368.416750642655 316.247055309661 0.142801238620706 6571000 700.137876094819 -1811.09008324738 2084.89103943164 273.800956184264 251.456760228172 0.144862487882232 6571500 672.372020293125 -1941.07267134415 2002.20906215312 61.1363908089752 148.275145574193 0.149236737779809 6572000 711.992896446071 -1937.99341696702 2120.1932656738 182.199848706788 143.104721152032 0.152498060019828 6572500 720.270887447294 -1912.77983796981 2144.84370932529 232.063871355479 181.353174052015 0.153828207043521 6573000 701.105494722052 -1836.04891099966 2087.77244247294 251.72353147328 161.611912627328 0.154132757582925 6573500 719.034267116304 -1844.489219271 2141.16126514495 296.672045873954 133.791820417271 0.154002462102727 6574000 738.537828243156 -1890.36572102495 2199.23953975164 308.873818726691 224.546741239718 0.156384469573741 6574500 742.255827563903 -1922.39588601686 2210.31110684308 287.915220826212 296.138374200283 0.160548468164132 6575000 704.422269685966 -1876.83447469824 2097.64923194281 220.814757244573 125.531070438184 0.163776096181911 6575500 706.744803391766 -2004.63711258942 2104.56534072272 99.928228133293 106.944626282842 0.167836315253821 6576000 703.179511825686 -1990.20757560526 2093.94851124829 103.740935643037 247.251121887123 0.172335643277862 6576500 706.206814908009 -1967.53453673408 2102.96330288503 135.428766150948 157.200152207827 0.175132470188454 6577000 734.023207443324 -2047.75832503353 2185.79576992661 138.037444893084 266.663425068028 0.180580015642221 6577500 713.953903608898 -2161.33459119505 2126.03281014302 -35.3017810520328 282.128813203458 0.186603581978159 6578000 704.627882236144 -2181.97439685192 2098.26151100683 -83.7128858450833 186.353757830651 0.19223580761459 6578500 728.143805342394 -2126.69004562596 2168.28791443704 41.5978688110822 442.785807473925 0.196287595019409 6579000 687.24839972351 -2258.41882458056 2046.50837980551 -211.91044477505 205.993233644468 0.19645891544948 6579500 716.250601761208 -2300.3620245421 2132.87198505631 -167.490039485788 261.750835666114 0.198501154674377 SHAKE stats (type/ave/delta/count) on step 6580000 Bond: 1 0.9572 3.63197e-07 1000 Angle: 1 104.52 3.85925e-05 500 6580000 707.545904219574 -2222.64121124899 2106.95088219191 -115.690329057075 135.746556369197 0.198555156724898 6580500 706.314311029427 -2161.21009998678 2103.28340797857 -57.92669200821 77.0787526859101 0.196016016182224 6581000 724.523769572851 -2165.00573290251 2157.50806607283 -7.49766682968448 258.390575875369 0.195506888447698 6581500 720.308847822836 -2281.50817910347 2144.95674884154 -136.551430261933 158.997650263364 0.196472002303283 6582000 698.214140497615 -2190.78279595565 2079.16248332036 -111.620312635297 154.161623155052 0.197950004827935 6582500 681.602767306912 -2193.32635058353 2029.69665051736 -163.629700066169 276.265150358895 0.200063794650868 6583000 683.561340030416 -2255.17580956197 2035.52894564198 -219.646863919995 292.265909979675 0.202393271149219 6583500 734.738118277788 -2186.70745578857 2187.92465231344 1.21719652486581 102.523117011467 0.201454869986103 6584000 728.007064421494 -2125.12427245332 2167.88072332449 42.7564508711648 158.05485453624 0.199412048013353 6584500 712.366464798142 -2151.70840407168 2121.30568843572 -30.4027156359602 99.6439134210375 0.192400177583879 6585000 711.671193473797 -1979.19572113939 2119.23528915639 140.039568016996 118.122727295713 0.186766672025364 6585500 713.119486926175 -2024.77391802538 2123.5480597469 98.7741417215275 226.431535943206 0.185235766106986 6586000 714.108200029468 -2063.98749635313 2126.49227853581 62.5047821826811 251.114193039949 0.182651822824183 6586500 702.621068059347 -2088.11344444133 2092.28556107202 4.17211663069611 99.0304479684238 0.176852229084697 6587000 688.239037784503 -1960.32030752376 2049.45833078975 89.1380232659853 171.380649098548 0.171127117081489 6587500 726.854638605983 -2001.04212656566 2164.44899603419 163.40686946853 202.483376305355 0.167452338419792 6588000 694.293408572531 -1995.74052496423 2067.48721315184 71.7466881876107 239.476886836355 0.165170854958918 6588500 690.677546077966 -2008.72261809081 2056.71979208788 47.9971739970706 82.1531934215114 0.157629297087591 6589000 664.85425177714 -1853.3158966597 1979.82243124705 126.506534587349 173.414057282897 0.151543281507294 6589500 702.652182518653 -1887.39152948737 2092.37821461873 204.986685131362 144.803269148369 0.147939857864092 SHAKE stats (type/ave/delta/count) on step 6590000 Bond: 1 0.957212 3.86429e-07 1000 Angle: 1 104.52 4.79799e-05 500 6590000 676.720396887429 -1774.58004983285 2015.15778512196 240.577735289102 111.467827408558 0.144613991618642 6590500 694.640981417915 -1875.47212081519 2068.52222573383 193.050104918641 203.631569961659 0.142446224737615 6591000 696.268983825566 -1786.55394731713 2073.37013890604 286.816191588914 184.663160404981 0.140515076314351 6591500 687.282092103583 -1808.5944317724 2046.60870996006 238.01427818766 162.630419197301 0.138940065007038 6592000 667.105763786285 -1729.14193341358 1986.52704954198 257.385116128399 116.33033445654 0.135807217384024 6592500 736.337352728812 -1639.42607454774 2192.68689942323 553.260824875497 160.622222848175 0.132068692535744 6593000 720.70993696904 -1597.50821314545 2146.15112382893 548.642910683473 138.820529892665 0.128992696946095 6593500 699.525635207077 -1557.30389117273 2083.06789061423 525.763999441504 147.887929189222 0.126878348554075 6594000 690.14824157664 -1497.74089653288 2055.14361366699 557.402717134114 120.003084557326 0.126537671401993 6594500 687.589253261808 -1575.46859978617 2047.5233834384 472.054783652231 166.295836829925 0.127298546159724 6595000 678.330366214017 -1495.85892874666 2019.95199885809 524.093070111431 94.6436817306653 0.12835047093074 6595500 705.023307611404 -1617.49000043055 2099.4390202515 481.949019820949 164.200242982783 0.131839936524684 6596000 687.790109156336 -1713.71431116229 2048.12149799414 334.407186831845 156.411365017457 0.135844025253537 6596500 713.007541336535 -1694.05263453065 2123.21470489679 429.162070366144 214.786624641138 0.141184728790756 6597000 707.005868483553 -1770.62765490029 2105.34274798657 334.715093086275 195.257102372412 0.146046117007779 6597500 707.229377569285 -1817.71406758316 2106.00831987745 288.294252294293 131.567285863015 0.148205480053066 6598000 692.50664139578 -1877.90031471258 2062.16652560792 184.266210895339 42.9863031278766 0.148016636155371 6598500 702.636230130922 -1901.46068906377 2092.3307111321 190.870022068329 77.8819157362334 0.147713722888998 6599000 698.613596718166 -1879.70208789521 2080.35199573399 200.649907838781 164.555744843955 0.148365989114842 6599500 715.684276410652 -1938.48069786561 2131.1855648681 192.704867002486 294.134411907557 0.150388291032722 SHAKE stats (type/ave/delta/count) on step 6600000 Bond: 1 0.957199 3.78968e-07 1000 Angle: 1 104.52 4.24558e-05 500 6600000 711.17388496776 -1831.85880043125 2117.75438934583 285.895588914586 239.635536116003 0.150524706194386 6600000 711.17388 -1831.8588 2117.7544 285.89559 239.63554 0.15052471 15.36355 14.652471 15.269844 6600500 733.713771549163 -1894.55541439452 2184.87432267309 290.318908278573 169.286713486211 0.150090415411809 6601000 697.43277255223 -1782.50639223884 2076.83570300543 294.329310766585 255.874685489936 0.147932456069542 6601500 707.87480787361 -1784.14753759499 2107.93030111002 323.782763515036 210.986656418826 0.143852541975109 6602000 698.16266075067 -1681.18800286838 2079.00918542464 397.821182556257 224.440668807155 0.137594534720177 6602500 710.671487296292 -1642.66830114015 2116.25833486965 473.590033729507 280.285978766432 0.135406747912173 6603000 739.603632978837 -1698.82520451562 2202.41332425763 503.58811974201 202.037143852649 0.135662958946986 6603500 723.199755393213 -1698.25583042289 2153.5653779346 455.309547511708 141.369881485715 0.136682340405132 6604000 712.729807204711 -1651.51757073972 2122.38766007811 470.870089338393 90.879656397313 0.13843582679069 6604500 700.033250333988 -1715.51668490464 2084.57948178179 369.06279687715 82.0165337016786 0.143655732775599 6605000 721.180918459868 -1839.96276806203 2147.55362628379 307.590858221758 260.938160616268 0.148423488807072 6605500 708.84413722071 -1760.56356133121 2110.81679838296 350.25323705175 135.423479519708 0.148975906064475 6606000 719.585943900822 -1810.38965027595 2142.80406440489 332.414414128944 139.239771746726 0.151022236580682 6606500 727.371001653206 -1851.43536912518 2165.98663701464 314.551267889454 286.70659089975 0.154714556472601 6607000 720.909620727267 -1839.06521523531 2146.74574796292 307.680532727614 182.769867773691 0.15684484191997 6607500 737.399887481034 -1829.06902832245 2195.85094647686 366.781918154408 278.922405194224 0.158429130193414 6608000 720.885552700052 -1807.97701683735 2146.67407748773 338.697060650381 216.027061037036 0.158989740286249 6608500 687.98935372903 -1901.45710380931 2048.71481430861 147.257710499305 116.909853303361 0.157844110461066 6609000 700.044001316479 -1885.42048338017 2084.61149637181 199.191012991638 89.8970404245311 0.152660008140763 6609500 716.797706677823 -1873.86440694044 2134.50117007432 260.636763133884 165.438628334806 0.145031880672785 SHAKE stats (type/ave/delta/count) on step 6610000 Bond: 1 0.957216 4.41658e-07 1000 Angle: 1 104.52 4.66124e-05 500 6610000 724.637768415757 -1817.48204633475 2157.84753516056 340.365488825807 168.184541207055 0.139853288023653 6610500 735.590469449435 -1795.26114481867 2190.46280855508 395.201663736403 107.038339354868 0.136134793736975 6611000 658.190194823453 -1832.65359037008 1959.97800759366 127.324417223585 154.357386589204 0.133757256889456 6611500 681.506452851364 -1765.14540558172 2029.4098425154 264.264436933682 208.805587224925 0.131801421362059 6612000 700.282520808443 -1827.91675269624 2085.32176668928 257.405013993035 85.0630737065927 0.128619012258554 6612500 680.004029324992 -1778.7972577381 2024.93588180778 246.138624069677 218.12195416565 0.126878566274907 6613000 711.323882757426 -1836.80012380638 2118.20105714983 281.400933343448 200.329601453443 0.126047660856787 6613500 717.109662525462 -1731.431294599 2135.430121319 403.998826720002 171.339096109744 0.125492193762032 6614000 702.671915273433 -1625.72087745793 2092.4369753929 466.716097934971 117.60531156434 0.128781347198007 6614500 708.243736019832 -1765.51112397474 2109.02890613128 343.517782156543 138.544780867193 0.134332055829798 6615000 692.260472796563 -1648.3978828652 2061.43347755522 413.035594690021 163.213534425176 0.139207764877239 6615500 731.284688630707 -1798.64611585488 2177.64092853225 378.994812677367 179.837326577865 0.14232332983937 6616000 726.045918915557 -1881.78428398286 2162.04076689311 280.256482910253 357.461011062752 