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 package omp 1 using multi-threaded neighbor list subroutines #====================================================# #script for generating MD trajectory #====================================================# variable i universe 1 # 2 #3 #different runs #====================================================# #Global Settings #e.g. units, dimension, atom style, boundary commands #====================================================# variable T equal 705 # 188.6 is Tc variable rho equal 1.015 variable P equal 163.5 variable dt equal 1.0 variable l equal 15 variable Lx equal 2.0*${l} # CHANGE TO 6.0*l in NVT simulation variable Lx equal 2.0*15 variable Ly equal 2.0*${l} variable Ly equal 2.0*15 variable Lz equal 2.0*${l} variable Lz equal 2.0*15 variable vol equal ${Lx}*${Ly}*${Lz} variable vol equal 30*${Ly}*${Lz} variable vol equal 30*30*${Lz} variable vol equal 30*30*30 variable Ntot equal 500 #round(${rho}*${vol}/29.9150762) variable seed1 equal (56278+$i*10000) variable seed1 equal (56278+1*10000) variable seed2 equal (23413+$i*10000) variable seed2 equal (23413+1*10000) variable seed3 equal (82367+$i*10000) variable seed3 equal (82367+1*10000) variable STEP equal step variable TEMP equal temp variable PE equal pe variable KE equal ke variable ETOTAL equal etotal variable PRESS equal press variable DEN equal density variable thresh equal 1e-15 variable maxiter equal 1e10 dimension 3 boundary p p p units real atom_style full neighbor 2.0 bin neigh_modify every 1 delay 0 check yes #===================================== #Create Simulation box and atoms #===================================== ## O type 1, H type 2 #lattice diamond ${ulength} region Box block 0 ${Lx} 0 ${Ly} 0 ${Lz} units box region Box block 0 30 0 ${Ly} 0 ${Lz} units box region Box block 0 30 0 30 0 ${Lz} units box region Box block 0 30 0 30 0 30 units box create_box 2 Box bond/types 1 angle/types 1 extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2 Created orthogonal box = (0 0 0) to (30 30 30) 2 by 2 by 2 MPI processor grid mass 1 15.9994 mass 2 1.008 #===========================# # Define atomic interactions #===========================# pair_style lj/long/tip4p/long long long 1 2 1 1 0.1577 9.0 # 9 angstrom used in ref. (second critical point, Debenedetti et.al) 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) #pair_modify tail yes # default: mix = geometric, shift no, tail no # should not be used for systems: 2d, non-liquid or inhomogeneous(?) kspace_style pppm/disp/tip4p 1.0e-5 kspace_modify order 4 mesh 32 32 32 #gewald 0.347046289 kspace_modify disp/auto no mix/disp geom kspace_modify force/disp/real 0.0001 force/disp/kspace 0.002 order/disp 4 mesh/disp 32 32 32 pair_coeff 1 1 0.21084 3.1668 pair_coeff 2 2 0.0 1.0 pair_coeff 1 2 0.0 1.0 bond_style harmonic bond_coeff 1 0.0 0.9572 angle_style harmonic angle_coeff 1 0.0 104.52 #===========================# molecule water tip3p.mol 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 create_atoms 0 random ${Ntot} ${seed1} NULL mol water ${seed2} overlap 1.33 create_atoms 0 random 500 ${seed1} NULL mol water ${seed2} overlap 1.33 create_atoms 0 random 500 66278 NULL mol water ${seed2} overlap 1.33 create_atoms 0 random 500 66278 NULL mol water 33413 overlap 1.33 Created 1500 atoms using lattice units in orthogonal box = (0 0 0) to (30 30 30) create_atoms CPU = 0.015 seconds fix rigid all shake 0.0001 20 10000 b 1 a 1 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 #create_atoms 1 random ${No} ${seed1} diamondBox #create_atoms 2 random ${Nh} ${seed2} diamondBox set type 1 charge -1.1794 Setting atom values ... 500 settings made for charge set type 2 charge 0.5897 Setting atom values ... 1000 settings made for charge #================================== #Action: minimize to remove overlap #================================== velocity all set 0.0 0.0 0.0 min_style cg minimize 1e-5 1e-5 10000 10000 PPPMDisp initialization ... WARNING: Communication cutoff 0 is shorter than a bond length based estimate of 3.4358. This may lead to errors. (src/comm.cpp:723) WARNING: Increasing communication cutoff to 12.1149 for TIP4P pair style (src/KSPACE/pair_lj_long_tip4p_long.cpp:1499) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Coulomb G vector (1/distance)= 0.322004449062024 Coulomb grid = 32 32 32 Coulomb stencil order = 4 Coulomb estimated absolute RMS force accuracy = 0.01155555 Coulomb estimated relative force accuracy = 3.4799195e-05 using double precision KISS FFT 3d grid and FFT values/proc = 12167 4096 Dispersion G vector (1/distance)= 0.3002353244357639 Dispersion grid = 32 32 32 Dispersion stencil order = 4 Dispersion estimated absolute RMS force accuracy = 0.00010031708 Dispersion estimated relative force accuracy = 3.0210191e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12167 4096 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Last active /omp style is kspace_style pppm/disp/tip4p/omp WARNING: Using fix shake with minimization. Substituting constraints with harmonic restraint forces using kbond=1987 (src/RIGID/fix_shake.cpp:360) 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 = 6 6 6 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 Per MPI rank memory allocation (min/avg/max) = 11.03 | 11.04 | 11.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 4838.1496 0 4838.1497 59742.106 16 0 -1826.4388 0 28276007 -26461411 SHAKE stats (type/ave/delta/count) on step 16 Bond: 1 1.69513 20.8021 996 Angle: 1 99.8023 172.934 498 Loop time of 0.0813449 on 8 procs for 16 steps with 1500 atoms 89.0% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 4838.14965556187 -1727.14646128397 28276006.8677097 Force two-norm initial, final = 11094.671 791121.2 Force max component initial, final = 5484.7829 141175.91 Final line search alpha, max atom move = 1.3202755e-14 1.863911e-09 Iterations, force evaluations = 16 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014848 | 0.019547 | 0.021514 | 1.5 | 24.03 Bond | 6.317e-05 | 6.712e-05 | 7.07e-05 | 0.0 | 0.08 Kspace | 0.056547 | 0.058443 | 0.063068 | 0.9 | 71.85 Neigh | 0.00047694 | 0.00047939 | 0.00048086 | 0.0 | 0.59 Comm | 0.0020244 | 0.0021304 | 0.0022443 | 0.2 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00032094 | 0.00033114 | 0.00034491 | 0.0 | 0.41 Other | | 0.0003468 | | | 0.43 Nlocal: 187.5 ave 205 max 168 min Histogram: 2 0 0 1 1 0 1 1 0 2 Nghost: 3160.62 ave 3238 max 3097 min Histogram: 3 0 0 0 1 0 2 1 0 1 Neighs: 31591 ave 34911 max 25549 min Histogram: 1 0 0 1 0 0 3 0 0 3 Total # of neighbors = 252728 Ave neighs/atom = 168.48533 Ave special neighs/atom = 2 Neighbor list builds = 1 Dangerous builds = 0 #minimize ${thresh} ${thresh} ${maxiter} ${maxiter} #============== #Action: run md #============== velocity all create ${T} ${seed3} dist gaussian mom yes rot yes velocity all create 705 ${seed3} dist gaussian mom yes rot yes velocity all create 705 92367 dist gaussian mom yes rot yes #set dt timestep ${dt} timestep 1 fix 1 all npt temp ${T} ${T} 100.0 iso ${P} ${P} 1000.0 #$(50.0*dt) fix 1 all npt temp 705 ${T} 100.0 iso ${P} ${P} 1000.0 fix 1 all npt temp 705 705 100.0 iso ${P} ${P} 1000.0 fix 1 all npt temp 705 705 100.0 iso 163.5 ${P} 1000.0 fix 1 all npt temp 705 705 100.0 iso 163.5 163.5 1000.0 run 10000 #equilibrate here PPPMDisp initialization ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Coulomb G vector (1/distance)= 0.3220044283885967 Coulomb grid = 32 32 32 Coulomb stencil order = 4 Coulomb estimated absolute RMS force accuracy = 0.011555554 Coulomb estimated relative force accuracy = 3.4799208e-05 using double precision KISS FFT 3d grid and FFT values/proc = 12167 4096 Dispersion G vector (1/distance)= 0.3002353244357639 Dispersion grid = 32 32 32 Dispersion stencil order = 4 Dispersion estimated absolute RMS force accuracy = 0.00010031708 Dispersion estimated relative force accuracy = 3.0210191e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12167 4096 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Last active /omp style is kspace_style pppm/disp/tip4p/omp SHAKE stats (type/ave/delta/count) on step 16 Bond: 1 0.960386 0.0722364 1000 Angle: 1 103.729 6.31366 500 Per MPI rank memory allocation (min/avg/max) = 9.906 | 9.912 | 9.917 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16 705 -1826.4388 0 272.93082 -415.57306 27000 SHAKE stats (type/ave/delta/count) on step 10000 Bond: 1 0.957199 1.40796e-06 1000 Angle: 1 104.52 0.000108562 500 10016 694.7492 -3163.2068 0 -1094.3624 -250.50804 33760.524 Loop time of 21.59 on 8 procs for 10000 steps with 1500 atoms Performance: 40.019 ns/day, 0.600 hours/ns, 463.178 timesteps/s, 694.767 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 | 3.7507 | 4.379 | 5.3033 | 23.6 | 20.28 Bond | 0.010403 | 0.011246 | 0.011851 | 0.4 | 0.05 Kspace | 10.114 | 11.036 | 11.667 | 14.9 | 51.12 Neigh | 0.39427 | 0.39516 | 0.39553 | 0.1 | 1.83 Comm | 0.37835 | 0.39303 | 0.4022 | 1.3 | 1.82 Output | 1.101e-05 | 1.1466e-05 | 1.406e-05 | 0.0 | 0.00 Modify | 5.2634 | 5.2934 | 5.3308 | 0.9 | 24.52 Other | | 0.08229 | | | 0.38 Nlocal: 187.5 ave 227 max 127 min Histogram: 1 0 1 0 0 1 1 1 2 1 Nghost: 2783.38 ave 2963 max 2575 min Histogram: 1 1 1 1 0 0 0 0 3 1 Neighs: 26125 ave 30013 max 17698 min Histogram: 1 0 1 0 0 0 2 0 0 4 Total # of neighbors = 209000 Ave neighs/atom = 139.33333 Ave special neighs/atom = 2 Neighbor list builds = 755 Dangerous builds = 0 reset_timestep 0 #run and save output #thermo_style custom step temp pe ke etotal press density #thermo_modify flush yes #thermo 10000 fix thermo all print 500 "${STEP} ${TEMP} ${PE} ${KE} ${ETOTAL} ${PRESS} ${DEN}" file thermo.txt dump dump1 all custom 100000 wat.lammpstrj id type x y z dump_modify dump1 format line " %6d %4d %18.15g %18.15g %18.15g " pbc yes sort id label loop variable k loop 1 100 run 1000000 PPPMDisp initialization ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Coulomb G vector (1/distance)= 0.3169888504843265 Coulomb grid = 32 32 32 Coulomb stencil order = 4 Coulomb estimated absolute RMS force accuracy = 0.01339603 Coulomb estimated relative force accuracy = 4.0341747e-05 using double precision KISS FFT 3d grid and FFT values/proc = 12167 4096 Dispersion G vector (1/distance)= 0.2970072428385417 Dispersion grid = 32 32 32 Dispersion stencil order = 4 Dispersion estimated absolute RMS force accuracy = 0.00010041223 Dispersion estimated relative force accuracy = 3.0238844e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12167 4096 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Last active /omp style is kspace_style pppm/disp/tip4p/omp SHAKE stats (type/ave/delta/count) on step 0 Bond: 1 0.957198 1.57659e-06 1000 Angle: 1 104.52 0.000118962 500 0 694.749196222926 -3163.18975346158 2068.84447094439 -1094.34528251719 -256.710583229682 0.443051069815869 Per MPI rank memory allocation (min/avg/max) = 10.74 | 10.74 | 10.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 694.7492 -3163.1898 0 -1094.3453 -256.71058 33760.524 500 701.909193075738 -3076.43047245049 2090.16571893064 -986.26475351985 554.556045208657 0.443007992228745 1000 660.792372401341 -2910.37320779631 1967.72684807264 -942.646359723666 -199.143679605945 0.427692045451532 1500 691.626953132249 -2935.17555684489 2059.54696417474 -875.628592670153 -408.659867991791 0.417862169857295 2000 707.7054750666 -2951.37439983895 2107.42605692603 -843.948342912927 -75.8487037984844 0.419934876134259 2500 701.407313690023 -2900.56085853534 2088.67120782093 -811.889650714408 508.365365437992 0.422841505758831 3000 731.902464724707 -3136.61460205942 2179.48056024871 -957.13404181071 -111.115643213832 0.427536374021787 3500 695.567792097275 -3025.37728960787 2071.28210967473 -954.095179933138 652.859182830807 0.438775049890715 4000 723.229658520821 -3304.18675471277 2153.65442434235 -1150.53233037042 168.91755610115 0.454626302566987 4500 716.505371441357 -3282.08554200205 2133.63064565931 -1148.45489634274 -326.303230737939 0.464227554110779 5000 736.42906966588 -3287.80299281237 2192.96001680023 -1094.84297601213 -349.151140744429 0.469259488526521 5500 712.538276791624 -3308.39168056635 2121.81731521369 -1186.57436535267 -542.301432138431 0.472256033110903 6000 698.757302991969 -3094.87393927987 2080.77992847809 -1014.09401080179 542.100092773969 0.466237938069879 6500 707.970969547838 -3087.21393801861 2108.2166541553 -978.997283863311 255.966130268086 0.459786966311031 7000 735.613346733963 -3087.14992314937 2190.53093320187 -896.618989947493 155.234966448412 0.447171275518124 7500 698.469346564759 -2984.04145731502 2079.92244340931 -904.119013905709 -250.610427590877 0.42904149314088 8000 692.42911458861 -3002.52643823612 2061.93566401465 -940.59077422147 125.442808271576 0.42180739697704 8500 711.457024694568 -3076.13516869513 2118.59753110331 -957.537637591817 116.665481702787 0.417961954895368 9000 724.530746312829 -2990.24107260414 2157.52884161314 -832.712230991004 777.566016123475 0.413775353026587 9500 736.28456661714 -2960.16408775633 2192.52971139643 -767.6343763599 564.754932964376 0.402882236031712 SHAKE stats (type/ave/delta/count) on step 10000 Bond: 1 0.95723 2.49787e-06 1000 Angle: 1 104.52 0.000166546 500 10000 671.646994416205 -3016.82466185891 2000.05005889711 -1016.7746029618 251.498712020561 0.384730719737333 10500 678.976465573163 -2923.05582631481 2021.87597242167 -901.179853893137 -43.8630806526799 0.373436258974513 11000 706.766891260972 -3027.17217873782 2104.63111462548 -922.541064112336 285.345943052453 0.371689121974987 11500 708.624393387339 -2937.43515291942 2110.16243877065 -827.272714148769 -393.643436389828 0.364479933620744 12000 697.344867708161 -2948.94616226667 2076.57393739043 -872.372224876245 -598.529675488896 0.362784644482634 12500 726.866659167204 -2875.55321769891 2164.48479121287 -711.068426486042 177.234637034834 0.369112037518371 13000 727.69721971216 -2822.97085291238 2166.95805868919 -656.012794223193 750.536514998366 0.38107924660315 13500 699.686436614023 -3008.2672339496 2083.54672974566 -924.720504203937 104.096510834952 0.390409884827608 14000 703.578877987168 -3050.73809771013 2095.1377554814 -955.600342228726 -128.482827694582 0.395783639974625 14500 701.392794280257 -2961.32575071923 2088.62797149798 -872.697779221249 77.8476789127882 0.399462311716869 15000 668.791249166909 -3069.44295438217 1991.54613719191 -1077.89681719026 253.606284770028 0.399403736091367 15500 685.567117975137 -3048.84684828752 2041.50180985462 -1007.3450384329 -158.313390405178 0.400912105672593 16000 720.417047220067 -2874.46927020676 2145.27894817036 -729.190322036399 425.004286730205 0.401276630440803 16500 708.205348572662 -2895.07704372272 2108.91459486866 -786.162448854062 -106.295144643553 0.392802753851122 17000 729.904182670169 -2961.88664560788 2173.53001751704 -788.356628090841 181.487543450473 0.392201940257417 17500 710.779837613319 -2902.19642536284 2116.58098361185 -785.615441750986 253.392934441225 0.39065954728864 18000 720.653064932357 -2881.22415474814 2145.98176861516 -735.242386132979 415.168911508182 0.379865130172424 18500 736.873477184013 -2893.50707005396 2194.28338650218 -699.223683551775 17.3817164368018 0.362392204980777 19000 710.865281251834 -2795.72785166933 2116.83542017699 -678.892431492334 261.238658096732 0.351277588058706 19500 690.311453179681 -2677.68557654326 2055.62962995083 -622.055946592434 -16.5128930671062 0.345515133419017 SHAKE stats (type/ave/delta/count) on step 20000 Bond: 1 0.957206 2.06572e-06 1000 Angle: 1 104.52 0.000110242 500 20000 690.705562157401 -2809.63323899235 2056.80321918841 -752.830019803937 265.248198111141 0.342740971749594 20500 699.284241985619 -2641.69718478166 2082.34906282105 -559.348121960614 -430.324812518993 0.336464070744529 21000 697.138066296274 -2553.42667971405 2075.95811809925 -477.468561614805 71.8574333959408 0.335009759242353 21500 720.95346854031 -2725.57013713528 2146.87631926271 -578.693817872577 180.233499608713 0.340038772981374 22000 712.62774326982 -2730.90366466545 2122.08373110845 -608.819933556998 186.469815345489 0.351821033069775 22500 682.219835245848 -2695.05396389819 2031.53417346896 -663.51979042923 -303.100216628139 0.367231860570308 23000 690.685230289276 -2886.27886472796 2056.74267435701 -829.536190370953 165.817881795081 0.382928872321702 23500 675.291836590341 -2945.325522354 2010.90377649826 -934.421745855748 143.258692083741 0.390519001655783 24000 701.112044318289 -2914.43326994019 2087.79194605212 -826.641323888071 -275.802924060191 0.392130897041545 24500 718.245457928817 -2923.11252153925 2138.81232608171 -784.300195457545 107.002821041586 0.396409382709656 25000 715.950713557537 -2919.26006181088 2131.9789691947 -787.281092616184 -11.8902219635637 0.400286982119295 25500 713.476936121947 -2905.18389417847 2124.61248241387 -780.571411764601 75.0530056599025 0.410395561374554 26000 698.241226576969 -3027.90762158125 2079.24314103945 -948.664480541803 23.294811327402 0.420837965088233 26500 691.434543807182 -3055.48458068233 2058.97400206052 -996.510578621813 -163.718577103114 0.426837532237439 27000 720.564374147442 -3081.78499341029 2145.71766260252 -936.067330807768 95.9686829240805 0.438298421141668 27500 720.970453481041 -3149.31003584086 2146.92689751586 -1002.383138325 254.378828195331 0.462843370414119 28000 700.286700496509 -3016.5581144016 2085.33421308661 -931.223901314985 807.976065577757 0.477727354569822 28500 718.982833694748 -3275.07095617954 2141.00810519833 -1134.06285098121 -461.850732160676 0.475710511961044 29000 687.595916892038 -3161.7600890418 2047.54322659134 -1114.21686245045 -471.503315881619 0.467367997851711 29500 742.925509371849 -2994.71303105537 2212.30530491224 -782.40772614313 142.36317751456 0.470321106830173 SHAKE stats (type/ave/delta/count) on step 30000 Bond: 1 0.957194 1.73413e-06 1000 Angle: 1 104.52 0.000174794 500 30000 715.028067749639 -3124.18100806477 2129.23148752983 -994.949520534944 234.531743137147 0.474636877385134 30500 715.763479242489 -3186.40605190685 2131.42141737663 -1054.98463453022 522.964419696638 0.478263647212022 