0.144130529627671 6616500 697.027168761644 -1916.96738797439 2075.62788417799 158.660496203594 178.172666155508 0.14344613737544 6617000 692.499498555349 -1949.25852956978 2062.14525544883 112.886725879051 95.1236480382817 0.142255042438226 6617500 675.260549506976 -1792.40086771204 2010.81060890658 218.40974119454 129.975745485234 0.141484807948779 6618000 712.850305023543 -1890.05938063266 2122.74648200638 232.687101373723 57.8564201540902 0.140796575115212 6618500 711.30021647073 -1897.01127685366 2118.1305829893 221.119306135639 118.289747899295 0.141977593465877 6619000 729.519411740465 -1937.01804720745 2172.38423539188 235.366188184431 189.562400154814 0.148145512231699 6619500 718.018215600282 -2031.10450950854 2138.13563723124 107.031127722706 165.114716843209 0.154694108404502 SHAKE stats (type/ave/delta/count) on step 6620000 Bond: 1 0.957192 4.81597e-08 1000 Angle: 1 104.52 3.21044e-06 500 6620000 714.132032638941 -2013.85106524583 2126.56324797717 112.712182731339 152.192302791011 0.157976346215343 6620500 723.246883143874 -2148.48645585099 2153.70571632853 5.2192604775405 197.784753971498 0.161419771228113 6621000 711.52430458145 -2136.29192729415 2118.79787911773 -17.4940481764202 192.422800086446 0.163631389257625 6621500 692.640838177181 -2061.1558416067 2062.56614070749 1.41029910078714 137.054836360079 0.16356052939589 6622000 691.524540315754 -2088.09247556017 2059.24199629523 -28.8504792649392 243.121442303847 0.164264420920282 6622500 721.931056839721 -2011.38172040073 2149.78741028533 138.405689884598 211.913482916099 0.164102989628681 6623000 715.151067578241 -2028.86060501132 2129.59776001594 100.737155004627 95.6760076253354 0.165065077038514 6623500 712.262539981118 -2020.52680317371 2120.99621807683 100.469414903122 264.802328870284 0.166664472147826 6624000 733.390526113369 -1965.34971531268 2183.91175296271 218.562037650025 67.3815808841109 0.168957838989316 6624500 720.173777801486 -1985.88573650105 2144.55453338252 158.668796881471 140.570755641234 0.172304374801526 6625000 699.860571767608 -2236.51022863398 2084.06527449771 -152.444954136266 123.876493796115 0.179732403538123 6625500 685.768012705875 -2083.00504455345 2042.10004005796 -40.9050044954927 294.927580432416 0.184416548892118 6626000 680.600607913415 -2139.51565525471 2026.71239097231 -112.803264282392 50.5366408608378 0.185563417413719 6626500 692.424352785822 -2170.13425811307 2061.92148417907 -108.212773933999 280.890350394317 0.189498537636357 6627000 710.759376498097 -2150.86537829501 2116.52005390466 -34.3453243903432 67.0947448800277 0.190083014175621 6627500 723.9274719409 -2195.14814886497 2155.73239354869 -39.4157553162786 312.978714915588 0.191937940360757 6628000 710.538575160342 -2198.44158971761 2115.86254522488 -82.5790444927388 99.7868202487329 0.193046468183432 6628500 693.327708914073 -2143.38277193717 2064.61152447187 -78.7712474652994 181.768751789671 0.190421380906664 6629000 669.997169204176 -2073.22991043777 1995.13716113992 -78.0927492978512 114.250998514263 0.182060703426425 6629500 697.725461515259 -2102.39563805468 2077.70728075775 -24.688357296935 159.110132148328 0.174648343841365 SHAKE stats (type/ave/delta/count) on step 6630000 Bond: 1 0.957209 2.24012e-07 1000 Angle: 1 104.52 1.87752e-05 500 6630000 704.248825756076 -2121.25629355515 2097.13274553689 -24.1235480182522 74.4992369633426 0.170516880507112 6630500 712.221894889273 -1945.00962230277 2120.87518393387 175.8655616311 148.772091678263 0.168714936226586 6631000 740.650665585022 -1923.04811860695 2205.53120856751 282.483089960554 73.919029797791 0.169054561333698 6631500 695.767813800413 -1993.18347554703 2071.87774015096 78.694264603922 274.386187574533 0.173296818574434 6632000 736.640583166755 -2052.56933071733 2193.58986788778 141.020537170454 297.491624220881 0.176588625423257 6632500 671.349097849826 -2103.11821280591 1999.16297379126 -103.955239014644 166.044768131366 0.177682280320639 6633000 692.23778185336 -2113.20537689331 2061.36590780107 -51.8394690922451 184.840050815859 0.17809264972138 6633500 683.75786696643 -2071.77165186835 2036.11416929848 -35.6574825698742 106.515989765725 0.175678459289443 6634000 685.117036743601 -2024.93486375309 2040.16154480299 15.2266810499068 45.0828806835638 0.17365598468217 6634500 696.061792567951 -2052.87343033921 2072.75315872086 19.879728381643 275.128942997636 0.174248568350646 6635000 670.642608410139 -1956.2360338678 1997.05916888005 40.8231350122464 223.08547461892 0.175039530056629 6635500 711.961603302288 -1997.7355618736 2120.10008003524 122.364518161632 39.1244858166451 0.174932063646231 6636000 719.210547661489 -2019.9207272893 2141.68619850684 121.765471217532 228.991660947482 0.178306043764996 6636500 703.539584517579 -2103.36319300029 2095.02074623872 -8.34244676156777 -3.51016489846405 0.182490556662744 6637000 689.8195923423 -2050.12536258918 2054.16495236729 4.0395897781068 204.992643186981 0.189025345169684 6637500 730.762658725744 -2196.09107242854 2176.08641261712 -20.00465981142 67.8479311776493 0.197798491667073 6638000 701.705453329247 -2157.46484868727 2089.5590167562 -67.9058319310661 207.249676244174 0.205427042574789 6638500 716.673338490639 -2221.32495890877 2134.13082285001 -87.1941360587634 168.747536788978 0.209030164466248 6639000 726.209073126039 -2263.16960468507 2162.52661227171 -100.642992413364 268.865891122955 0.211578618031737 6639500 707.079196708754 -2229.11610090022 2105.56110691969 -123.554993980539 348.229892438142 0.21357418091023 SHAKE stats (type/ave/delta/count) on step 6640000 Bond: 1 0.957193 7.49433e-08 1000 Angle: 1 104.52 5.61046e-06 500 6640000 728.322692053304 -2290.95741442787 2168.82060851543 -122.136805912438 181.038922340042 0.215744619387975 6640500 739.044918296445 -2251.31812306248 2200.74956733961 -50.568555722863 159.330689934041 0.217360500034475 6641000 723.31899867904 -2219.32376788571 2153.9204640778 -65.4033038079115 151.16550451587 0.217410904141937 6641500 749.042601349874 -2185.70803178265 2230.52096026787 44.8129284852112 99.9887403015331 0.217523680663639 6642000 700.892731173858 -2230.22547340079 2087.13886895793 -143.086604442859 95.7719927433747 0.214961362948109 6642500 689.501703858751 -2169.51804922113 2053.21833474593 -116.299714475196 60.9049705616907 0.209044857683837 6643000 708.053122538832 -2251.33099371101 2108.46129173403 -142.869701976977 69.86866487738 0.20635233921427 6643500 707.661417751746 -2137.40743565375 2107.29486176562 -30.1125738881237 -77.6093994962123 0.205619390074604 6644000 751.381207090862 -2163.41773379932 2237.4849288241 74.067195024772 233.514186726896 0.207361513278479 6644500 704.358686339216 -2139.30904446472 2097.45989159369 -41.8491528710365 252.341456993037 0.205003710163593 6645000 690.177686047849 -2054.77749148364 2055.23129427432 0.453802790676036 162.406721443797 0.194574022374748 6645500 695.16768865711 -2105.12008772386 2070.0906699516 -35.0294177722576 339.800917123255 0.188243672651453 6646000 695.13482942978 -2063.5327602255 2069.99282078365 6.46006055815587 116.645082243653 0.184902031647527 6646500 694.60714082533 -2062.50868432246 2068.42145422774 5.91276990527922 131.098786739794 0.184269049677397 6647000 679.218363575107 -2052.40103349256 2022.59630336494 -29.804730127611 53.65344919481 0.184506559246321 6647500 698.172136436844 -2099.30983676283 2079.0374024 -20.2724343628383 217.616915149951 0.186604494700446 6648000 697.154142471762 -2123.20488262714 2076.00599020468 -47.1988924224597 53.4609900030537 0.18724680620387 6648500 703.10118856484 -2177.69108256073 2093.71527795198 -83.9758046087463 139.515975350373 0.191095645374793 6649000 696.290640090725 -2228.45379093377 2073.43462756566 -155.019163368104 77.8568392521226 0.196390264623021 6649500 705.758666769423 -2114.85382630403 2101.62879425412 -13.2250320499152 61.2440606784924 0.201825966814655 SHAKE stats (type/ave/delta/count) on step 6650000 Bond: 1 0.957183 4.88982e-07 1000 Angle: 1 104.52 5.10881e-05 500 6650000 676.497812374849 -2175.98316341986 2014.49496645203 -161.488196967822 374.9808268722 0.206784732211058 6650500 695.948447558793 -2262.20433977532 2072.41563663838 -189.788703136932 -13.9962774109299 0.211300640068037 6651000 682.836955683076 -2248.29515493915 2033.37185275151 -214.923302187644 130.68175796361 0.215457013904141 6651500 693.687804906123 -2261.5581929809 2065.68382884618 -195.874364134713 176.141707548323 0.220459781644609 6652000 694.329469260655 -2316.35845911453 2067.59459572334 -248.763863391183 70.1608287427601 0.22495523223465 6652500 705.080845905143 -2385.75061961795 2099.61035946501 -286.140260152938 111.510100859079 0.227537675118416 6653000 703.242065953037 -2345.80488813373 2094.1347867578 -251.670101375932 148.88516710179 0.230895487292403 6653500 637.290038975515 -2451.77261788888 1897.74091239016 -554.031705498715 -144.865065380057 0.233814737534279 6654000 683.835964472984 -2439.19777900705 2036.34673033706 -402.851048669992 277.714219820593 0.238947354757901 6654500 680.873519773349 -2390.67838478008 2027.52507588875 -363.153308891329 217.704041702106 0.242125674644697 6655000 701.222105654651 -2387.12317293255 2088.11968991773 -299.003483014823 41.8945446680621 0.242550458432416 6655500 740.145275782871 -2337.92196298006 2204.02624403709 -133.895718942975 201.862857755447 0.243399140453042 6656000 733.308989366623 -2261.84042383737 2183.66895045411 -78.171473383255 185.077951268876 0.245474306513717 6656500 685.17558548551 -2409.151240862 2040.33589295861 -368.815347903392 142.468818115962 0.243166027918622 6657000 703.656195977004 -2335.46066216099 2095.36799525231 -240.092666908682 -39.2348254284969 0.242789436363549 6657500 681.717286384406 -2229.66950249852 2030.03766877485 -199.631833723665 118.402242626289 0.24422421343988 6658000 725.521869901108 -2311.4866569873 2160.48023841472 -151.006418572579 140.858126548557 0.245239810554709 6658500 705.184776214662 -2331.09074717452 2099.91984617962 -231.170900994906 160.840414386571 0.241779143443625 6659000 712.06849822466 -2278.7493969981 2120.41839486068 -158.331002137423 197.892087870862 0.231214757308348 6659500 694.396504263786 -2186.04202849607 2067.79421451577 -118.247813980304 200.547273599239 0.222907881319113 SHAKE stats (type/ave/delta/count) on step 6660000 Bond: 1 0.957212 3.5745e-07 1000 Angle: 1 104.52 4.24221e-05 500 6660000 694.216382630071 -2326.89163457341 2067.25784304814 -259.633791525268 273.152969829308 0.220050651898301 6660500 677.74247353244 -2308.30711141122 2018.20135484094 -290.105756570285 11.1645106778484 0.21764803828519 6661000 676.163590678476 -2350.99783752066 2013.49971131195 -337.498126208705 117.018453407194 0.217469955246703 6661500 676.822605349238 -2319.12440726556 2015.4621444681 -303.662262797462 169.054513784956 