31000 707.826714331485 -3206.10758157189 2107.78708675403 -1098.32049481785 314.991434585353 0.478865736351996 31500 702.299973414568 -3210.23267684946 2091.32939605001 -1118.90328079945 -86.7467535251951 0.477449729200423 32000 718.558714834901 -3293.42655499664 2139.74515165626 -1153.68140334038 399.382380526968 0.46640651310152 32500 715.369872416717 -3134.71424967703 2130.2493234618 -1004.46492621523 413.396587459431 0.453890442047434 33000 722.843614564251 -3018.37180006794 2152.50485136058 -865.866948707361 521.950867780401 0.435377420827344 33500 696.389539211542 -2934.98365680035 2073.72913225944 -861.254524540915 -199.652992878339 0.426722890866636 34000 716.451534866677 -3048.94897523193 2133.47032953305 -915.47864569888 192.890175686184 0.417154495988829 34500 694.084202679734 -2945.45305544927 2066.86423372709 -878.58882172218 -64.418200945524 0.410127662772605 35000 682.341977507564 -2986.72094270987 2031.89789226733 -954.823050442543 -98.3120906335401 0.416193740230964 35500 718.200459405935 -3032.08879822245 2138.67832816452 -893.410470057935 260.371237125644 0.418831529806262 36000 714.478316407992 -2991.69473485968 2127.59442190997 -864.100312949715 578.693839755152 0.424864312909832 36500 708.156375304864 -2995.00030912694 2108.76876083983 -886.231548287108 682.491733500769 0.429609661619208 37000 718.71148572944 -2957.58608359547 2140.20007729303 -817.386006302434 296.999630172842 0.43062328825644 37500 676.642709372229 -3098.78778853653 2014.92644496761 -1083.86134356892 -49.261304759567 0.44240775714617 38000 692.822535487767 -3199.54537321212 2063.10720427177 -1136.43816894036 237.993160529437 0.471561602183222 38500 696.179555722778 -3136.11867923039 2073.10383728669 -1063.0148419437 193.73736084021 0.484272709536762 39000 683.155530527684 -3187.86445897612 2034.32051423889 -1153.54394473723 -30.3558302926879 0.489212041665957 39500 700.688962604473 -3375.55147349444 2086.53208095383 -1289.01939254061 54.3555580639964 0.489302630201796 SHAKE stats (type/ave/delta/count) on step 40000 Bond: 1 0.957204 1.25461e-06 1000 Angle: 1 104.52 0.00011467 500 40000 730.595877830892 -3148.92902572431 2175.58976759177 -973.339258132543 -1.05252324999822 0.483708866517007 40500 711.609791674124 -3190.09554500259 2119.05244508193 -1071.04309992065 777.737150249343 0.484413872318012 41000 726.61463990621 -3128.11950997976 2163.73432088845 -964.385189091303 45.2145121715696 0.473657412163919 41500 707.308992813393 -3139.19228434356 2106.24540047931 -1032.94688386425 -17.4063358155441 0.452592042161183 42000 701.544788798029 -3119.6196194448 2089.08058521732 -1030.53903422748 199.137734423145 0.441205390872581 42500 689.563948454438 -3124.88232313682 2053.403688523 -1071.47863461382 -441.90919419548 0.439716735043268 43000 682.803766420525 -3090.29053590729 2033.27302079503 -1057.01751511226 350.742826355783 0.442490553263657 43500 664.448490762704 -3063.36792507876 1978.61414423383 -1084.75378084493 254.689273956834 0.442480212886858 44000 723.570322575081 -3014.3881822665 2154.66886372413 -859.719318542368 -21.6646928204547 0.438726525572988 44500 697.173308976785 -3099.32205134822 2076.06306478377 -1023.25898656446 227.959655608498 0.434548094932575 45000 723.648557669916 -3083.88832475364 2154.90183447712 -928.986490276516 176.888892411399 0.431542612034774 45500 702.204766800668 -3070.59229268496 2091.0458870113 -979.546405673659 136.907076174531 0.434166857280885 46000 684.988563112126 -2996.31990691103 2039.77897226663 -956.540934644409 311.460511000313 0.430754890205004 46500 689.072349383918 -3020.85128099677 2051.93979043647 -968.911490560291 22.769221726008 0.430904877608916 47000 732.51087576299 -3112.36123125593 2181.29230442841 -931.068926827522 3.39976913601097 0.436852731472364 47500 664.316456130036 -3091.11017413217 1978.22096764398 -1112.88920648819 -141.860251041981 0.447488067702008 48000 672.029993035543 -3074.75173772999 2001.19056338463 -1073.56117434535 424.901289893226 0.461493122772238 48500 703.570741368479 -3203.81485024864 2095.11352602036 -1108.70132422829 92.4752901155375 0.472275849445219 49000 694.968210004974 -3062.41071166673 2069.49665658852 -992.914055078205 95.1576374685043 0.473534509766818 49500 679.591572524904 -3068.86792069548 2023.70765588826 -1045.16026480722 -84.8579002877245 0.478143869274657 SHAKE stats (type/ave/delta/count) on step 50000 Bond: 1 0.957178 1.2421e-06 1000 Angle: 1 104.52 0.000143597 500 50000 688.917618187618 -3125.88640934102 2051.4790273558 -1074.40738198522 216.153828201262 0.494643382409955 50500 746.530639095369 -3319.3651862336 2223.04076561675 -1096.32442061685 174.070200382403 0.514672995658806 51000 680.899936531088 -3313.04888359238 2027.60374048237 -1285.44514311 292.144331209393 0.519682675569192 51500 684.965465419638 -3295.67356572727 2039.71019128256 -1255.96337444472 1168.96630008405 0.52008830405131 52000 709.343823271723 -3324.34632575748 2112.30477811646 -1212.04154764101 546.462749119087 0.51065613875045 52500 683.798990478612 -3215.20551337254 2036.2366280955 -1178.96888527704 335.917330753025 0.504179645218847 53000 685.58116936049 -3203.99240814416 2041.54365248078 -1162.44875566338 12.5555252281076 0.501044776350289 53500 671.415381022952 -3168.34216084809 1999.36035376232 -1168.98180708578 -448.631456382911 0.50136011882065 54000 674.793484383788 -3197.5408500781 2009.41976872579 -1188.12108135231 940.011516206117 0.514846392877166 54500 700.120348206336 -3308.938181928 2084.8388443728 -1224.0993375552 205.544666378899 0.535633198662261 55000 717.327659002845 -3516.58738192376 2136.07927760356 -1380.5081043202 476.706748374502 0.551597508906135 55500 717.377882928556 -3357.27059533753 2136.22883587808 -1221.04175945945 551.082644749379 0.555210235713391 56000 703.89140374257 -3404.30136748652 2096.06840381407 -1308.23296367245 217.251317353186 0.553217659016097 56500 684.249774909327 -3330.87833311708 2037.5789871542 -1293.29934596288 -7.35774132646453 0.522960722414841 57000 696.2261353678 -3272.28761936368 2073.24254351562 -1199.04507584806 412.740971956608 0.508058825425228 57500 715.989774790203 -3184.72411189535 2132.09528687548 -1052.62882501986 -225.085018877314 0.497400463402083 58000 732.897264539312 -3280.37070418088 2182.44290422453 -1097.92779995635 353.249936483547 0.496924214733522 58500 712.87566890223 -3152.96807772542 2122.82201130598 -1030.14606641944 124.637849920353 0.500964790799768 59000 710.049403171042 -3309.12896325428 2114.40587457177 -1194.72308868251 309.14529079367 0.511580911740412 59500 754.641043794401 -3355.16180781894 2247.19216587736 -1107.96964194159 732.805497486355 0.523250729909428 SHAKE stats (type/ave/delta/count) on step 60000 Bond: 1 0.957205 1.258e-06 1000 Angle: 1 104.52 9.97069e-05 500 60000 712.791303689503 -3279.47353420861 2122.57078610868 -1156.90274809993 888.628353959235 0.521947581584679 60500 699.525013739701 -3194.68805853213 2083.06603999051 -1111.62201854163 276.602772998225 0.514491931870812 61000 685.231134091579 -3325.58468965923 2040.501307222 -1285.08338243722 -196.324467205836 0.498410353365365 61500 660.387077555027 -3160.42921101898 1966.51994922849 -1193.90926179049 366.427098023382 0.484263405158773 62000 689.286847201828 -3296.37176312046 2052.57852831055 -1243.7932348099 -115.193018280041 0.46127083223013 62500 726.611586160506 -3114.43259068992 2163.7252273552 -950.707363334715 -336.512263774987 0.445042736747923 63000 699.519368700523 -3129.12339051727 2083.04923002778 -1046.07416048949 108.641928291596 0.439778545521286 63500 670.242117270168 -3132.90393267751 1995.8665746531 -1137.03735802441 -163.618281130641 0.432859982888394 64000 702.060248806524 -3041.58403094339 2090.61553710264 -950.968493840752 185.024669149289 0.429268667743183 64500 711.913822457692 -3024.41204654735 2119.95779683909 -904.454249708259 528.058169439072 0.428048166692201 65000 690.555813686822 -2907.79141051007 2056.35729381408 -851.434116695988 615.007131592037 0.426795912717504 65500 733.808603888757 -2927.89363675233 2185.15671718683 -742.736919565498 -169.598233062108 0.424654651010284 66000 686.943161466675 -2955.60699195731 2045.59943239916 -910.007559558147 22.7379976608179 0.421579664996701 66500 693.370549228149 -3008.56223623226 2064.73909561177 -943.823140620489 -5.07126236581523 0.424099633927333 67000 676.661083360188 -3074.16641779168 2014.98115956621 -1059.18525822547 74.4562230202982 0.431376135839002 67500 720.865100866964 -2950.56438201096 2146.61317542115 -803.951206589811 473.035034238394 0.443208207305452 68000 690.289875086801 -3013.59004525316 2055.56537407491 -958.024671178257 158.734751168281 0.456406147765121 68500 721.702801415764 -3166.73945447775 2149.10770460969 -1017.63174986806 100.132881364859 0.473098269817784 69000 674.688200357946 -3129.56955046928 2009.10625087513 -1120.46329959414 415.397027079947 0.484241839724634 69500 690.276270596445 -3263.42978685719 2055.52486222573 -1207.90492463146 160.264718304391 0.48514923541153 SHAKE stats (type/ave/delta/count) on step 70000 Bond: 1 0.957205 1.62708e-06 1000 