0.214613993568087 6662000 696.485238107594 -2379.56846941266 2074.01410723033 -305.554362182331 397.739665977153 0.213466103817582 6662500 694.371522249048 -2311.53749515113 2067.71982234181 -243.817672809319 101.589958946915 0.211683069363834 6663000 703.552909604226 -2331.88794806528 2095.06042607136 -236.827521993921 27.0303768128689 0.20972407762313 6663500 697.335830208507 -2326.17870242296 2076.5470252597 -249.631677163255 180.95107809728 0.208334329553416 6664000 729.977448196231 -2229.11435982947 2173.74818974282 -55.3661700866496 -31.2296892663197 0.206158023355688 6664500 725.626923346349 -2335.0404160357 2160.79306963572 -174.247346399984 69.4749700051175 0.206489208338752 6665000 734.596199996241 -2347.6135504185 2187.50204390496 -160.111506513536 149.419156743479 0.205767860775096 6665500 704.416728859881 -2286.05950110584 2097.63273230888 -188.426768796955 97.6969624719687 0.201785176101903 6666000 699.051730508247 -2273.27841282138 2081.65668334511 -191.621729476276 118.113080327611 0.195703464426878 6666500 731.720391122192 -2343.1184643425 2178.93837615131 -164.180088191187 123.037608697851 0.186920862657212 6667000 707.199793530969 -2200.00717239737 2105.92022366312 -94.0869487342452 100.478793942069 0.181058475023486 6667500 705.036966422459 -2155.51103698348 2099.47969385844 -56.0313431250356 42.0272836101211 0.179264662482884 6668000 692.65780426293 -2181.73498300924 2062.61666281372 -119.11832019552 182.831852244378 0.182180672232944 6668500 694.624645607817 -2207.52860189706 2068.47358048086 -139.055021416194 -7.80041074476606 0.183942839846973 6669000 672.965366504692 -2183.76799439972 2003.97594585134 -179.792048548381 142.63730295366 0.183700110640445 6669500 699.333930363123 -2111.4795006379 2082.49702632447 -28.9824743134332 80.4545047749832 0.178685861516507 SHAKE stats (type/ave/delta/count) on step 6670000 Bond: 1 0.957202 9.83816e-08 1000 Angle: 1 104.52 7.37303e-06 500 6670000 686.747576304672 -2061.42347515997 2045.01701318485 -16.4064619751255 119.741246147304 0.174533465664891 6670500 685.001575324077 -2122.21057116615 2039.81772041185 -82.3928507543005 175.224324489867 0.173788727475871 6671000 688.442013614309 -2152.3545476623 2050.06275815075 -102.291789511559 307.60884210059 0.17383909250032 6671500 695.632079063332 -2163.86797335732 2071.473545282 -92.3944280753212 190.879222132646 0.175530658398246 6672000 695.902876239907 -2185.46463014482 2072.2799330325 -113.184697112314 146.624709291528 0.176330167167985 6672500 675.626243365268 -2122.97328777012 2011.89958277067 -111.073704999455 161.238981320308 0.178498396369513 6673000 682.628535918934 -2198.72610997494 2032.75121428366 -165.974895691285 -45.0170256192375 0.181041553989979 6673500 702.60747576768 -2237.2944669266 2092.24508554846 -145.04938137814 -10.9848604819233 0.18595556131143 6674000 685.6138056636 -2305.33982725457 2041.64083781847 -263.69898943611 113.172773639993 0.192849885521436 6674500 692.913680398479 -2253.45929678791 2063.37861825196 -190.080678535947 45.7118325804188 0.198688669015096 6675000 677.614662724488 -2316.48005697603 2017.82075607984 -298.659300896198 128.074929316014 0.204816398938624 6675500 722.833020152795 -2266.06045277583 2152.47330301236 -113.587149763474 293.353279701797 0.206931064965735 6676000 712.092304266984 -2198.46293158375 2120.4892851896 -77.9736463941535 223.849353022355 0.205999721883338 6676500 732.93296218394 -2191.04627688524 2182.54920571451 -8.49707117073967 71.586876195288 0.202130622499362 6677000 731.181660207277 -2141.23858081205 2177.33412748042 36.0955466683631 224.44552670312 0.200995555851585 6677500 750.184317629377 -2160.16251352956 2233.9207963887 73.7582828591339 410.014280950198 0.200509376463275 6678000 698.979217652275 -2255.74810037087 2081.44075244232 -174.307347928554 -69.9510090717854 0.200070238727386 6678500 699.714298313008 -2269.01406078508 2083.62969712757 -185.384363657504 258.049264795779 0.206884287354333 6679000 721.706945307837 -2244.60468441698 2149.12004441267 -95.4846400043048 174.38276936111 0.212489169012019 6679500 664.224111395619 -2388.86439058946 1977.94598079368 -410.918409795783 201.953611541137 0.216369401499051 SHAKE stats (type/ave/delta/count) on step 6680000 Bond: 1 0.957202 1.20593e-07 1000 Angle: 1 104.52 1.35235e-05 500 6680000 717.744875862643 -2359.44569756134 2137.32167816806 -222.124019393274 4.31459290427056 0.216030369121772 6680500 743.755650746251 -2427.55296905575 2214.77732417023 -212.775644885518 119.539050019995 0.218616367526628 6681000 742.880300864268 -2307.35077183665 2212.17068169647 -95.1800901401762 473.226622243614 0.224537356406345 6681500 718.453241124647 -2415.45104913934 2139.43106895782 -276.019980181522 402.69575284426 0.230424371644983 6682000 747.544931178185 -2463.38228538959 2226.06115423881 -237.32113115078 205.170982845258 0.238400419841293 6682500 725.516986864156 -2458.91775274317 2160.4656975645 -298.452055178672 288.383688690195 0.247830245842987 6683000 701.289717726959 -2584.40173900789 2088.32102712362 -496.080711884268 247.976094132525 0.254809999077683 6683500 701.341432315754 -2587.74864271003 2088.47502433827 -499.273618371765 71.3370187223971 0.257060278548064 6684000 682.931817875414 -2618.64351636051 2033.65433616162 -584.98918019889 236.557976706987 0.257793123069367 6684500 675.253269037903 -2581.36290958808 2010.78892891289 -570.573980675192 118.16796883668 0.257643267841158 6685000 700.720565715069 -2664.25625236808 2086.62618962064 -577.630062747437 149.480567335183 0.258650484360279 6685500 695.858725556014 -2627.28001116937 2072.14845983504 -555.131551334324 75.2917642742203 0.258875310725783 6686000 738.866525664001 -2538.49292649499 2200.21834454253 -338.27458195246 112.055063522247 0.261378700966012 6686500 691.496885108636 -2581.84846168697 2059.15964381084 -522.688817876127 81.8106965135916 0.267173157953951 6687000 707.523589169532 -2644.02581323551 2106.8844317834 -537.141381452104 -2.84829088678819 0.275553436895211 6687500 673.136634849106 -2598.95139711652 2004.48595373521 -594.465443381307 263.916034113428 0.285473881356667 6688000 683.112129592529 -2639.38779009852 2034.19127366515 -605.196516433372 -243.232934979449 0.288322294101505 6688500 719.772901791912 -2602.43918249736 2143.36079307962 -459.078389417741 60.4231869683111 0.290665431176936 6689000 712.566248460513 -2547.45567657117 2121.90061006719 -425.555066503975 406.549726654331 0.291021565691463 6689500 690.677302835916 -2624.53247673463 2056.71906775459 -567.813408980039 -53.1028305711436 0.287698140072931 SHAKE stats (type/ave/delta/count) on step 6690000 Bond: 1 0.957189 2.85011e-07 1000 Angle: 1 104.52 3.32824e-05 500 6690000 701.805411369735 -2641.91903058802 2089.85667473194 -552.062355856083 112.998153593376 0.288579660931038 6690500 683.090700205238 -2667.54682004487 2034.12746060908 -633.419359435789 36.4445650309387 0.297716354223206 6691000 694.69757153227 -2731.37983356859 2068.69074143105 -662.689092137542 89.5518226180502 0.31493188498104 6691500 718.290546433155 -2785.703922495 2138.94659194831 -646.757330546688 149.169408845196 0.327386285185747 6692000 724.231945360454 -2985.06435972435 2156.63906340023 -828.425296324116 397.888572870722 0.33651411452983 6692500 707.406136756935 -2804.72874645492 2106.53467855487 -698.194067900054 -47.9785937168947 0.33623522525026 6693000 665.028597844589 -2771.29437081839 1980.34160406457 -790.952766753821 389.677165533886 0.336306180385797 6693500 705.610105682116 -2736.55698210429 2101.18640470442 -635.370577399872 285.377736465267 0.332535663414719 6694000 719.212724521508 -2701.90253951163 2141.69268082425 -560.209858687382 347.084292623159 0.335112644878638 6694500 710.973974154044 -2776.43742570822 2117.15908907937 -659.278336628849 58.9160006237737 0.345866221181819 6695000 716.151830067766 -2806.65941488125 2132.5778598195 -674.081555061755 328.056908103002 0.36320730031966 6695500 698.018114969769 -2837.939746424 2078.57875277176 -759.360993652243 208.818221128484 0.370354781031009 6696000 670.110874392264 -2949.28631627463 1995.47575577374 -953.810560500885 134.178456998457 0.374361740029109 6696500 744.242519190523 -2776.81377053294 2216.22713525959 -560.586635273353 521.241831620851 0.371628239679451 6697000 727.392799348205 -2901.24479912405 2166.05154682817 -735.193252295879 347.370328780179 0.369896339165171 6697500 706.64680593949 -2948.01110348966 2104.27352104389 -843.737582445774 228.317739450294 0.372477622895111 6698000 688.333054900604 -3065.8866474385 2049.73829770713 -1016.14834973137 592.004243526381 0.379363762642883 6698500 668.87222731655 -3017.13672986854 1991.7872762937 -1025.34945357484 183.17283315637 0.377249398088228 6699000 712.223877941728 -2947.45590431803 2120.88108912546 -826.574815192571 143.090648772909 0.363221025513394 6699500 706.187317048712 -2823.81897751573 2102.9052415895 -720.913735926234 -126.451109078435 0.341888310760129 SHAKE stats (type/ave/delta/count) on step 6700000 Bond: 1 0.957189 2.12284e-07 1000 Angle: 1 104.52 2.35305e-05 500 6700000 707.47426901878 -2866.63747488491 2106.73756479637 -759.899910088537 107.88518145093 0.343479843051335 6700000 707.47427 -2866.6375 2106.7376 -759.89991 107.88518 0.34347984 15.276143 14.736027 15.204966 6700500 708.292498617585 -2882.18700810422 2109.17411282069 -773.012895283533 -98.2500415310794 0.347248742206106 6701000 688.594507933723 -2784.98321241225 2050.51686019402 -734.466352218233 410.84051621177 0.35005440793807 6701500 677.150525239252 -2753.0166433884 2016.43863390495 -736.578009483454 148.408717485188 0.349115085163994 6702000 696.848547632906 -2752.83535660262 2075.09598095796 -677.739375644662 341.052448954876 0.354453288331033 6702500 716.352518324248 -2945.19255443547 2133.17547517776 -812.01707925771 374.927832530306 0.361413427904703 6703000 711.997188027492 -2780.8314235248 2120.20604527044 -660.625378254361 -176.633560840443 0.358186029338595 6703500 713.555221004963 -2779.86703772713 2124.84560142756 -655.021436299563 -45.4801352006735 0.355679848954133 6704000 699.895744028389 -2718.68134645163 2084.1700114843 -634.511334967335 420.068783088592 0.360665028890622 6704500 719.615121303422 -2844.95367836975 2142.8909497275 -702.062728642251 333.939807971882 0.368757330311489 6705000 719.247583610438 -2869.09169441178 2141.79648523854 -727.295209173234 129.003076142818 0.376557864358293 6705500 718.877483013167 -2882.9711180036 2140.69438885827 -742.276729145336 407.882205192639 0.388565801743754 6706000 693.85219515098 -2961.46595607589 2066.17335492408 -895.292601151806 675.986183276728 0.404780245065463 6706500 676.346157869115 -2967.66603834875 2014.04336523049 -953.622673118265 137.709003725114 0.410243380112426 6707000 701.776919489848 -2972.54484302847 