Angle: 1 104.52 0.00010965 500 70000 704.003425800633 -3165.80251366608 2096.4019863741 -1069.40052729198 480.962562276373 0.481629167932885 70500 716.077404192561 -3171.2754375196 2132.3562322721 -1038.9192052475 6.57951373550204 0.473655388245719 71000 712.525269184319 -3099.61692675323 2121.77858078031 -977.838345972922 205.13966798563 0.468848408839245 71500 710.761576436204 -3081.92266684253 2116.52660494469 -965.396061897846 51.6650214671007 0.464969088816773 72000 719.326355867837 -3147.86856868498 2142.03105556993 -1005.83751311505 182.916255218999 0.457937256797227 72500 691.432769111711 -3014.49899578671 2058.96871732045 -955.530278466266 -63.7712703554229 0.432631704132429 73000 699.500784230092 -2926.43218147841 2082.99388864832 -843.438292830089 4.16632954262215 0.415664090887568 73500 680.216625133943 -2995.26908158499 2025.56895582396 -969.700125761022 30.2397977689458 0.408581694572371 74000 701.676078010051 -3015.76704169745 2089.47154207177 -926.295499625684 523.007225483213 0.401208316058922 74500 741.977548008942 -3032.80975564217 2209.48243784743 -823.327317794739 2.0462789999575 0.39408644526518 75000 684.206949851532 -2883.88222366149 2037.45146144489 -846.4307622166 -180.918216971394 0.390598786534258 75500 687.53973408356 -2855.57017254487 2047.37592378147 -808.194248763403 22.348683531198 0.389439134279739 76000 719.090870615787 -3030.37936384165 2141.32982070079 -889.049543140855 528.155399690982 0.396020796242115 76500 732.361695359406 -2939.51956944076 2180.84807066059 -758.671498780166 477.248964497832 0.401353621058239 77000 699.108117168609 -2895.3521505742 2081.82459319107 -813.527557383121 516.73921873725 0.405565444712197 77500 731.252251875442 -3032.87748246623 2177.54433741397 -855.333145052253 197.476998073059 0.415263663699237 78000 696.952130257274 -2996.94822066298 2075.40443232555 -921.543788337425 210.03839840687 0.426431394189989 78500 702.104953465295 -3079.3467640905 2090.74865994269 -988.598104147809 303.166755254258 0.439863660609264 79000 716.634432827232 -3159.8374057984 2134.01496842791 -1025.82243737049 383.996588333765 0.449814963082512 79500 722.977647448117 -3229.68850345624 2152.90397840126 -1076.78452505497 135.142659869992 0.451932323373965 SHAKE stats (type/ave/delta/count) on step 80000 Bond: 1 0.957201 2.43692e-06 1000 Angle: 1 104.52 0.000208571 500 80000 700.573416042804 -3082.61964261163 2086.18800302392 -996.431639587712 136.645253771055 0.448044838801509 80500 678.780877436827 -3144.70572729733 2021.2935443503 -1123.41218294703 -7.59017807607312 0.450550701157641 81000 709.29635487408 -3259.47221060673 2112.16342533399 -1147.30878527275 411.5283587939 0.470421814090774 81500 715.632295047246 -3305.07402124676 2131.03077324421 -1174.04324800255 183.830456442462 0.491398403841572 82000 715.490883655567 -3342.14495469163 2130.60967426721 -1211.53528042442 691.915981500478 0.50974772479118 82500 708.810712778651 -3417.1240235666 2110.71726610207 -1306.40675746453 345.846131418224 0.512892488381141 83000 683.79388264905 -3295.12672035018 2036.22141785128 -1258.9053024989 474.369527457453 0.505103114494268 83500 713.986291865552 -3341.30519903199 2126.12925684071 -1215.17594219127 522.603708479236 0.489301228042501 84000 689.771042976142 -3314.33751208383 2054.02038064516 -1260.31713143867 727.792803429722 0.476938112155667 84500 714.820878448548 -3186.68286296151 2128.61451317083 -1058.06834979068 459.247656384318 0.470644974476011 85000 700.598530642077 -3160.78932182868 2086.26279001198 -1074.52653181669 154.306219361381 0.463432766230811 85500 706.316162284176 -3170.75578074149 2103.28892069909 -1067.4668600424 417.41429687049 0.464781959593182 86000 724.485493663733 -3142.83809224933 2157.39408695147 -985.444005297857 416.693793118163 0.472797904692428 86500 704.93286362302 -3231.11515956783 2099.16969349832 -1131.94546606952 662.50869684346 0.486881981935926 87000 676.845696832763 -3369.42029365724 2015.53090696294 -1353.8893866943 172.608531954503 0.501414022599487 87500 688.508692226339 -3388.24384241697 2050.26131567133 -1337.98252674565 319.131194427504 0.529659537868828 88000 676.391483552472 -3361.65837037349 2014.17833737571 -1347.48003299778 108.288349861132 0.546877139615894 88500 715.474218233845 -3497.31976643303 2130.56004748711 -1366.75971894592 337.129492641818 0.559083794702209 89000 696.888453324084 -3453.42541011103 2075.21481329199 -1378.21059681904 787.26831343694 0.569126879644987 89500 727.583203922282 -3523.02902112016 2166.61853913628 -1356.41048198389 157.41901810639 0.569059229884494 SHAKE stats (type/ave/delta/count) on step 90000 Bond: 1 0.957217 2.27206e-06 1000 Angle: 1 104.52 0.000144121 500 90000 705.051392567922 -3403.82736664083 2099.52265245622 -1304.3047141846 233.9570939585 0.562141902763961 90500 669.147309619231 -3360.09002630457 1992.60642441802 -1367.48360188655 212.427508852453 0.541759993773385 91000 709.63050081333 -3280.31113053157 2113.1584548823 -1167.15267564927 -499.868668552373 0.507014039899969 91500 744.51054857808 -3158.62150562921 2217.02528100702 -941.596224622192 598.351537345569 0.497009712418835 92000 712.252538084567 -3273.51034610722 2120.96643413682 -1152.5439119704 210.086803426405 0.492728400928352 92500 727.276246417588 -3144.82030645836 2165.70447210337 -979.11583435499 -49.5183519338863 0.486271376670578 93000 705.337381373719 -3132.00326332527 2100.37427828442 -1031.62898504085 121.644168831449 0.480128629509165 93500 688.488738377221 -3179.86818401392 2050.20189651598 -1129.66628749794 125.864032577276 0.477539989998484 94000 707.221292032715 -3216.91124264673 2105.98424253024 -1110.9270001165 108.245227100704 0.485873829523848 94500 689.406110391873 -3204.88939688381 2052.93367372512 -1151.95572315869 280.212667972812 0.503178138962757 95000 692.346090922776 -3267.25671049306 2061.68843371492 -1205.56827677813 1079.14534488756 0.526645342759317 95500 744.63827832096 -3430.95506561801 2217.40563837018 -1213.54942724783 117.380098682748 0.538727028131569 96000 688.493526103201 -3343.17795981556 2050.21615354639 -1292.96180626917 713.314782861449 0.540331603248086 96500 694.189569485243 -3349.88492954266 2067.17799808146 -1282.7069314612 199.151464020357 0.537172279637305 97000 706.156142627054 -3363.53501355139 2102.81240948514 -1260.72260406625 1036.9283656272 0.529080788424235 97500 719.947462542815 -3375.32473102559 2143.8806051878 -1231.44412583779 114.708529850142 0.514699736860954 98000 702.928262870655 -3168.43624165055 2093.20033476349 -1075.23590688705 -244.488670850622 0.502094338005225 98500 716.052540619221 -3241.78417772696 2132.2821927964 -1109.50198493056 371.646177161193 0.504752675213343 99000 724.875894037738 -3280.98892693482 2158.55663260047 -1122.43229433435 508.362917076663 0.513472497620208 99500 676.165391781481 -3390.17464978555 2013.50507468914 -1376.66957509641 517.862159131975 0.525180116759077 SHAKE stats (type/ave/delta/count) on step 100000 Bond: 1 0.957182 1.30168e-06 1000 Angle: 1 104.52 0.000132443 500 100000 693.14507464679 -3282.36819169648 2064.06767081054 -1218.30052088594 91.9873084786192 0.532090495694415 100500 734.197691975319 -3385.83609334238 2186.31535506791 -1199.52073827448 610.505045518146 0.553950170633403 101000 705.421736869967 -3488.4204203099 2100.6254745477 -1387.7949457622 1747.78631865886 0.587099813687628 101500 700.993742481037 -3546.2593710716 2087.43966338201 -1458.81970768959 -132.164944037556 0.590995864792569 102000 701.148523598808 -3462.84835036607 2087.9005751203 -1374.94777524576 826.380594878184 0.585671485359731 102500 689.369026669204 -3414.05876922131 2052.82324473143 -1361.23552448988 189.640860478988 0.570811458867131 103000 686.974917802916 -3387.70380261892 2045.69399734577 -1342.00980527315 -652.64926601434 0.557485008398926 103500 698.797727833359 -3274.5205331073 2080.9003067528 -1193.6202263545 432.765854618087 0.550414933230281 104000 724.608241795892 -3327.40295906012 2157.75960992857 -1169.64334913155 -53.0129023616389 0.541528037087724 104500 684.665756066725 -3350.24152431363 2038.81770800797 -1311.42381630567 589.683125123861 0.533594214828893 105000 691.77469506621 -3326.58665565668 2059.98691442565 -1266.59974123102 -550.939250001361 0.533183138329506 105500 700.898262135727 -3307.25976143237 2087.15533921791 -1220.10442221446 625.002887752173 0.527146019061213 106000 705.125357672282 -3133.26405389838 2099.74290790672 -1033.52114599166 371.963716491763 0.511328592733167 106500 707.306240374136 -3208.23363540116 2106.2372041852 -1101.99643121595 480.207443061693 0.506670271898806 107000 713.045159628327 -3181.85517722235 2123.32672574605 -1058.5284514763 -282.829633953714 0.502908322787614 107500 682.354629902765 -3349.75477168303 2031.93556893971 -1317.81920274332 311.964719030331 0.510065275361331 108000 697.866563587153 -3327.19887228682 2078.12745863325 -1249.07141365357 -159.938621751427 0.519002469513797 108500 711.751043984196 -3287.20548881633 2119.47307034108 -1167.73241847526 174.031179478207 0.527710660010656 109000 699.213796866463 -3331.23419160282 2082.13928928541 -1249.09490231741 294.057842707733 0.533088917504922 109500 676.807852416778 -3394.40199147827 2015.41821275444 -1378.98377872382 -91.0335975014082 0.543481863386093 SHAKE stats (type/ave/delta/count) on step 110000 Bond: 1 0.957193 1.57348e-06 1000 Angle: 1 104.52 0.000107853 500 110000 693.500063223339 -3450.87887466452 2065.12476617363 -1385.75410849089 402.560748524085 0.558268383445351 110500 704.415184380007 -3269.74179803289 2097.62813311156 -1172.11366492133 172.633485270969 0.547706738627901 111000 648.937657042456 -3268.29860461661 1932.42553004567 -1335.87307457094 -256.372109111029 0.535138907488232 111500 707.593315467552 -3323.09912149498 2107.09206479244 -1216.00705670254 252.869700438677 0.529688192974915 112000 694.867714231531 -3257.94212395005 2069.19739733587 -1188.74472661418 -321.073942063154 0.525188583807055 112500 705.378897013807 -3296.80265326628 2100.4979047714 -1196.30474849488 480.329638260974 0.530447793831791 113000 750.284954603286 -3401.25786394794 2234.22047611222 -1167.03738783572 -139.352518004604 0.536788806468579 113500 714.283071034711 -3313.4325401207 2127.01301452845 -1186.41952559225 739.551832127261 0.537629549877057 114000 728.738248794651 -3312.65457466711 2170.05806553067 -1142.59650913644 244.550878623937 0.533763272801787 114500 694.282021803201 -3335.95123315044 2067.45330529717 -1268.49792785327 256.15286824848 0.520729676865213 115000 724.764989483509 -3263.34112792165 2158.22637777605 -1105.11475014561 450.631711595151 0.497790436214861 115500 669.187260479099 -3240.00921566121 1992.7253912567 -1247.28382440451 -70.904900339278 0.485984773185695 116000 678.993743856877 -3086.53922400521 2021.92742420013 -1064.61179980508 240.11271063046 0.483982394479809 116500 728.0132882981 -3234.71085399371 2167.89925696623 -1066.81159702748 110.778353549007 0.484970866040466 117000 722.665657469149 -3156.19611864389 2151.97492551932 -1004.22119312457 425.661410307325 0.495991386624944 117500 731.408641743855 -3258.74152032057 2178.01003973696 -1080.7314805836 -183.220154284485 0.502252499131157 118000 708.017281774634 -3310.69794057189 2108.35456405842 -1202.34337651347 -59.3479249965252 0.509957355995182 118500 713.646064228345 -3362.92180526246 2125.1161170344 -1237.80568822806 481.296493959161 0.523881759672896 119000 680.9811964138 -3362.77481754229 2027.84571853715 -1334.92909900514 382.586866924224 0.544717867509622 119500 710.69076633154 -3410.43408887312 2116.31574454453 -1294.11834432858 761.838998024407 0.565665497641186 SHAKE stats (type/ave/delta/count) on step 120000 Bond: 1 0.957197 1.86026e-06 1000 Angle: 1 104.52 0.000136274 500 120000 727.119582123239 -3561.47453441142 2165.23795258681 -1396.23658182461 55.8690207836734 0.574432642508523 120500 712.121159663494 -3397.53090563974 2120.57521163305 -1276.95569400668 119.922848559769 0.570848921246272 121000 715.657410289936 -3338.45278393599 2131.10556214826 -1207.34722178773 -872.634064357904 0.562442292750738 121500 700.723178246591 -3391.60971832126 2086.63396929339 -1304.97574902786 342.232716310012 0.560761371423877 122000 726.877112870696 -3337.80638281191 2164.51592055679 -1173.29046225512 604.161797005266 0.542989205302353 122500 696.503683861304 -3178.2423997013 2074.06903553508 -1104.17336416622 122.09333022123 0.522638484060255 123000 742.100119770357 -3367.63038411082 2209.84743562257 -1157.78294848826 62.8267175530692 0.511123198869609 123500 708.098964347726 -3236.52731706019 2108.59780081297 -1127.92951624722 833.195729870634 0.506369403895334 124000 729.635053827988 -3237.79907737475 2172.72859778148 -1065.07047959328 -116.750753391217 0.497242719453043 124500 708.392921404301 -3254.23678742456 2109.47315473133 -1144.76363269323 409.687505554636 0.496672605264114 125000 726.863981882643 -3191.18531702656 2164.47681871662 -1026.70849830994 171.493180821333 0.495084317843014 125500 691.875318309698 -3084.29247167337 2060.28655326233 -1024.00591841104 666.485529019139 0.488752088017686 126000 702.181189135615 -3230.19838720489 2090.9756767509 -1139.222710454 -105.854127884815 0.477132619031762 126500 713.250130149149 -3135.37291063867 2123.93709295628 -1011.43581768239 -392.450975155151 0.457807971352019 127000 695.610749412219 -3031.80221295335 2071.41002922324 -960.392183730111 -177.900285358754 0.447522087177325 127500 697.088695449437 -3107.63943129009 2075.81110014793 -1031.82833114216 87.6596971764453 0.441587709428605 128000 712.200618879825 -3124.69532241471 2120.81182761083 -1003.88349480388 86.4174217704098 0.438294077498326 128500 684.887495423531 -3138.8524110868 2039.47800994831 -1099.37440113849 -328.358885767896 0.444294310337319 129000 707.835772822162 -3117.80542329186 2107.81406139244 -1009.99136189942 -151.412760542904 0.458244736656807 129500 710.935569704817 -3198.51167694933 2117.04472718752 -1081.46694976181 394.552294611052 0.470982101968459 SHAKE stats (type/ave/delta/count) on step 130000 Bond: 1 0.957174 1.32615e-06 1000 Angle: 1 104.52 9.06413e-05 500 130000 717.316216072374 -3123.94324864438 2136.04520251061 -987.898046133777 95.4116317538264 0.485897129937744 130500 721.702690215165 -3160.90419459248 2149.1073734733 -1011.79682111919 938.979988538883 0.506587246931529 131000 697.397113040991 -3306.54813360087 2076.72951507018 -1229.81861853069 -314.054119888932 0.515643168334218 131500 676.987875510639 -3288.86964025033 2015.95429078721 -1272.91534946312 83.8246986224088 0.5183924676309 132000 673.909292111265 -3341.86301699879 2006.78679512293 -1335.07622187586 607.558868092485 0.518104313911265 132500 706.267909627284 -3290.42134181956 2103.14523252649 -1187.27610929307 170.258980017106 0.516717168978642 133000 710.783616593114 -3351.33685424735 2116.59223676838 -1234.74461747897 590.514992622997 0.517565654415324 133500 708.116088720868 -3340.00621546735 2108.64879427203 -1231.35742119532 97.300084859313 0.508102844922474 134000 702.386077549069 -3162.3317888337 2091.58579945941 -1070.74598937429 197.920136511965 0.484012855775901 134500 713.787450410995 -3298.3310442127 2125.53714094322 -1172.79390326948 203.689165335765 0.474442512594596 135000 688.372110993623 -3187.76040440693 2049.85460008292 -1137.90580432401 544.52020313255 0.471989963486216 135500 712.677873033684 -3121.78708618855 2122.23300898508 -999.554077203476 396.777138597448 0.463113416141468 136000 669.022065747226 -3116.42374476525 1992.23346955384 -1124.19027521141 -223.882142865268 0.453645471233217 136500 695.262016987152 -3067.3231927412 2070.37156361095 -996.951629130243 -465.070988739468 0.438739702963772 137000 739.827198215739 -3001.24908822706 2203.07906335711 -798.170024869952 -300.537604763426 0.4272855415359 137500 704.630438837626 -2910.05131480804 2098.26912412948 -811.782190678552 232.21522859057 0.426611258042873 138000 704.363192646808 -3042.49897399944 2097.4733106082 -945.025663391244 150.311632789377 0.430834347058922 138500 703.695782470838 -3179.58825193753 2095.48587707116 -1084.10237486637 -207.713221727589 0.440745718171121 139000 701.062404601135 -3132.05484739238 2087.64412745092 -1044.41071994147 211.462135557288 0.450294945010607 139500 697.894316295239 -3085.36493180092 2078.21010145888 -1007.15483034204 371.889545690621 0.454542245093167 SHAKE stats (type/ave/delta/count) on step 140000 Bond: 1 0.957191 2.25306e-06 1000 Angle: 1 104.52 0.000243397 500 140000 713.776404540453 -3111.61548343555 2125.50424822694 -986.111235208607 -140.134684246215 0.45341477030617 140500 697.206183753215 -3081.83603473169 2076.16096025427 -1005.67507447742 299.968936031977 0.455946016606444 141000 699.812335726666 -3106.80921939607 2083.92163580457 -1022.8875835915 403.427867851132 0.460866526180656 141500 725.809914851192 -3145.09152392232 2161.3379870895 -983.753536832819 189.47268008001 0.459254178267462 142000 723.238212038917 -3015.0730515379 2153.67989525865 -861.393156279259 466.673933543522 0.461641331042038 142500 691.804831243102 -3098.1499451302 2060.07665481438 -1038.07329031582 138.966563712208 0.483362015698649 143000 692.830688819622 -3259.88241280188 2063.13148350177 -1196.75092930011 135.277514055017 0.497388564734836 143500 700.172131688951 -3274.51436759022 2084.99304674148 -1189.52132084874 -420.633666520618 0.499177900990604 144000 711.465112875161 -3338.76707828338 2118.62161632398 -1220.1454619594 536.198991536615 0.504770248860578 144500 690.006864230035 -3301.28320524954 2054.72261607041 -1246.56058917913 37.6670581267184 0.517101889695326 145000 713.418316219958 -3362.6246277192 2124.43792235568 -1238.18670536351 180.412497686709 0.535433339920559 145500 703.08762040559 -3432.58641430253 2093.67487429063 -1338.9115400119 -11.5852979748507 0.546432088751633 146000 729.98086212305 -3390.03810429037 2173.75835583393 -1216.27974845644 348.08632782717 0.551049229211049 146500 715.178969768921 -3434.12649337147 2129.68084797521 -1304.44564539626 924.721652206614 0.543722577750749 147000 729.858000114525 -3310.97065275986 2173.39249375246 -1137.5781590074 -336.06198571469 0.530639782447503 147500 699.273988328579 -3245.59484318732 