2089.77183077891 -882.773012249568 178.244136702912 0.415471215560732 6707500 722.663095929098 -3063.67158815875 2151.96729769046 -911.704290468291 249.870247276718 0.426728361143908 6708000 697.895804949769 -3044.79018614163 2078.21453441786 -966.575651723769 -63.0698463056602 0.429581247299104 6708500 709.582572706789 -3089.86068755981 2113.01573316522 -976.844954394589 -172.194164727606 0.428737941150107 6709000 711.983576873477 -3206.27648884823 2120.16551357803 -1086.1109752702 -246.334675618204 0.42982451524236 6709500 702.314522610046 -3173.39549166998 2091.37272106972 -1082.02277060026 237.685407360552 0.430503229000195 SHAKE stats (type/ave/delta/count) on step 6710000 Bond: 1 0.957231 3.04442e-07 1000 Angle: 1 104.52 2.99476e-05 500 6710000 713.81401759288 -3091.75971924634 2125.61625347426 -966.143465772081 -266.185689458087 0.418165947440154 6710500 685.784919299204 -3121.75473485368 2042.15038500592 -1079.60434984775 1.91092027515994 0.404482775068524 6711000 692.406042187621 -3047.27683108942 2061.86695834435 -985.409872745067 377.843906214976 0.386632880308676 6711500 714.701231231807 -2970.37215306086 2128.25822419034 -842.11392887052 -28.8892009009938 0.371166030965796 6712000 707.780699008036 -2972.132944027 2107.65006097838 -864.482883048619 294.251221072663 0.364151031760966 6712500 708.401127585732 -2904.55800337855 2109.49759133834 -795.060412040209 97.31412164828 0.353558008691566 6713000 705.312965118806 -2901.03778863502 2100.30157084661 -800.736217788405 -34.5211081841872 0.351178088214214 6713500 684.902487028918 -2917.37008940052 2039.52265238919 -877.847437011335 257.916177635385 0.361216513006813 6714000 730.405601759128 -2809.64545175752 2175.02315794161 -634.622293815911 -54.2800116772352 0.363259402957569 6714500 725.294089039334 -2830.20661162615 2159.80194590423 -670.404665721922 114.831858870662 0.364550326142907 6715000 730.130544539218 -2806.50039771145 2174.2040845095 -632.296313201946 395.53384733828 0.365856897345283 6715500 748.048508459633 -2840.95082810774 2227.56072139208 -613.390106715663 424.729800726781 0.36957585149019 6716000 735.495712130775 -2825.44156060922 2190.18063744087 -635.260923168354 140.596256052726 0.369020272006914 6716500 707.842957851716 -2739.41077117245 2107.83545718354 -631.575313988914 202.975349349634 0.364584570830747 6717000 707.353697979334 -2820.19049338508 2106.37852482962 -713.811968555461 -204.79731326277 0.35457949007861 6717500 716.341042237807 -2618.60842705151 2133.141301352 -485.467125699513 310.381660372742 0.343400046808749 6718000 715.904090462409 -2615.63634681991 2131.84013357877 -483.796213241141 124.039893077841 0.335851618065872 6718500 680.38820262983 -2737.28364742061 2026.07988430813 -711.203763112479 325.914855128094 0.330422048265937 6719000 663.413908121942 -2733.76319215634 1975.53333379502 -758.229858361317 151.379393775326 0.32262011422576 6719500 714.327781964908 -2651.83159766383 2127.14615604373 -524.685441620104 434.249152565082 0.313733723207446 SHAKE stats (type/ave/delta/count) on step 6720000 Bond: 1 0.957206 2.54247e-07 1000 Angle: 1 104.52 2.9185e-05 500 6720000 705.774845318375 -2655.91610887562 2101.67697121025 -554.239137665376 329.841012562674 0.308790836187189 6720500 689.019111277977 -2754.10846661423 2051.78125644792 -702.327210166304 -8.17556316410406 0.309000912561827 6721000 702.219355782691 -2724.36508154266 2091.08933050855 -633.27575103411 -43.864590095996 0.307351275001772 6721500 677.902097709421 -2580.0806936105 2018.67668838255 -561.404005227946 256.915954547157 0.300015167284754 6722000 685.188527182379 -2626.24267975126 2040.37443112196 -585.868248629295 95.7479628343659 0.293647642235683 6722500 714.957732444472 -2581.41004873814 2129.0220410015 -452.38800773664 -6.10553500554853 0.29104895196271 6723000 709.059242293463 -2688.38570571392 2111.45734455826 -576.928361155653 236.73627903121 0.291840051067772 6723500 724.908323460254 -2616.27767521831 2158.65320188308 -457.62447333523 322.173650384081 0.290580111599537 6724000 720.666145040632 -2577.96395639864 2146.02071894404 -431.943237454602 334.166828220179 0.285830349982702 6724500 697.231831024397 -2544.13715468073 2076.23733344833 -467.899821232408 78.6473819390056 0.279578533255051 6725000 715.092738450106 -2444.19100404837 2129.42406583264 -314.766938215727 -202.364780811116 0.273607808187573 6725500 679.204554633249 -2492.0243039706 2022.5551826941 -469.469121276492 -68.410261839792 0.267481226851348 6726000 736.237263106627 -2421.09573050099 2192.38884961968 -228.706880881312 478.847804669987 0.26637493800159 6726500 712.693704518056 -2346.10611753471 2122.28015244215 -223.825965092555 215.383764020155 0.262708415110306 6727000 682.796777327916 -2399.25508306732 2033.2522084707 -366.002874596624 402.956156748661 0.255086754311866 6727500 711.379087238084 -2227.87626185719 2118.36544666651 -109.510815190678 396.816745445362 0.242035306381061 6728000 731.623079730547 -2328.40552221504 2178.64859944389 -149.75692277115 349.216091567692 0.236896418895834 6728500 724.418459596243 -2251.46437050342 2157.19447094523 -94.2698995581864 269.930105577051 0.2327068920731 6729000 702.355935953758 -2162.26310014076 2091.49604293555 -70.7670572052084 458.82343264254 0.226413204394518 6729500 699.893363674497 -2142.70257822728 2084.16292319688 -58.5396550304058 47.6575955883875 0.223036415462697 SHAKE stats (type/ave/delta/count) on step 6730000 Bond: 1 0.957198 5.16818e-07 1000 Angle: 1 104.52 3.35912e-05 500 6730000 714.862108315789 -2246.16845478224 2128.73728867506 -117.431166107184 329.117358681298 0.224111844858433 6730500 720.29388103596 -2323.68501511673 2144.91218030595 -178.772834810782 214.021648261405 0.224882356359451 6731000 719.442837092002 -2382.94551262384 2142.37791676515 -240.567595858691 302.57059629472 0.228383503471594 6731500 732.438229282696 -2428.25251499481 2181.07597561521 -247.176539379598 185.789473659326 0.237022424775629 6732000 688.138009505337 -2481.82970475184 2049.15748582598 -432.672218925858 203.556747079225 0.248780327327131 6732500 674.788991446612 -2420.82701185462 2009.40638952609 -411.420622328529 244.282215599545 0.257164184596603 6733000 700.929944984698 -2446.73168663454 2087.24968533198 -359.482001302565 272.841577283816 0.262005611294647 6733500 715.900855085031 -2507.88317665347 2131.83049917741 -376.052677476058 29.7895496806733 0.262826878781843 6734000 712.806186261609 -2442.06056600131 2122.61510386707 -319.445462134244 -0.223913443669432 0.267469377443185 6734500 694.967861934357 -2578.53821128348 2069.49562009366 -509.042591189821 93.6283212385422 0.278012505012022 6735000 705.698832901304 -2690.31186386856 2101.45061921209 -588.861244656463 -68.3549552077694 0.285031221518775 6735500 711.977940142801 -2725.40104501538 2120.1487283566 -605.252316658778 175.382907632082 0.288147133378256 6736000 692.74484578095 -2710.07404227157 2062.87585759117 -647.198184680403 17.639760117616 0.28899545139805 6736500 660.315032919016 -2624.90818505078 1966.30541260479 -658.602772445988 356.834746898498 0.287135707655738 6737000 706.9723014116 -2523.92518902227 2105.24279097821 -418.682398044065 146.774221012623 0.284776208288911 6737500 713.39590248774 -2561.3108739204 2124.37117808851 -436.939695831894 92.9322380396025 0.287631685007074 6738000 710.223607538186 -2494.05516430818 2114.92462542998 -379.130538878196 570.353706177148 0.293439197714849 6738500 708.336436020791 -2564.6597062907 2109.30495090468 -455.35475538602 -18.1012419529731 0.294502772946621 6739000 676.777129651127 -2615.35460901496 2015.32672560456 -600.027883410402 33.5551484039433 0.300155229522373 6739500 671.68335525092 -2622.85642922125 2000.15833525391 -622.698093967341 337.995493547772 0.309937553451182 SHAKE stats (type/ave/delta/count) on step 6740000 Bond: 1 0.957177 2.44921e-07 1000 Angle: 1 104.52 2.48742e-05 500 6740000 715.899692182486 -2707.09256197574 2131.82703625221 -575.265525723529 149.644573884521 0.322293358825465 6740500 727.925371945961 -2672.32968819718 2167.63745708216 -504.692231115022 -60.8343713861278 0.328665513087272 6741000 730.278227132284 -2751.51669814565 2174.64385805336 -576.872840092288 45.1664323118815 0.332285209349289 6741500 708.855304272263 -2779.43701354263 2110.8500519556 -668.58696158703 272.083865483534 0.340543407538753 6742000 700.9561391543 -2813.64370833335 2087.32768709614 -726.316021237215 229.444389161693 0.34966318911265 6742500 724.197825898313 -2873.53289878713 2156.53746146822 -716.995437318916 84.9540143893757 0.357699142306901 6743000 692.427295774585 -2973.37249917199 2061.93024789706 -911.442251274922 204.603738159058 0.370862501320387 6743500 702.153643601816 -3014.72508700698 2090.89365085492 -923.831436152064 204.769336999149 0.379788261455977 6744000 698.468162690459 -2966.01680440237 2079.9189180338 -886.09788636857 71.2234729723862 0.38048324277021 6744500 708.247150599234 -2894.47604120454 2109.03907416567 -785.436967038875 793.735252238579 0.378329170509467 6745000 695.23671131154 -2913.442362346 2070.29620763018 -843.146154715816 134.420097212493 0.370994394137931 6745500 710.975965548006 -2860.07598199 2117.16501911054 -742.910962879463 635.53727696621 0.368624386099275 6746000 736.463993434217 -2978.03519732806 2193.06401381876 -784.971183509307 -85.4162344473634 0.366191670464372 6746500 696.188370110967 -2941.74054424876 2073.13008502957 -868.610459219189 497.285416109931 0.367980366021167 6747000 701.059403478137 -2931.31775774137 2087.6351906191 -843.682567122274 -132.892563295933 0.354361796385877 6747500 671.099428300899 -2843.5257613283 1998.41950050815 -845.106260820151 -34.5894533475253 0.336096500391053 6748000 697.511995257341 -2641.10983841713 2077.07161469317 -564.03822372396 174.679664976024 0.317550456430835 6748500 731.265165965361 -2752.86543293537 2177.58279336854 -575.282639566834 245.754189277159 0.310125666628971 6749000 712.011887647658 -2681.45600348232 2120.24981822919 -561.206185253131 562.115980676562 0.30620346102463 6749500 718.482874380796 -2563.26351624457 2139.51931173446 -423.744204510117 124.193830713787 0.297092409144985 SHAKE stats (type/ave/delta/count) on step 6750000 Bond: 1 0.957223 2.44104e-07 1000 Angle: 1 104.52 2.59273e-05 500 6750000 728.746727122559 -2635.43259048295 2170.08331254342 -465.349277939527 340.655661849057 0.290428572556316 6750500 737.644761447903 -2599.76864046286 2196.58013933551 -403.188501127353 293.814243558353 0.28627852055684 6751000 681.465536348435 -2619.02015284373 2029.28800015658 -589.732152687154 198.201860355162 0.284513051167646 6751500 718.631715174236 -2555.9852995086 2139.96253420126 -416.022765307344 165.566116438297 0.284113829879335 6752000 694.93347807456 -2590.20152757706 2069.39323083058 -520.808296746485 360.92967380335 