2082.3185291813 -1163.27631400602 143.377018777614 0.529688036567607 148000 691.79046851712 -3362.20696592415 2060.03388506899 -1302.17308085516 254.682174571063 0.525303713885767 148500 702.063329104927 -3385.74771550871 2090.62470970529 -1295.12300580342 -269.456885432066 0.522786009540599 149000 683.255663114275 -3409.31478212987 2034.61869198311 -1374.69609014676 808.778406342647 0.524823590531035 149500 706.071642560708 -3238.8025981035 2102.5607827168 -1136.24181538669 55.3726380364577 0.515921926599368 SHAKE stats (type/ave/delta/count) on step 150000 Bond: 1 0.957209 1.41161e-06 1000 Angle: 1 104.52 0.00010553 500 150000 715.962954824723 -3259.05494292401 2132.01542159806 -1127.03952132595 696.447041661525 0.509391821532241 150500 711.644845624519 -3208.62026920116 2119.1568297604 -1089.46343944076 332.109972109239 0.50107898857192 151000 697.05261729343 -3213.0227112297 2075.70366556005 -1137.31904566965 34.5370743879827 0.490797051172905 151500 704.429851236371 -3139.65587563411 2097.67180850529 -1041.98406712882 346.109996350895 0.483438959094079 152000 718.689081304879 -3224.090343721 2140.13336074247 -1083.95698297853 115.713644806603 0.480929505269288 152500 714.907978242035 -3262.47606435347 2128.87388148267 -1133.6021828708 642.913560194358 0.472597119149901 153000 712.377865603029 -3250.14088802187 2121.33963808587 -1128.801249936 288.207657030192 0.460971413182035 153500 701.437855365842 -3064.69351938034 2088.76215571622 -975.931363664115 703.51290936225 0.449623721168171 154000 705.948569520265 -3108.00904316971 2102.19429221832 -1005.81475095139 125.452531097591 0.434833538872707 154500 672.609662930043 -2963.37093896667 2002.916721346 -960.454217620673 592.395903717443 0.420873321834924 155000 680.571697273477 -3013.93017780599 2026.62630002336 -987.30387778263 198.61026787278 0.415351153079661 155500 695.818489897502 -3048.55946515551 2072.02864491463 -976.53082024088 206.791831742832 0.412614416987278 156000 685.202657703079 -2938.8237994583 2040.41650939968 -898.407290058615 174.493308562183 0.413117144861286 156500 703.927787602396 -3014.63922666184 2096.17674873573 -918.462477926114 285.81546632052 0.418454171016647 157000 694.50719021985 -3138.35403960913 2068.12381839219 -1070.23022121695 -89.7670436552485 0.425249137333384 157500 728.23661351616 -3125.01579237517 2168.56428133059 -956.451511044579 272.808400144544 0.432224440269152 158000 732.285818547744 -3086.10414512897 2180.62212247219 -905.482022656778 -240.44422439282 0.432660146102399 158500 717.967281678791 -3115.42174416833 2137.98396471052 -977.437779457807 432.43419306835 0.443094256491852 159000 696.4399463346 -3201.75273872022 2073.87923606438 -1127.87350265584 247.307321885992 0.46441040787037 159500 697.874312113869 -3241.84112436055 2078.15053242267 -1163.69059193788 371.474178636809 0.470578548118803 SHAKE stats (type/ave/delta/count) on step 160000 Bond: 1 0.957202 1.40455e-06 1000 Angle: 1 104.52 0.000140926 500 160000 714.370123430999 -3237.91951034446 2127.27224169952 -1110.64726864494 9.6521732016291 0.466761156803041 160500 683.459166249376 -3158.48307311092 2035.22468956924 -1123.25838354168 62.564182592557 0.464718240782431 161000 684.05345957693 -3124.83284995057 2036.99439361714 -1087.83845633344 535.561707795313 0.458008899211812 161500 689.24145670774 -3115.40597441092 2052.44336317004 -1062.96261124088 376.247042021441 0.452407576485268 162000 694.808943628434 -3030.87148176148 2069.02238851552 -961.849093245959 145.026654653394 0.446031452739613 162500 728.039358871547 -3061.3463290006 2167.97689068214 -893.369438318452 204.315207128786 0.431873427852899 163000 742.714300216222 -3082.42484184392 2211.67636011287 -870.748481731049 36.160286342945 0.414323409838136 163500 714.482609287727 -2884.08075643385 2127.60720537276 -756.47355106109 28.1526010272951 0.399265995290721 164000 702.127088633385 -2883.45635090003 2090.81457469346 -792.641776206569 318.577300390762 0.39458410189468 164500 710.85701060653 -3000.14024885841 2116.81079160757 -883.329457250843 126.947717696924 0.394045440893055 165000 676.686539202346 -3017.65521575396 2015.05696271732 -1002.59825303664 -21.4840546527449 0.396629607994336 165500 692.127377043837 -3018.95619642609 2061.03714113104 -957.919055295058 -170.559760615707 0.402654569961777 166000 652.358994670866 -3015.72211579025 1942.61368927529 -1073.10842651496 135.586761825345 0.412808609071222 166500 688.332113826029 -3080.2618230242 2049.73549534774 -1030.52632767646 -117.707732491304 0.438562396792524 167000 707.299711435744 -3111.46592301917 2106.21776212156 -1005.24816089761 270.216520197526 0.453890982427783 167500 693.174463663688 -3157.96630782327 2064.15518628439 -1093.81112153888 -12.1159218825982 0.457973299079658 168000 698.804024724398 -3145.69548994603 2080.91905781905 -1064.77643212698 225.256256237894 0.45896175643624 168500 709.507832893248 -3174.90130930017 2112.79317076307 -1062.1081385371 174.762513938055 0.465919690271469 169000 709.886363440931 -3125.29753398945 2113.92037009618 -1011.37716389328 -436.430106598316 0.469912914434494 169500 689.956295448386 -3283.98304282451 2054.57203087378 -1229.41101195073 621.263060311072 0.485370360240784 SHAKE stats (type/ave/delta/count) on step 170000 Bond: 1 0.957171 1.67334e-06 1000 Angle: 1 104.52 0.000110734 500 170000 675.996065609699 -3330.1543055173 2013.00085026372 -1317.15345525358 -136.532696875355 0.498777798966259 170500 703.942116945938 -3386.86352292074 2096.21941907392 -1290.64410384682 285.932315664872 0.515192643233827 171000 704.442587373073 -3447.46378247107 2097.70973454557 -1349.7540479255 366.608030026134 0.521052239105423 171500 648.349713000905 -3298.52692126069 1930.67473308728 -1367.85218817341 351.093330260206 0.51384333825922 172000 727.968768882709 -3255.4109993503 2167.76668574934 -1087.64431360096 42.9001447451749 0.500255977560242 172500 705.191828009169 -3204.7380899093 2099.9408452195 -1104.79724468981 399.164427870598 0.494854365684999 173000 695.418910379389 -3278.50606580811 2070.83876534191 -1207.66730046619 -143.68527259778 0.495909032418101 173500 693.963570646282 -3209.82980603342 2066.50501213061 -1143.32479390281 -64.8125591360685 0.494728946391712 174000 707.823638260609 -3244.3567649495 2107.77792674023 -1136.57883820927 396.724275779675 0.492918452861495 174500 694.569878276534 -3314.69680970928 2068.31049272038 -1246.38631698891 -6.95057889497037 0.490440524064913 175000 696.74736030635 -3297.58621886648 2074.79466237823 -1222.79155648826 245.693144142776 0.486852279805131 175500 726.293961473022 -3202.96058341415 2162.77939527348 -1040.18118814066 51.569992257401 0.486835798684745 176000 691.041369499049 -3090.83323141451 2057.80319610936 -1033.03003530515 -247.52850483741 0.480082016954905 176500 664.541875241452 -3194.26619365769 1978.8922272652 -1215.37396639249 822.208487202645 0.48409701290448 177000 725.46558651372 -3259.84354307117 2160.31263609803 -1099.53090697314 772.693247450783 0.484558989302339 177500 711.955574244171 -3153.3097530258 2120.08212652969 -1033.22762649612 -45.0438857170357 0.480899475287333 178000 702.953802057415 -3200.5358332019 2093.2763861006 -1107.25944710131 123.00813360819 0.477532501416757 178500 731.842991204004 -3157.23000713832 2179.30345825975 -977.926548878567 146.943666972734 0.476385449832127 179000 703.966267692239 -3218.23155114065 2096.29133587242 -1121.94021526823 373.665776998674 0.485528715331766 179500 709.853179259884 -3326.50051744365 2113.82155327155 -1212.6789641721 102.320203069615 0.503154975395575 SHAKE stats (type/ave/delta/count) on step 180000 Bond: 1 0.957178 1.5321e-06 1000 Angle: 1 104.52 0.000144452 500 180000 691.94205239553 -3297.50773355658 2060.48527597442 -1237.02245758216 176.269218306582 0.521945794125621 180500 717.891234323748 -3316.88029735107 2137.75750867305 -1179.12278867801 382.055017646859 0.530703973193624 181000 717.545344442961 -3288.47521408327 2136.72750767224 -1151.74770641103 216.597075537368 0.530690497822863 181500 704.35402908921 -3274.11329593875 2097.44602309844 -1176.66727284031 258.213353107009 0.523511215957506 182000 700.336631208847 -3305.56009071026 2085.48289822178 -1220.07719248847 409.320915964372 0.52010275678354 182500 708.390102442339 -3386.1288076949 2109.46476034397 -1276.66404735093 743.341241505551 0.517060911258709 183000 675.812677054635 -3207.08630218725 2012.45475046218 -1194.63155172507 310.500458274531 0.48179899558941 183500 701.866065666957 -3172.26840452955 2090.03729287173 -1082.23111165782 749.860747449469 0.463889422511255 184000 721.758355009112 -3132.00609979551 2149.27313372435 -982.732966071162 220.613388153767 0.458491855157549 184500 718.415428531437 -3074.68937589266 2139.31846951212 -935.370906380537 282.736181892049 0.460949356852675 185000 722.245112375448 -3176.36771062038 2150.72261404258 -1025.6450965778 424.119971935834 0.464631246376226 185500 714.317531772554 -3190.44525290731 2127.11563272122 -1063.32962018609 -96.0813856293102 0.465816555513184 186000 660.079084424543 -3248.310873898 1965.60279827883 -1282.70807561917 