0.286131481874504 6752500 698.14804145725 -2622.62236445075 2078.96565166522 -543.656712785524 221.870859480249 0.284225360767733 6753000 696.027887528588 -2501.56842526021 2072.65219530326 -428.916229956949 193.286991190175 0.274568909647759 6753500 731.250186018698 -2469.43993295127 2177.53818564536 -291.901747305912 203.318642368449 0.261318635133545 6754000 721.988922441157 -2436.32715339433 2149.95972416527 -286.367429229062 232.522587473472 0.255743260408371 6754500 725.883276335783 -2425.61033273836 2161.5564450634 -264.053887674962 157.592327473574 0.256683792267469 6755000 703.070630027866 -2487.31656272517 2093.62427984705 -393.692282878119 261.599589287569 0.2581379507286 6755500 728.532108880584 -2556.86522072965 2169.44421606704 -387.421004662607 324.954141805339 0.258290549043262 6756000 705.88853654492 -2511.35085895884 2102.01552426898 -409.335334689861 64.3604970448164 0.256608162989057 6756500 700.70307394649 -2574.39584263671 2086.5741021207 -487.821740516005 100.997752809612 0.258547884725266 6757000 680.728695763597 -2486.09611034784 2027.09381471787 -459.002295629975 -43.4866180580985 0.259914833366776 6757500 676.340353328235 -2560.83616653769 2014.02608029893 -546.810086238761 45.1833194867668 0.263879279977779 6758000 689.394490311949 -2608.06759284858 2052.89907111135 -555.168521737231 131.472875623795 0.267763411982086 6758500 707.780954679201 -2571.73942333434 2107.65082232345 -464.088601010886 222.971035788134 0.268906304447401 6759000 704.394155366839 -2586.19454053984 2097.56551230126 -488.629028238588 373.926755238864 0.27390941265107 6759500 738.921986276203 -2688.02038815825 2200.38349677521 -487.63689138304 268.905678374743 0.280801540822089 SHAKE stats (type/ave/delta/count) on step 6760000 Bond: 1 0.95718 1.44162e-07 1000 Angle: 1 104.52 1.00471e-05 500 6760000 709.05073592976 -2579.46203982547 2111.43201405971 -468.030025765765 104.701671210012 0.286864228328321 6760500 730.848383406622 -2648.54444023877 2176.34168607843 -472.202754160339 156.95792070924 0.295195816358083 6761000 753.805746165918 -2652.33723892154 2244.7047921752 -407.632446746346 621.860649719851 0.303970381499956 6761500 714.74821372242 -2838.66141563479 2128.39813002465 -710.263285610133 173.084421241773 0.307363240426318 6762000 679.152929444229 -2859.53870169661 2022.40145169672 -837.137249999889 139.749741098262 0.314917448090248 6762500 732.285633649696 -2797.44794126946 2180.62157187738 -616.826369392078 -58.4957296946612 0.324687273514105 6763000 709.676390733542 -2802.75309315605 2113.29510722852 -689.457985927531 159.309790889527 0.345602019471241 6763500 721.215159974179 -2888.46004222658 2147.65559166633 -740.804450560252 234.82388874982 0.356350828527331 6764000 694.23109339766 -3022.61297201068 2067.30164920201 -955.311322808674 301.398418335133 0.363493968716307 6764500 663.20031289657 -2993.4824371818 1974.8972836874 -1018.58515349441 245.525552641578 0.361360846599355 6765000 704.707135373612 -2803.87372010165 2098.49751331695 -705.376206784703 868.547639227023 0.352569355030308 6765500 734.386553905546 -2750.24403467644 2186.87775364605 -563.36628103039 336.511432658404 0.340196150977677 6766000 712.545068791311 -2664.44333797796 2121.83754062895 -542.60579734901 -136.585675290772 0.332903090981207 6766500 700.469728665705 -2716.20240954521 2085.87923972058 -630.32316982463 123.193512569176 0.336168528148261 6767000 711.776550277368 -2717.57624935747 2119.54902372669 -598.027225630785 306.928791775355 0.340222495677487 6767500 693.015562377245 -2729.37291690251 2063.68200538735 -665.690911515158 98.0684248479465 0.346896067550789 6768000 695.967107582467 -2725.05778073518 2072.4712030025 -652.586577732682 14.6484613878876 0.352197285227441 6768500 695.050127655873 -2827.66428423583 2069.74059336464 -757.92369087119 517.073592047352 0.358991695402898 6769000 671.838359938094 -2773.00813709918 2000.61991274371 -772.388224355468 296.285282556607 0.360110828400431 6769500 730.090345916052 -2960.82978591484 2174.08437987403 -786.745406040808 213.243254184236 0.368909921411307 SHAKE stats (type/ave/delta/count) on step 6770000 Bond: 1 0.957211 1.66511e-07 1000 Angle: 1 104.52 1.70986e-05 500 6770000 733.801431521954 -3101.41683105699 2185.13535910324 -916.281471953746 98.0937761480465 0.370459919587743 6770500 693.61227806233 -2997.27154121336 2065.45892280234 -931.812618411027 -189.708983281561 0.362167091273221 6771000 746.552243487084 -2846.59741856215 2223.10509980611 -623.492318756035 240.264748558144 0.360050009548495 6771500 731.717350631996 -2832.38172738814 2178.92932209071 -653.452405297431 -29.2084755793205 0.352658385506831 6772000 724.343583081264 -2797.46250501445 2156.97150146954 -640.491003544914 500.962126632122 0.351839283095646 6772500 669.524095731688 -2732.9006050322 1993.7284291209 -739.172175911296 -421.559244102213 0.349717345367824 6773000 695.07846786648 -2827.14354459288 2069.82498567245 -757.31855892043 167.937094193726 0.352313322275018 6773500 696.603846214671 -2789.34540835767 2074.36730191968 -714.978106437984 83.5870222884003 0.355729245156315 6774000 702.932922054616 -2755.39661107054 2093.21420901773 -662.182402052816 283.048285637972 0.359344370109213 6774500 692.937143085155 -2721.38546290177 2063.44848612639 -657.936976775381 268.708335771249 0.363602395189898 6775000 695.456649070725 -2862.03403344476 2070.95114472045 -791.08288872431 -60.1915724501362 0.375403016404137 6775500 718.848347287225 -3005.00630652358 2140.60762764163 -864.398678881952 308.317809553721 0.390186475904818 6776000 718.943964876622 -2959.57261292722 2140.89236049519 -818.680252432033 168.455143882409 0.395170177360027 6776500 726.770687558538 -2942.85760217216 2164.19900415038 -778.658598021779 587.396934750879 0.405556156388022 6777000 714.368124283483 -3005.14918414375 2127.26628857959 -877.882895564156 859.016296443817 0.410744560807308 6777500 719.476934748876 -3050.03571474634 2142.4794537648 -907.556260981534 275.228177953257 0.411189757270294 6778000 721.771271073077 -3067.61614615727 2149.31159555729 -918.304550599985 257.312416026491 0.408396950336163 6778500 714.106909066687 -3153.72849419029 2126.4884342691 -1027.24005992119 199.562241846003 0.404195267470124 6779000 741.538746454518 -2996.49230203562 2208.17576174813 -788.316540287489 663.531571938083 0.399284539161835 6779500 689.057974076807 -2842.5459007506 2051.89698322662 -790.648917523975 325.081928463479 0.392347136572526 SHAKE stats (type/ave/delta/count) on step 6780000 Bond: 1 0.957197 2.49702e-07 1000 Angle: 1 104.52 1.9711e-05 500 6780000 692.203197667048 -2883.60308494777 2061.26292199983 -822.340162947943 375.925075554149 0.390997046390898 6780500 666.389787350233 -2913.49616688919 1984.39499397559 -929.101172913606 -97.2431900659916 0.390178028691633 6781000 672.214350198005 -2906.93629714184 2001.73954753361 -905.196749608238 57.0714058002806 0.394015698752062 6781500 714.48044767304 -3027.42565734975 2127.60076845335 -899.824888896403 229.006138060896 0.406952222541191 6782000 671.381943054931 -3062.88486633532 1999.26078120342 -1063.6240851319 80.2425134057496 0.41225320021494 6782500 699.284142691653 -2969.39887734991 2082.34876714057 -887.050110209343 124.63116374132 0.407129186508778 6783000 712.674839471327 -2909.92827399266 2122.22397555439 -787.704298438268 -2.57476522259719 0.404977036451516 6783500 718.101767375533 -3028.23645614209 2138.38444015063 -889.852015991456 76.3969352769654 0.403809393027079 6784000 723.197125265348 -3102.39236619211 2153.55754586294 -948.834820329178 609.870221989092 0.405400855885097 6784500 716.729177604716 -2968.84329072312 2134.29710219664 -834.546188526479 -13.8104092467757 0.398177554871689 6785000 720.23905516928 -3032.87695015255 2144.74891823704 -888.128031915503 430.298183310744 0.407477188084569 6785500 723.991264340712 -3044.56383139073 2155.92235642214 -888.641474968591 427.3100731509 0.416342149518702 6786000 717.292849726841 -3076.31263170805 2135.97562152365 -940.337010184405 60.6138516744061 0.412949895550173 6786500 695.857077342306 -2842.65945365639 2072.14355173607 -770.515901920327 408.820268693666 0.399622174529619 6787000 725.699588659908 -2967.24755359106 2161.00945453116 -806.238099059895 421.674073995001 0.388003515822907 6787500 719.68194658877 -2915.61523290412 2143.08994401617 -772.525288887947 201.937449354309 0.375105341557701 6788000 751.887496198665 -2897.88439677392 2238.99257133318 -658.891825440743 333.306682246655 0.36795706394248 6788500 737.198633734783 -2830.40290472628 2195.25164718663 -635.151257539655 150.371378051357 0.360522512771382 6789000 724.042347236215 -2857.38518379828 2156.07447256203 -701.310711236248 312.54996284726 0.354821647424658 6789500 698.196717064419 -2824.95767227091 2079.11059931153 -745.847072959385 403.192431326555 0.351993888555758 SHAKE stats (type/ave/delta/count) on step 6790000 Bond: 1 0.957199 1.66645e-07 1000 Angle: 1 104.52 1.68565e-05 500 6790000 703.243254923469 -2795.7688848386 2094.13832730872 -701.630557529885 281.914800328225 0.352512258397536 6790500 671.092627694084 -2752.94431896603 1998.39924946232 -754.545069503708 -24.3664448236941 0.349561553035089 6791000 702.155392114213 -2836.38696630729 2090.89885762626 -745.488108681031 -505.267235597352 0.347215414177641 6791500 694.727573741937 -2806.23209854811 2068.78008288826 -737.452015659852 316.498007358483 0.356071816944155 6792000 728.421008533892 -2870.59774355344 2169.11337820609 -701.484365347352 143.386296386625 0.362581819510551 6792500 707.512943217916 -2808.3849664493 2106.85272995739 -701.532236491901 246.83350372594 0.367998278816185 6793000 731.233986389189 -2908.32985952488 2177.48994591493 -730.839913609951 599.98642230937 0.375647411400306 6793500 717.487519148352 -2896.61566051996 2136.55531381915 -760.060346700816 -142.150435501522 0.376228647435852 6794000 702.067187476686 -2845.72004318584 2090.63619927753 -755.083843908311 44.5343588488883 0.380820126957051 6794500 713.142918459969 -2947.11913972958 2123.61783485337 -823.501304876211 -169.621594191191 0.385112976486605 6795000 705.422365118853 -2976.30622917943 2100.6273453656 -875.67888381383 331.083270166039 0.393498296051998 6795500 729.099078979752 -3042.87822395575 2171.13255620652 -871.745667749236 320.257854581589 0.404269547388963 6796000 772.994725991015 -3050.0609795454 2301.84629738318 -748.214682162216 537.948161860632 0.421901933833262 6796500 722.976413783609 -3034.84358370674 2152.90030475902 -881.943278947717 137.49743522302 0.430099363973355 6797000 728.923764213399 -3140.90459169303 2170.61049876908 -970.294092923948 394.60453710158 0.441215849285262 6797500 714.332139614727 -3114.35634535612 2127.15913238078 -987.197212975342 57.1301081371218 0.443531437107343 6798000 703.654918579486 -3181.04765644087 2095.36419138063 -1085.68346506024 -161.745022705046 0.447575565762963 6798500 673.816656560175 -3209.35898263251 2006.51094227024 -1202.84804036227 222.460156106593 0.451392070679095 6799000 707.068365311438 -3189.70013538525 2105.52885286805 -1084.1712825172 73.8226135210609 0.450814867517508 6799500 694.625106582969 -3164.36713222717 2068.47495318615 -1095.89217904102 3.80756819585012 0.451483326143445 SHAKE stats (type/ave/delta/count) on step 6800000 Bond: 1 0.957194 2.2784e-07 1000 Angle: 1 104.52 2.59025e-05 500 6800000 678.121447208744 -3139.77073262248 2019.32987373541 -1120.44085888708 23.7609253967114 0.456147020211285 6800000 678.12145 -3139.7707 2019.3299 -1120.4409 23.760925 0.45614702 15.251227 14.759845 15.186472 6800500 694.511574086587 -3176.45545186407 2068.13687279874 -1108.31857906533 7.97184342210834 0.469821549045643 6801000 681.649851857478 -3182.78841706211 2029.83686026878 -1152.95155679333 -204.424987705067 0.489167117397143 6801500 690.37706289991 -3395.29391729734 2055.82500449415 -1339.46891280319 -196.394183209937 0.499666782952911 6802000 686.823882905772 -3346.2017802959 2045.2442412128 -1300.9575390831 -322.451588242517 0.492292695641321 6802500 685.377623549565 -3287.58979632823 2040.93752781334 -1246.6522685149 336.107568663015 0.488663312716939 6803000 702.449371426222 -3229.3247876328 2091.7742778175 -1137.5505098153 -134.569136970198 0.484904014345609 6803500 689.270626722007 -3126.64205123347 2052.53022649145 -1074.11182474201 147.101281904854 0.484175399435521 6804000 696.778543498135 -3170.0399219693 2074.88752059852 -1095.15240137078 220.912095542265 0.479004624397736 6804500 670.418855095988 -3176.27359610242 1996.39286971863 -1179.88072638379 -126.299875518727 0.469274166342133 6805000 722.482027830807 -3083.07226057525 2151.42810781295 -931.644152762306 672.577737124333 0.461621746639422 6805500 704.431828083023 -3076.564919089 2097.67769521706 -978.887223871947 435.351762009412 0.453455981988461 6806000 721.744136335777 -3055.27040868848 2149.23079294314 -906.039615745348 631.944466975958 0.446358654610324 6806500 693.838041410159 -3001.36264592104 2066.13120750081 -935.231438420226 353.435111571726 0.438665943641112 6807000 658.230503306865 -2964.61549366156 1960.09803937419 -1004.51745428738 -209.319112686061 0.432797842968838 6807500 699.058700896289 -3067.8173216912 2081.67743997043 -986.139881720773 -108.244581304271 0.437675230573496 6808000 723.05690114472 -3037.12214475784 2153.13998237638 -883.982162381459 470.937357127775 0.444873319567634 6808500 703.178121902788 -3057.26356526709 2093.94437229525 -963.319192971846 218.794177179141 0.445663121150309 6809000 711.439828269235 -3095.79908603842 2118.54632308513 -977.252762953289 426.43565364872 0.446809411764704 6809500 731.881420987343 -2988.2136921933 2179.41789559227 -808.795796601033 75.3537913695178 0.441438223293681 SHAKE stats (type/ave/delta/count) on step 6810000 Bond: 1 0.957192 8.32994e-08 1000 Angle: 1 104.52 9.31796e-06 500 6810000 714.229069395011 -3078.59833783652 2126.85220686674 -951.746130969779 35.895327053719 0.440918747336483 6810500 710.501256230622 -3062.96209962404 2115.75141582475 -947.210683799287 742.593828084802 0.446067357683829 6811000 718.302322339094 -3025.07383775995 2138.98165858534 -886.092179174604 353.728584597648 0.440458997969727 6811500 687.048282451562 -3132.82930871862 2045.91246474169 -1086.91684397693 -16.7563022829274 0.428389582157772 6812000 701.965574985052 -2996.90662970172 2090.3336146288 -906.573015072919 145.056435089873 0.413497221168168 6812500 695.312740051905 -2927.24732365324 2070.52260823632 -856.724715416922 271.419864846636 0.39700118218154 6813000 704.174047199779 -2996.95800563302 2096.91006776543 -900.047937867584 745.526736210849 0.387191769154763 6813500 706.460334820798 -2823.57502605529 2103.71824189424 -719.856784161048 664.212279742451 0.37419563604254 6814000 732.316869351232 -2954.11037749302 2180.71458646274 -773.395791030275 427.583095084845 0.369567387112606 6814500 702.335521597115 -2837.8821946733 2091.43525246743 -746.446942205876 426.206270059147 0.362461636031191 6815000 710.910149223944 -2876.94128805074 2116.96902933628 -759.972258714457 417.103131371247 0.358015207857971 6815500 699.127314749466 -2829.47322599758 2081.88176030869 -747.591465688892 152.198841253126 0.351345866146934 6816000 677.313816263322 -2782.40076441666 2016.92488669104 -765.475877725622 -76.8714860649403 0.345615611205281 6816500 689.062082132657 -2725.59257007044 2051.90921631546 -673.683353754984 98.4957692153703 0.343235396524844 6817000 700.809422936307 -2718.41446330612 2086.89079125222 -631.523672053893 44.1682572420131 0.339663380301645 6817500 685.927467619258 -2652.45963990501 2042.57486956148 -609.884770343532 -22.5235537449017 0.334960105170033 6818000 718.562710086172 -2824.35223650574 2139.75704883232 -684.595187673427 67.7484768387902 0.333866971128762 6818500 689.614533561586 -2692.49927806351 2053.55432233417 -638.944955729335 332.723997961143 0.328227859372147 6819000 711.536915786485 -2750.55017367651 2118.83543313284 -631.714740543672 42.9426561217573 0.320941803870439 6819500 714.645043133902 -2588.48384503023 2128.09090562946 -460.392939400771 75.0226559036989 0.312108061494439 SHAKE stats (type/ave/delta/count) on step 6820000 Bond: 1 0.957225 1.28657e-07 1000 Angle: 1 104.52 1.31782e-05 500 6820000 711.539117176153 -2554.71719253824 2118.84198849536 -435.875204042877 369.390483748344 0.300246011151593 6820500 700.260923984166 -2538.11034991707 2085.25745503445 -452.852894882619 190.447791331289 0.295323948111529 6821000 743.482877319269 -2674.91042066685 2213.96505148348 -460.945369183371 397.428566133391 0.29321107898482 6821500 680.589440528063 -2459.38838039502 2026.67913640568 -432.709243989338 270.785925162972 0.285606090390775 6822000 707.583296289701 -2564.37837270989 2107.06222939168 -457.316143318216 229.103478254472 0.280903219637825 6822500 741.365316779491 -2549.9061443824 2207.65931779076 -342.246826591633 280.088286319288 0.278139966350782 6823000 704.796214479699 -2474.69304880916 2098.76277568372 -375.930273125442 -12.1703969087593 0.273477722079032 6823500 724.151517738749 -2475.40398354127 2156.39956367662 -319.004419864653 308.182564084496 0.27209539931745 6824000 725.859279716026 -2493.27576301143 2161.48498722743 -331.790775784 187.626058083152 0.272293926647375 6824500 735.753213812201 -2543.50577709706 2190.94743347716 -352.558343619904 221.994712843058 0.274875958850015 6825000 756.428706952899 -2607.54569044242 2252.51552150191 -355.030168940508 112.39641027384 0.277654362395087 6825500 712.78355267885 -2685.30567594126 2122.54770492252 -562.757971018746 136.686229445876 0.283411541747969 6826000 710.59634914856 -2637.87052049369 2116.0345862963 -521.835934197391 235.174244766276 0.289348870187506 6826500 698.843752976356 -2621.80626310052 2081.03736176939 -540.76890133113 -6.47679453766032 0.295439241706654 6827000 702.941129775429 -2811.39284435815 2093.23865020876 -718.154194149393 193.137861431003 0.309910421941436 6827500 715.408481528582 -2785.77738258845 2130.36429480404 -655.41308778441 247.720219992581 0.319749728735395 6828000 707.123392097924 -2819.53259806409 2105.69271324183 -713.839884822264 303.733111466534 0.324417386380149 6828500 696.240457121783 -2893.86890906242 2073.2851912534 -820.583717809026 -41.9122993562909 0.330897126791967 6829000 688.277209757688 -2898.90204038943 2049.57200040764 -849.33003998179 130.016497903774 0.338755279268855 6829500 724.102591236115 -2843.15301651726 2156.25386890647 -686.899147610793 726.48008933762 0.347038688580864 SHAKE stats (type/ave/delta/count) on step 6830000 Bond: 1 0.9572 5.29386e-07 1000 Angle: 1 104.52 6.37594e-05 500 6830000 709.334486323979 -2911.10325943128 2112.27697428046 -798.826285150821 132.050813292035 0.345365811794288 6830500 730.079393219069 -2852.72833270196 2174.0517646127 -678.676568089264 55.7778099029481 0.341787126661787 6831000 697.091687180259 -2643.85562112533 2075.82000901145 -568.035612113878 -42.020705354332 0.336524633852054 6831500 694.807319511044 -2650.40351159127 2069.01755217127 -581.385959420003 269.063258086832 0.337985600757883 6832000 700.811092236314 -2700.75129420053 2086.89576214259 -613.855532057942 316.153222132864 0.340583717362423 6832500 723.538702801473 -2810.30282509673 2154.57470543772 -655.728119659006 -414.449859195127 0.342975687245252 6833000 718.965906467569 -2869.97536562345 2140.95769880628 -729.017666817171 247.815068246628 0.355781875564562 6833500 712.26990213808 -2932.73759505846 2121.0181413231 -811.719453735363 399.752116600884 0.36605562570805 6834000 715.343745245499 -2857.06904312944 2130.17152120739 -726.897521922044 272.972420086648 0.365593118859014 6834500 740.043274827353 -2954.66923669313 2203.72250260924 -750.946734083887 11.7239638780279 0.355704500383242 6835000 711.870200576317 -2741.26788993306 2119.82789832523 -621.439991607828 -113.560778860015 0.345814367430856 6835500 711.428306151413 -2696.54261783769 2118.51201218578 -578.030605651916 217.768225187571 0.339455842952818 6836000 743.145037973808 -2825.45975038786 2212.95902360216 -612.500726785704 353.962557057248 0.335127568487375 6836500 734.942665653806 -2826.58868621589 2188.5337594707 -638.054926745188 150.571413621156 0.328277360762649 6837000 694.194863318767 -2712.34281912709 2067.19376221372 -645.149056913376 -37.6772077685107 0.320495314012385 6837500 722.841935342357 -2697.30401087107 2152.49985092452 -544.804159946553 34.251552503188 0.310712892878583 6838000 714.422967980552 -2655.42688857881 2127.42960374435 -527.997284834461 313.913399978206 0.295981223009099 6838500 711.580441274642 -2545.50712026784 2118.96504460415 -426.542075663691 460.882218884886 0.288009256069047 6839000 751.281947323936 -2576.05870014118 2237.18935018779 -338.869349953386 76.9531085157833 0.283815066363289 6839500 725.165829741336 -2466.70366280285 2159.42001161635 -307.283651186498 67.571002250164 0.277831501314075 SHAKE stats (type/ave/delta/count) on step 6840000 Bond: 1 0.957187 4.81967e-07 1000 Angle: 1 104.52 4.97526e-05 500 6840000 695.237445373382 -2492.93581711221 2070.298393541 -422.637423571211 154.915776610494 0.276675230747836 6840500 699.4874409678 -2456.83417051533 2082.95415469171 -373.880015823615 -179.100851428564 0.277853687716626 6841000 723.286257803846 -2577.30993587194 2153.82296734231 -423.486968529634 445.483393472943 0.279288011772651 6841500 716.004662865103 -2555.77664781804 2132.13962102024 -423.637026797798 214.09512405068 0.277307390912933 6842000 721.590657948914 -2493.32847111108 2148.77376051503 -344.554710596049 401.185307862688 0.275061619934993 6842500 699.987107264167 -2426.40468034732 2084.44207559925 -341.962604748072 167.128628890381 0.265659711219387 6843000 695.966781559556 -2433.20740663773 2072.47023216194 -360.737174475791 284.759966505099 0.257808618513814 6843500 723.039755028033 -2549.67650604625 2153.08892416876 -396.587581877487 319.329210024272 0.249447549549198 6844000 707.486644749517 -2463.72398910963 2106.77441760923 -356.949571500397 -230.674365362329 0.238142047410666 6844500 709.648395599579 -2462.72094574587 2113.21174250003 -349.509203245842 128.889542770673 0.23321627618917 6845000 691.752790934297 -2511.48938184615 2059.92168766117 -451.567694184982 384.429146278838 0.228959571558031 6845500 705.063530173933 -2385.66214736034 2099.55879617431 -286.103351186037 215.801011587818 0.221512520168561 6846000 702.462199400585 -2297.91873130198 2091.81247733465 -206.106253967329 245.520138142079 0.218013610636145 6846500 691.249794632041 -2427.33881937519 2058.42385056472 -368.914968810464 267.682252726648 0.220542431357102 6847000 698.101853114851 -2512.64642974242 2078.82811066868 -433.818319073743 346.497637158918 0.225291043155616 6847500 720.967555592236 -2522.19249002126 2146.91826809784 -375.274221923425 43.1170591515816 0.222795689637528 6848000 695.589998066095 -2333.31954970647 2071.34823525798 -261.971314448491 168.204624046092 0.220345067500986 6848500 682.852430430643 -2318.91164851727 2033.41793390729 -285.493714609979 211.705133883646 0.222533124268159 6849000 713.391366360982 -2343.06040417888 2124.35767027761 -218.702733901269 109.829737244523 0.22354443195577 6849500 715.389461811786 -2277.14566868466 2130.30765733523 -146.838011349428 286.024176904366 0.222572532710129 SHAKE stats (type/ave/delta/count) on step 6850000 Bond: 1 0.957194 9.11693e-08 1000 Angle: 1 104.52 6.24403e-06 500 6850000 723.358269415671 -2304.40814047615 2154.03740562561 -150.370734850539 129.990199876542 0.223224965778877 6850500 682.169246308146 -2493.47667138126 2031.38352825105 -462.093143130214 -54.6752751823652 0.22624536651444 6851000 682.007796027906 -2403.98053830482 2030.90275688575 -373.077781419061 224.49643108823 0.233455061593765 6851500 707.001749043454 -2472.857505917 2105.33048099739 -367.527024919607 224.755717742583 0.240984289210297 6852000 707.510545199415 -2530.02154656044 2106.84558906778 -423.175957492658 99.3080973430691 0.246936089034883 6852500 702.183866729436 -2591.72623259475 2090.98365016807 -500.742582426683 104.252034220212 0.252376140643949 6853000 702.900529737781 -2611.4955913626 2093.11775022951 -518.377841133095 51.9421689186371 0.257533722705216 6853500 691.748598099753 -2588.152838794 2059.90920211586 -528.243636678134 56.1616598250243 0.263270903998633 6854000 695.109657894231 -2628.10688247857 2069.91786424908 -558.189018229486 -2.01281442421252 0.26710207386742 6854500 681.432847735336 -2631.27045294942 2029.19065904868 -602.079793900743 20.2243638665507 0.268923304883819 6855000 684.085475839685 -2744.73574283372 2037.08973258052 -707.646010253196 136.075974103839 0.274373578750623 6855500 669.720690117477 -2753.42216039081 1994.31385363132 -759.108306759493 7.22277587558325 0.276110991619364 6856000 685.092343635527 -2658.38227035174 2040.08801294374 -618.294257408 66.9721093219442 0.270066448501817 6856500 695.716520604559 -2637.65075575389 2071.72499777253 -565.92575798136 30.5496918581319 0.263080132608215 6857000 690.322349001164 -2550.70581778805 2055.66207584663 -495.043741941419 226.748806184583 0.260908344167905 6857500 699.706456775325 -2562.26187443374 2083.60634636737 -478.655528066366 38.6447465360112 0.259782863922214 6858000 682.250993590823 -2548.96749546589 2031.62695769969 -517.340537766198 96.2078426501386 0.263084486007936 6858500 698.159858559295 -2560.70302654192 2079.00084097722 -481.702185564699 114.825345727753 0.270926457284242 6859000 702.952608095267 -2607.63713304546 2093.2728306852 -514.364302360264 252.418895285528 0.279096625448212 6859500 741.160191242747 -2753.96334661409 2207.04848896958 -546.91485764451 143.845713415057 0.281610076496719 SHAKE stats (type/ave/delta/count) on step 6860000 Bond: 1 0.957201 3.15874e-07 1000 Angle: 1 104.52 2.25482e-05 500 6860000 717.058560760637 -2658.84557205399 2135.27794898949 -523.567623064504 336.712129597232 0.280105539333498 6860500 706.943781838836 -2635.82490269976 2105.15786456052 -530.667038139237 -13.8886783887106 0.278848904938782 6861000 718.841239264121 -2567.69827360119 2140.58646116259 -427.111812438598 180.920332506267 0.282905803975488 6861500 708.135835849559 -2652.43327900724 2108.70759784925 -543.725681157992 175.350239293818 0.290013167024234 6862000 727.044593856525 -2730.7519182049 2165.01465033353 -565.737267871369 434.494733944739 0.303876693887181 6862500 716.232083236316 -2782.21360725939 2132.8168400514 -649.39676720799 516.323442277841 0.311789756448114 6863000 725.338842378323 -2867.73094543002 2159.93521370565 -707.795731724365 24.4385722216841 0.314962936899399 6863500 719.48680155779 -2780.59338187514 2142.50883543689 -638.084546438246 48.2874102675074 0.318819154353206 6864000 691.93931752679 -2801.62237336743 2060.47713200232 -741.145241365104 299.700165768408 0.325921602732846 6864500 700.419933232243 -2800.1199403758 2085.7309574228 -714.388982953 137.026474778096 0.326839373265264 6865000 679.041831894232 -2668.48141245011 2022.07062216386 -646.410790286257 333.107678010912 0.322743115809396 6865500 706.039409894844 -2684.97437598879 2102.46479934191 -582.509576646885 -211.650729709187 0.3186655339263 6866000 703.860515072689 -2760.87362575122 2095.97642262972 -664.8972031215 334.462971630408 0.320915109773661 6866500 688.402739841659 -2735.08578125342 2049.94580756218 -685.13997369124 198.352201975002 0.324602513166401 6867000 680.769901260107 -2712.09895270142 2027.21651765022 -684.882435051203 123.419546956423 0.33062323748122 6867500 687.000899234107 -2787.83708089229 2045.77136561127 -742.065715281026 337.316633836245 0.343706600559959 6868000 743.237703480994 -2632.74913440793 2213.23496565899 -419.514168748939 448.334993066892 0.346692102521409 6868500 701.754127828773 -2753.4639235483 2089.70396110413 -663.759962444166 80.2592199312591 0.342478792576035 6869000 696.368071006944 -2742.22219063203 2073.66520361206 -668.556987019971 222.374837150945 0.343101720094077 6869500 681.165989707206 -2832.63075084263 2028.3960014096 -804.234749433035 -131.471773611268 0.351502489015276 SHAKE stats (type/ave/delta/count) on step 6870000 Bond: 1 0.957179 3.43958e-07 1000 Angle: 1 104.52 3.33611e-05 500 6870000 675.732188554653 -2868.36799527285 2012.21506945345 -856.152925819396 260.859426098424 0.364000829598432 6870500 740.14262803102 -2807.88841725516 2204.01835948421 -603.870057770954 617.385149932069 0.372015069190435 6871000 726.335129575357 -2821.7487474166 2162.90198685237 -658.846760564229 252.868585072311 0.370747794134171 6871500 715.042920806554 -2818.20601265885 2129.27571739701 -688.930295261846 131.672072961905 0.368816867410709 6872000 721.400654386203 -2878.81727127875 2148.2079623503 -730.60930892845 -21.7841805268687 0.370084405207301 6872500 738.794722511019 -2897.61574605396 2200.00452701406 -697.611219039902 601.672824199314 0.372524469106431 6873000 713.964998267106 -2783.9856444407 2126.06584814064 -657.919796300059 -39.6819207360342 0.36730971445337 6873500 707.160431945355 -2820.80201701727 2105.80301158255 -714.999005434719 235.310691239682 0.369038756731924 6874000 698.075642325087 -2838.39990742605 2078.75005941252 -759.649848013529 -48.0826819271858 0.374074985179894 6874500 727.321640204791 -2872.39801473511 2165.83964705022 -706.558367684891 -209.668457834569 0.391554765483584 6875000 698.496247974152 -3026.96991116872 2080.00255121279 -946.967359955921 1.47889403431478 0.414168166480675 6875500 705.251105571459 -3059.78317326354 2100.11736367775 -959.665809585784 332.120278688755 0.420002229212844 6876000 702.472808984111 -3037.87514428554 2091.8440708627 -946.031073422838 -259.518951956692 0.417490450256518 6876500 675.738669249284 -3024.16931331209 2012.23436785542 -1011.93494545667 557.52967551633 0.427134725979884 6877000 677.434630255986 -3082.3073203914 2017.28465013099 -1065.02267026041 84.9854022020379 0.433054478753911 6877500 673.684880855108 -3048.89466323316 2006.11853672257 -1042.77612651059 470.235003491084 0.436471620390801 6878000 721.327594203912 -2931.17503599302 2147.9904016032 -783.184634389819 510.360423852708 0.427439047872654 6878500 670.143377967023 -3046.66701270943 1995.57254586906 -1051.09446684036 -53.4004310288164 0.413688748938734 6879000 731.824124157033 -2970.85181305564 2179.24727541561 -791.60453764003 311.400638647174 0.409307409115069 6879500 709.868803140406 -2943.07070255403 2113.86807851981 -829.202624034214 195.518498268211 0.408191653696584 SHAKE stats (type/ave/delta/count) on step 6880000 Bond: 1 0.957197 3.97541e-07 1000 Angle: 1 104.52 3.59875e-05 500 6880000 671.353420100023 -3024.07719351087 1999.17584471428 -1024.90134879659 301.332211657359 0.407510623665621 6880500 714.728630918398 -3056.48607165618 2128.33981577824 -928.146255877944 -213.002051451204 0.401849291781984 6881000 705.839835464204 -2853.95671674678 2101.8705007668 -752.08621597998 164.706104040483 0.388158717367334 6881500 697.696703549507 -2757.38727704779 2077.62164444645 -679.765632601343 -92.7976819635688 0.377440931605437 6882000 730.305544627867 -2736.37417485425 2174.72520489047 -561.64896996378 291.425190944724 0.370200395413271 6882500 704.976182370433 -2766.80402529642 2099.298689331 -667.50533596542 247.94184997347 0.366278195136318 6883000 729.223103047269 -2806.17431658408 2171.50187870123 -634.672437882851 -245.440074120483 0.367711189787167 6883500 698.154419772917 -2936.20779341145 2078.98464520012 -857.223148211331 -135.209798351403 0.386964416653491 6884000 690.090063693221 -2941.35574230377 2054.97036986463 -886.385372439139 630.748729256947 0.405552503688514 6884500 703.841712356544 -2951.39475896648 2095.92043135179 -855.474327614687 80.7575784111048 0.411103231007504 6885000 683.090261168925 -3070.56990537627 2034.12615323391 -1036.44375214236 321.886643442934 0.41769298509669 6885500 685.129038717628 -3051.4741558398 2040.19728463219 -1011.27687120762 -115.281323017498 0.41972558047177 6886000 688.550292026878 -3014.88514807792 2050.38519277375 -964.499955304172 -34.7524168561868 0.423439096829414 6886500 709.817230590426 -3063.2494531883 2113.7145042725 -949.534948915798 126.304675849265 0.426352915828851 6887000 683.52221944746 -2906.71898584285 2035.41245122617 -871.306534616679 46.7869789722269 0.425509785945075 6887500 703.553870843305 -3067.32006323938 2095.0632884772 -972.256774762179 342.309546323103 0.43623904315258 6888000 707.957684476402 -3125.05802232828 2108.17709348112 -1016.88092884716 125.289682341361 0.454228402595249 6888500 736.575342316845 -3211.34585485353 2193.39559177728 -1017.95026307625 60.0864238498252 0.469868959326722 6889000 702.652134651074 -3196.93278061247 2092.37807207725 -1104.55470853522 455.843537408884 0.482601862700309 6889500 704.123835189381 -3161.51110820806 2096.76054497267 -1064.75056323539 554.786955914004 0.495626771959249 SHAKE stats (type/ave/delta/count) on step 6890000 Bond: 1 0.957216 3.42887e-07 1000 Angle: 1 104.52 2.71264e-05 500 6890000 706.86586486163 -3222.02816540129 2104.92584110751 -1117.10232429378 735.627192953403 0.491271171422306 6890500 715.700395396319 -3256.15147570926 2131.23356445494 -1124.91791125432 552.078906362022 0.481680487061676 6891000 709.994915055546 -3244.14808954331 2114.24361826822 -1129.90447127508 221.429114030186 0.475253454689481 6891500 705.0372786222 -3153.30995287318 2099.48062353596 -1053.82932933721 -245.711268003881 0.466543514998511 6892000 721.360282780441 -3146.16743107938 2148.0877426022 -998.079688477177 109.710965327938 0.47167268241044 6892500 720.323540336119 -3108.36865122415 2145.0005006372 -963.368150586948 155.537040461464 0.478893768541761 6893000 686.398467159953 -3223.04502518769 2043.97742576577 -1179.06759942192 278.774442098754 0.496290019513343 6893500 695.607755442566 -3345.39813927197 2071.40111369286 -1273.9970255791 -213.320537730923 0.520367499261446 6894000 706.987822972278 -3333.00263036315 2105.28901153544 -1227.71361882771 523.269987289673 0.532731913624885 6894500 709.697309399407 -3299.31760756769 2113.3573994434 -1185.96020812429 98.6509204371229 0.536057832911021 6895000 709.710251750028 -3275.58199842702 2113.39593955351 -1162.18605887351 316.75194809036 0.535049453574491 6895500 750.342879586898 -3330.32992109134 2234.39296682215 -1095.93695426919 -143.159175630161 0.534669327600298 6896000 691.577538070554 -3440.79312627292 2059.39981455913 -1381.39331171379 -618.062098958999 0.539288329707866 6896500 709.771498116422 -3442.31789721335 2113.5783207742 -1328.73957643916 467.636342203176 0.552057516076534 6897000 712.490419961155 -3378.97527520025 2121.67480574458 -1257.30046945567 -170.583392204851 0.552039571342838 6897500 655.31966658344 -3355.68889907077 1951.43006466645 -1404.25883440432 30.3251015569132 0.55409256281645 6898000 682.778739923581 -3341.18833865187 2033.19849616066 -1307.98984249122 -5.5597092718891 0.557450527970774 6898500 686.050697066051 -3401.39584926209 2042.94182581137 -1358.45402345072 -86.8639247074752 0.552887248473217 6899000 667.645898974105 -3379.96675095688 1988.13547989779 -1391.83127105909 406.021410100402 0.546651754795888 6899500 711.769984357341 -3404.17609705726 2119.52947153804 -1284.64662551922 345.228643348082 0.541122576734712 SHAKE stats (type/ave/delta/count) on step 6900000 Bond: 1 0.957174 1.74198e-07 1000 Angle: 1 104.52 1.89927e-05 500 6900000 700.972705295612 -3461.80018030239 2087.37701823613 -1374.42316206626 43.7464068268845 0.547667137671447 6900000 700.97271 -3461.8002 2087.377 -1374.4232 43.746407 0.54766714 15.236371 14.774045 15.175446 6900500 702.661563778491 -3471.16522867541 2092.40615040858 -1378.75907826683 -338.029234326954 0.567368622453323 6901000 739.77551229506 -3527.91172301218 2202.92515151122 -1324.98657150096 154.585578070909 0.584362030317911 6901500 742.254669379672 -3479.56917126979 2210.30765796821 -1269.26151330158 361.596413146118 0.589435770475355 6902000 718.78847648462 -3430.95784575107 2140.42934261501 -1290.52850313606 346.498595350291 0.578960893748755 6902500 720.715733747473 -3363.53360856225 2146.16838564524 -1217.36522291701 927.266520766153 0.566644479683827 6903000 720.06754448282 -3400.20550027907 2144.23818869994 -1255.96731157913 154.59929191222 0.550793421208074 6903500 725.58344443104 -3258.75726987516 2160.66359685039 -1098.09367302477 -44.5410576343027 0.52554406550121 6904000 729.794150346538 -3287.36431156595 2173.20236004639 -1114.16195151956 185.409668240152 0.516772027246757 6904500 719.489925874018 -3234.51460235422 2142.51813911711 -1091.99646323711 299.076706800751 0.502540077078542 6905000 709.794900477979 -3210.97280605775 2113.64800901072 -1097.32479704702 618.723218318067 0.487046909554096 6905500 712.233006458909 -3229.25672729097 2120.90827229084 -1108.34845500013 -25.6813071046898 0.47029436416618 6906000 695.06568543114 -3163.49371154373 2069.78692176274 -1093.70678978099 -307.077907625463 0.459489651264666 6906500 700.797792430467 -3243.6704106228 2086.85615759186 -1156.81425303094 465.106879471475 0.457333321496903 6907000 700.738144305399 -3186.01471532692 2086.67853566092 -1099.336179666 -53.9023943967491 0.45001602849571 6907500 693.101225526961 -3146.69857581672 2063.93709561936 -1082.76148019736 -184.063870339672 0.440867513492025 6908000 706.215537120036 -3089.94423429082 2102.98927614304 -986.954958147784 -232.708949276009 0.433890320706432 6908500 701.644880464556 -3041.83190363899 2089.37864110858 -952.453262530417 14.3997852999696 0.432027053962908 6909000 705.162398063312 -2939.67420500095 2099.85320786619 -839.820997134758 211.947689111694 0.41833317486646 6909500 719.439623615013 -2956.08353515409 2142.36834757941 -813.71518757468 166.584678344576 0.411127687443042 SHAKE stats (type/ave/delta/count) on step 6910000 Bond: 1 0.95719 4.15341e-07 1000 Angle: 1 104.52 3.35177e-05 500 6910000 710.558603647528 -2935.48798620998 2115.92218663965 -819.565799570334 220.867126345679 0.414760592928846 6910500 712.824604447725 -3041.48105314046 2122.66995008023 -918.811103060231 260.189569679943 0.423403339684914 6911000 699.830345685577 -3130.84828547048 2083.97526638683 -1046.87301908365 144.609567381984 0.437228597942156 6911500 681.336298287805 -3105.84716722491 2028.90315128072 -1076.94401594419 308.41521980433 0.454156475387271 6912000 702.876113324835 -3185.45803607046 2093.0450423211 -1092.41299374936 327.483353515614 0.46550523325504 6912500 689.978208027143 -3144.71778147718 2054.63728279153 -1090.08049868565 -130.907596861674 0.474800807392741 6913000 748.771426430148 -3179.47113317842 2229.71344766277 -949.757685515654 791.691072297439 0.480467348635952 6913500 700.011770876969 -3231.83763652593 2084.51551962662 -1147.32211689931 242.991383237049 0.480724565299622 6914000 698.938519173324 -3173.39333895126 2081.31955932168 -1092.07377962958 -306.688505375063 0.482436580689366 6914500 713.962460243869 -3044.04517807659 2126.05829034083 -917.986887735755 73.0409981933981 0.49245539344699 6915000 744.497715828259 -3191.70357841553 2216.98706726938 -974.716511146155 272.43427899696 0.503438547198279 6915500 715.363547013608 -3212.57222747798 2130.23048749147 -1082.34173998652 -34.4599048993388 0.509028156087616 6916000 701.001020033006 -3214.64436499626 2087.46133468906 -1127.1830303072 -99.0305109816269 0.52184538968758 6916500 696.105183950565 -3401.00257909222 2072.88237084877 -1328.12020824346 726.033499504909 0.531231196584842 6917000 719.052636853246 -3273.85169670449 2141.21596708475 -1132.63572961974 535.657366759188 0.52847825285936 6917500 708.963200373194 -3289.40293195059 2111.17134811983 -1178.23158383077 556.739984993103 0.524538392133371 6918000 704.669324172384 -3281.99901472502 2098.38491801633 -1183.61409670869 175.190457225369 0.513749094204827 6918500 703.271184393945 -3246.52394310583 2094.22149650256 -1152.30244660327 -158.556809910778 0.500386908827176 6919000 692.700608023471 -3073.80350679644 2062.74412510343 -1011.05938169301 -289.578307910431 0.480801957669687 6919500 682.796461056252 -3146.20463458994 2033.25126666769 -1112.95336792225 236.799823130639 0.482185977859887 SHAKE stats (type/ave/delta/count) on step 6920000 Bond: 1 0.957195 2.92775e-07 1000 Angle: 1 104.52 2.35766e-05 500 6920000 693.235637089835 -3206.83351432763 2064.33735030148 -1142.49616402616 398.323942739562 0.486261882611846 6920500 700.079361375808 -3154.34220119304 2084.7167925904 -1069.62540860263 432.527375050672 0.487411643498592 6921000 697.689803411153 -3101.35354085446 2077.6010970127 -1023.75244384177 -182.280071227034 0.476804724762128 6921500 702.959947525797 -3175.85479786404 2093.29468625603 -1082.56011160801 12.4649057513609 0.476492383787082 6922000 677.740679606615 -3118.98909165151 2018.19601283616 -1100.79307881534 -127.146428760354 0.484906845323697 6922500 717.016185207682 -3295.27101360128 2135.15176182884 -1160.11925177244 -14.6084171788255 0.49763451794354 6923000 710.980821205403 -3340.82109082912 2117.17947842911 -1223.64161240001 -192.510187100017 0.509872692911915 6923500 707.119196109372 -3356.42287191473 2105.68021830443 -1250.7426536103 416.913974396725 0.523002825849143 6924000 711.021557055534 -3296.36106765278 2117.30078283475 -1179.06028481804 -24.9567168946454 0.519372498688134 6924500 685.667396653472 -3356.89317870903 2041.8004226351 -1315.09275607392 -606.472572927401 0.516966533336532 6925000 704.669092754188 -3349.72367867664 2098.38422889246 -1251.33944978418 -86.0268947720278 0.526384114031193 6925500 706.726521574912 -3463.31673488866 2104.51090059393 -1358.80583429474 537.334508187164 0.551521852935948 6926000 723.926627252739 -3329.6180475428 2155.72987821159 -1173.88816933121 187.456646818374 0.570553081522359 6926500 700.818323688666 -3547.3665156831 2086.91729617285 -1460.44921951025 424.725194915101 0.578503558626122 6927000 689.410794980453 -3511.60558511007 2052.94762362997 -1458.6579614801 -90.4166795306237 0.574515551183924 6927500 702.054109405107 -3459.44653156696 2090.59725501358 -1368.84927655337 -543.177138537003 0.560368683169714 6928000 697.716924206879 -3418.10811111869 2077.68185811122 -1340.42625300746 420.457435492116 0.564571610025447 6928500 691.251722159131 -3515.08527112882 2058.42959041125 -1456.65568071757 575.062316366641 0.586594002154314 6929000 697.696009938261 -3467.3373703313 2077.6195789906 -1389.71779134071 713.766407270717 0.594038411731206 6929500 681.713183791381 -3573.76278161789 2030.02545195338 -1543.7373296645 -561.609779760703 0.587972630942682 SHAKE stats (type/ave/delta/count) on step 6930000 Bond: 1 0.957179 3.09507e-07 1000 Angle: 1 104.52 2.52187e-05 500 6930000 694.188221341912 -3518.58838261195 2067.17398354083 -1451.41439907112 -345.942627003015 0.590073912466316 ERROR: Out of range atoms - cannot compute PPPM (src/OPENMP/pppm_disp_tip4p_omp.cpp:400) Last command: run 1000000 -------------------------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. -------------------------------------------------------------------------- -------------------------------------------------------------------------- mpirun detected that one or more processes exited with non-zero status, thus causing the job to be terminated. The first process to do so was: Process name: [[49149,1],0] Exit code: 1 --------------------------------------------------------------------------