352.397897156097 0.473870334328006 186500 710.961167486921 -3311.08014687451 2117.12095301154 -1193.95919386297 -118.382537482226 0.486575958617286 187000 703.080545836087 -3337.46428458588 2093.65380743071 -1243.81047715517 -264.070644422392 0.506659320000955 187500 701.187555785659 -3300.47123980348 2088.01680630761 -1212.45443349588 -162.115559108256 0.522152310104558 188000 706.61950035533 -3299.72748488298 2104.19220967696 -1195.53527520602 742.068894260648 0.529642169064479 188500 725.833820579621 -3309.38861604469 2161.40917426662 -1147.97944177807 646.39389382948 0.526075623111249 189000 741.525098767004 -3257.97603275061 2208.1351212652 -1049.84091148541 481.958403143176 0.518190816696541 189500 724.935058543345 -3218.60967829793 2158.73281439524 -1059.87686390269 839.234573490442 0.515375725794227 SHAKE stats (type/ave/delta/count) on step 190000 Bond: 1 0.957197 1.34311e-06 1000 Angle: 1 104.52 0.000132513 500 190000 667.427293223078 -3084.42733807469 1987.48450930036 -1096.94282877432 802.212842280868 0.51174553066464 190500 711.377738453508 -3341.72041146062 2118.36143021636 -1223.35898124426 59.0217118315682 0.51349102850556 191000 694.729896084334 -3306.09614909732 2068.78699842736 -1237.30915066997 195.398133902341 0.508717888614105 191500 713.735933207584 -3255.5464344021 2125.38373150854 -1130.16270289356 -495.238600012532 0.505961784043515 192000 682.291000513868 -3288.17952487916 2031.74609148494 -1256.43343339422 891.286808090402 0.506987843347103 192500 683.785341117 -3314.19528753676 2036.19598262739 -1277.99930490938 245.120811623038 0.493568286994606 193000 678.37648502418 -3182.35546776684 2020.08933279951 -1162.26613496734 94.6815193326258 0.467508172016529 193500 672.914410161066 -3165.68198939195 2003.82420656133 -1161.85778283062 297.748203149692 0.454132496955795 194000 712.322661574443 -3001.40174967708 2121.17524991538 -880.2264997617 53.850940966872 0.452616119126445 194500 704.044335393929 -3065.89336409506 2096.52380815721 -969.369555937857 231.518113806255 0.457198189332228 195000 731.755715085568 -3146.81584260715 2179.04356488232 -967.772277724821 454.004471922095 0.468005335732212 195500 723.051203817703 -3201.53161107846 2153.1230167094 -1048.40859436905 649.505398336537 0.481884546165631 196000 704.579466063111 -3155.83434160912 2098.11733591109 -1057.71700569802 547.883550894112 0.482421978801052 196500 714.75580738508 -3155.37126296738 2128.42074265536 -1026.95052031201 235.906516133608 0.484292382049945 197000 665.239391133422 -3171.52887161244 1980.96931048364 -1190.5595611288 -207.29851843565 0.485516025112152 197500 664.047643935691 -3240.14209939848 1977.42049083161 -1262.72160856687 320.773043874946 0.490337297881163 198000 691.900461064721 -3301.07381198233 2060.36142409341 -1240.71238788892 -8.77733447457205 0.495022003807242 198500 686.163700931263 -3317.90159389353 2043.27833202542 -1274.62326186811 344.88181430275 0.495397630851071 199000 697.483784750402 -3220.66654827001 2076.98760862074 -1143.67893964927 -87.2380958111224 0.494248709982555 199500 688.254916707878 -3250.7371257852 2049.50561551207 -1201.23151027313 525.513457156849 0.490816414368423 SHAKE stats (type/ave/delta/count) on step 200000 Bond: 1 0.957211 1.56546e-06 1000 Angle: 1 104.52 0.000118316 500 200000 690.836678277358 -3156.51948281391 2057.19366060425 -1099.32582220967 -30.073005553196 0.482017252285896 200500 710.524027838578 -3137.83734827569 2115.81922578477 -1022.01812249092 156.338594336715 0.476618390236293 201000 707.788480161111 -3306.5605993321 2107.67323192353 -1198.88736740857 605.612112348915 0.477923184335632 201500 728.779539646798 -3163.12815501912 2170.18102263753 -992.947132381586 27.7045059670893 0.481784056183793 202000 690.211401327797 -3281.4593953044 2055.33169262078 -1226.12770268362 67.7378982631273 0.484443584002256 202500 684.140259718098 -3243.34245231243 2037.25286961554 -1206.08958269689 -665.356232335321 0.478023467281729 203000 699.19631346267 -3318.79869395223 2082.08722669439 -1236.71146725785 -164.06659986894 0.457682426705798 203500 748.694498009314 -3114.50115414065 2229.48436796182 -885.016786178828 269.294492881482 0.449825006297142 204000 746.012122789293 -3151.25415572513 2221.49671259913 -929.757443126005 -25.0889799059214 0.447582775448365 204500 716.388984849427 -3044.22558777461 2133.28406626272 -910.941521511887 195.566242567272 0.445663854771353 205000 678.869091630642 -3071.72647750663 2021.55623115602 -1050.17024635061 516.958560449976 0.451447131050083 205500 696.625386890289 -3167.77289004628 2074.43144637338 -1093.34144367289 -141.62665616893 0.463487839224464 206000 690.446440002206 -3197.07715727188 2056.03159765795 -1141.04555961393 -196.10025028332 0.491314360667818 206500 721.227355002433 -3353.99874030473 2147.69190637804 -1206.30683392669 828.637181510105 0.50456715853903 207000 709.981141452865 -3355.95056449714 2114.20260283142 -1241.74796166572 157.104012445477 0.499314710043736 207500 676.621020211893 -3141.25385819606 2014.86185835178 -1126.39199984429 515.747496877622 0.486510927792909 208000 703.990271495993 -3160.56442073613 2096.36281510111 -1064.20160563502 312.427229241278 0.477825347326249 208500 676.026323221492 -3252.05447204779 2013.09095226485 -1238.96351978294 289.909927204108 0.468381375402854 209000 706.71471870224 -3057.51352696031 2104.47575365457 -953.037773305737 89.9588196923338 0.455793316742823 209500 702.048020903878 -3072.55022382281 2090.5791244966 -981.97109932621 428.248996372631 0.445700289691416 SHAKE stats (type/ave/delta/count) on step 210000 Bond: 1 0.95721 1.48214e-06 1000 Angle: 1 104.52 0.000186161 500 210000 699.672875536093 -3085.19278786643 2083.50634717127 -1001.68644069515 -272.259268057774 0.433045090677179 210500 719.32605544724 -2927.18396810668 2142.03016096869 -785.153807137991 -76.048924552165 0.429681901594841 211000 726.027143625446 -2969.58076290049 2161.98485728523 -807.595905615262 147.991161991093 0.434962605944795 211500 740.463469599191 -3056.22100582493 2204.9737708873 -851.247234937627 170.063943708538 0.443420116099882 212000 723.185080763104 -3112.25742570319 2153.52167939197 -958.735746311214 -49.1697399185549 0.446770958164887 212500 695.409418353367 -3049.74748408088 2070.81049970928 -978.936984371602 -255.918477939067 0.452101774981927 213000 669.513410413954 -3013.49150744043 1993.69661006932 -1019.79489737112 307.980176254352 0.466128787475614 213500 689.777434579101 -3136.20327515421 2054.03941374734 -1082.16386140686 373.745666772407 0.48207905522328 214000 713.237202371916 -3267.78004905453 2123.89859624323 -1143.8814528113 38.192531959379 0.497197373575726 214500 719.405476702224 -3194.74006266869 2142.26666390405 -1052.47339876464 938.955384909807 0.506732742239116 215000 718.098698073676 -3253.15472941918 2138.37530029382 -1114.77942912536 474.082686888955 0.504574913061858 215500 698.443192518394 -3227.30359560015 2079.8445611253 -1147.45903447485 575.305089341254 0.494086859284581 216000 668.980647002749 -3272.97423156277 1992.11013160546 -1280.86409995731 -216.716669382632 0.479014810759987 216500 709.3651873918 -3196.40248640355 2112.36839681791 -1084.03408958563 136.307870875486 0.468099635361279 217000 678.212177938981 -3101.3270889273 2019.60005435687 -1081.72703457043 97.2657139525571 0.454165431943454 217500 701.726259880995 -3106.51570577478 2089.62097511438 -1016.8947306604 74.8073452984776 0.444296994063789 218000 696.824920851169 -3104.21746996157 2075.02562443645 -1029.19184552512 376.942589785407 0.437583943124503 218500 669.591484533115 -3012.96901460964 1993.92910146424 -1019.0399131454 -203.020768700198 0.431034338775581 219000 690.010892181593 -3064.37052572431 2054.73461062233 -1009.63591510198 -105.173502263279 0.427726406439445 219500 726.553356457505 -3015.93565140259 2163.55182924297 -852.38382215962 -15.3803310073862 0.42902391997361 SHAKE stats (type/ave/delta/count) on step 220000 Bond: 1 0.957209 6.11729e-06 1000 Angle: 1 104.52 0.000363943 500 220000 705.144276498221 -3050.38668570237 2099.79924493979 -950.587440762577 -224.132007494729 0.428968840447085 220500 696.656350601451 -2904.64980925917 2074.52365101786 -830.126158241311 -236.472630707587 0.41734628627553 221000 708.247689918499 -2963.92602344015 2109.04068016635 -854.885343273805 175.438287545701 0.403118621322048 221500 710.374051482451 -2854.35895675723 2115.37262180619 -738.986334951039 347.173230046568 0.391333575808847 222000 692.088896865914 -2803.87232644144 2060.92255373206 -742.949772709387 56.3507322231193 0.381592512911843 222500 727.174562943535 -2833.19550390128 2165.40167608112 -667.793827820162 -209.893230927442 0.377643145711558 223000 702.638949235601 -2908.88595829088 2092.33880816152 -816.547150129361 434.442341523956 0.373698798710867 223500 712.867517975104 -2727.51550751882 2122.79773923685 -604.717768281977 82.1315966541279 0.363333606329123 224000 710.125776761572 -2785.78664006198 2114.63330208281 -671.153337979168 293.412936342041 0.352765573171612 224500 727.335855039203 -2775.32211355844 2165.88197639977 -609.440137158665 208.241405658098 0.346562172038014 225000 714.859850955246 -2782.03488541418 2128.73056664083 -653.304318773355 -66.962390849537 0.347989966705167 225500 722.34228201487 -2839.86443727133 2151.01196863609 -688.852468635243 95.0807243847899 0.34909523601522 226000 707.635684878437 -2752.24447745726 2107.21823366305 -645.026243794205 244.649315073563 0.341019201014112 226500 683.982135696657 -2664.35531860201 2036.78200328095 -627.573315321062 210.717724723252 0.332355147444546 227000 686.833985955642 -2638.71221161043 2045.27432637012 -593.437885240311 247.171580123687 0.326321198759724 227500 705.59352404696 -2689.88830652937 2101.1370274264 -588.75127910297 43.1916526453288 0.320346988159949 228000 685.428144450883 -2605.90980032266 2041.08797043051 -564.82182989215 -137.650962126955 0.318829390341665 228500 716.613031419445 -2640.69551473433 2133.95123869003 -506.744276044302 218.29729633585 0.321614328337304 229000 725.656169087933 -2639.84360590146 2160.88015846015 -478.963447441315 170.545665755991 0.32425990147835 229500 725.211159447132 -2708.7060683506 2159.55499573971 -549.151072610887 211.222081378166 0.327724822298609 SHAKE stats (type/ave/delta/count) on step 230000 Bond: 1 0.957174 1.09724e-06 1000 Angle: 1 104.52 9.30106e-05 500 230000 695.843333211408 -2688.02201583267 2072.1026240612 -615.91939177147 -14.6258298673366 0.333994935498543 230500 685.270094521835 -2782.64467811993 2040.61732473042 -742.027353389514 550.924991882506 0.344031799080436 231000 709.689114086122 -2906.68829099519 2113.33299519987 -793.355295795323 268.586487710231 0.347980530623407 231500 710.263644673694 -2816.18408269038 2115.04384918278 -701.140233507595 -51.7019262202282 0.346549324922821 232000 712.393379835652 -2762.2390778231 2121.38583682141 -640.853241001688 653.740856710455 0.345304855926693 232500 746.875632965858 -2843.65528573532 2224.0680984519 -619.587187283419 498.259496307894 0.339764577327809 233000 728.72134395389 -2769.90691634706 2170.00772580156 -599.8991905455 -126.117435636318 0.327490205777308 233500 739.236879382073 -2714.78754565098 2201.32119467333 -513.46635097765 -69.0698121777472 0.312684055117402 234000 724.181098813492 -2669.59283913882 2156.48765106594 -513.105188072879 315.120927220522 0.308630099780382 234500 687.765677711406 -2545.54546820943 2048.04874532305 -497.496722886377 353.738315412309 0.306863024691406 235000 730.905303265767 -2598.78357781468 2176.51118369932 -422.272394115353 1.9920418843922 0.306616435708462 235500 693.94790103075 -2635.37230567037 2066.4583506913 -568.913954979079 271.411217820009 0.310796815676887 236000 708.291476322528 -2625.74469429541 2109.17106860058 -516.573625694834 114.395891525822 0.314462672396525 236500 706.095723174569 -2547.1168816857 2102.63249067287 -444.48439101283 184.268788009799 0.317236620204067 237000 718.798611821517 -2739.44341675147 2140.45952391758 -598.983892833886 328.149515409806 0.324207924800608 237500 723.088122781124 -2700.05148893823 2153.23295507819 -546.818533860047 149.823752900244 0.335696826609448 238000 736.129675377751 -2706.98315795074 2192.06847173477 -514.91468621597 182.936362877453 0.34925771780047 238500 730.503870950684 -2805.50379311142 2175.31578681361 -630.188006297813 207.043714864907 0.358874852268596 239000 728.039238028113 -2825.77102988055 2167.97653083103 -657.794499049514 791.334619695387 0.369762841091715 239500 708.068304577175 -2962.86157255198 2108.50650125173 -854.355071300243 367.060782063205 0.377790100452424 SHAKE stats (type/ave/delta/count) on step 240000 Bond: 1 0.957193 1.13187e-06 1000 Angle: 1 104.52 0.000110546 500 240000 698.287289662003 -3005.97668824228 2079.38030904095 -926.596379201336 478.462816518888 0.382780410127391 240500 702.660428483059 -2879.52908490608 2092.40276969265 -787.126315213435 553.112934199148 0.385126771277732 241000 707.632521354881 -2987.63711347488 2107.20881323011 -880.428300244778 467.455072917629 0.38792943552429 241500 686.83754598698 -2990.11084139657 2045.28492753553 -944.825913861038 638.871798232017 0.387424473344203 242000 686.696727373018 -2896.96808965887 2044.86559374935 -852.102495909523 33.2570356870866 0.373849205594931 242500 722.08578429721 -2812.33123040324 2150.24816223246 -662.083068170783 -101.767711414507 0.351399915787665 243000 714.986023283241 -2927.21967421305 2129.10628628841 -798.113387924649 276.78867520241 0.343766075953553 243500 696.794756591296 -2795.28664283158 2074.9358004214 -720.350842410171 -448.036295453494 0.342358180808813 244000 679.569320286593 -2790.44644447185 2023.64139252236 -766.805051949491 246.292762348929 0.343567677754246 244500 711.540204608934 -2890.31020207201 2118.84522668449 -771.464975387523 426.059665930093 0.342862452830378 245000 695.936612859073 -2886.22183640145 2072.38039492351 -813.841441477938 139.75911547671 0.336714057473041 245500 719.243967903667 -2838.73363373298 2141.7857182812 -696.947915451784 296.602447795532 0.32768802015016 246000 687.636322171444 -2845.56145969287 2047.6635466138 -797.897913079067 -201.979787691687 0.314495391764902 246500 690.768098557191 -2742.89473455217 2056.98944190827 -685.905292643899 -18.97327310399 0.301820873599878 247000 722.043861447901 -2579.96920196531 2150.12332314597 -429.845878819343 -122.030762195745 0.295069904267151 247500 716.104062213335 -2589.30540258401 2132.43561530584 -456.869787278166 24.8690000911841 0.292983434911924 248000 721.918340190482 -2682.00659588508 2149.74954227539 -532.257053609694 210.718489063868 0.295318466078811 248500 702.852055892988 -2649.72874379165 2092.97340339711 -556.755340394535 34.2108399629595 0.294795353275081 249000 666.424535285993 -2748.82693799859 1984.49846739472 -764.328470603866 -184.414679127988 0.295743035047487 249500 691.212264357574 -2735.78593082079 2058.31209181603 -677.473839004758 173.083656429735 0.299557081644364 SHAKE stats (type/ave/delta/count) on step 250000 Bond: 1 0.957193 2.39198e-06 1000 Angle: 1 104.52 0.000155778 500 250000 714.337069089569 -2686.71866727376 2127.1738115151 -559.544855758657 75.1079379316656 0.303413175427467 250500 715.627738657514 -2658.19183408212 2131.01720509364 -527.174628988479 432.099253420779 0.311794402755937 251000 697.649183683859 -2727.66187153607 2077.48013840104 -650.181733135024 384.45559649741 0.321931551874069 251500 700.683302773314 -2784.42599779942 2086.51522694311 -697.910770856303 399.103486311086 0.327885505929589 252000 698.124100931338 -2795.48719771382 2078.89436086714 -716.592836846681 554.673514724548 0.334331766136254 252500 712.683309823806 -2922.47256888495 2122.24919881767 -800.223370067277 315.029288832926 0.340590839470012 253000 724.306851835801 -2752.21040740018 2156.86212209278 -595.348285307404 19.6748463491874 0.345515367386528 253500 740.436460869754 -2767.20937352614 2204.89334350305 -562.316030023098 21.2486094165717 0.354880999167066 254000 707.86741437707 -2887.99425523322 2107.90828453984 -780.085970693378 99.7225061166793 0.368258356328091 254500 701.034890720941 -2909.38765219577 2087.56219581397 -821.825456381801 526.930257282297 0.383596073016893 255000 703.007286275384 -3057.05485114798 2093.43565296874 -963.619198179239 249.828816278957 0.389235210432257 255500 706.0042768955 -3037.76066963225 2102.36017926917 -935.400490363073 810.131749653656 0.387656653433091 256000 726.021665830766 -3014.82706510168 2161.96854534806 -852.858519753616 -259.862718926375 0.380360987450283 256500 702.958053919415 -2865.63000664682 2093.28904741958 -772.340959227241 456.706904821695 0.376635681513689 257000 766.740528273305 -2909.6712749467 2283.22236454696 -626.448910399739 407.895831484106 0.377178556180167 257500 733.760722573564 -2845.29553606825 2185.0141348064 -660.281401261856 250.079347257747 0.380001362630597 258000 680.563943233538 -2895.82517118429 2026.6032098165 -869.221961367789 -214.568160285388 0.391578430690748 258500 707.615144688043 -3084.3334914501 2107.1570684835 -977.176422966593 278.629138596622 0.41235428081224 259000 696.226463991798 -3117.51484326855 2073.24352210177 -1044.27132116678 270.124540417533 0.419349903740612 259500 686.161110973929 -3175.59064995047 2043.27061957474 -1132.32003037573 -216.76870894712 0.420881384113108 SHAKE stats (type/ave/delta/count) on step 260000 Bond: 1 0.957192 1.09453e-06 1000 Angle: 1 104.52 0.000126033 500 260000 721.192680978743 -3024.59483782749 2147.58865305643 -877.006184771059 240.980520655265 0.424822145635752 260500 721.041317616365 -3077.16050438533 2147.13791881009 -930.022585575249 -103.169991072403 0.426203469285018 261000 684.405899145134 -3134.53468267267 2038.04389846865 -1096.49078420402 423.582996844076 0.433333456551335 261500 695.957943012102 -2998.45717037825 2072.44391247689 -926.013257901358 378.186049422817 0.438109054768525 262000 742.905787206984 -3004.89903109907 2212.24657567303 -792.652455426042 280.408585241304 0.434124244284196 262500 718.632896398509 -2967.58562038289 2139.96605168544 -827.619568697449 262.069392238482 0.418992995389205 263000 713.361786458181 -3056.35531440251 2124.26958637814 -932.085728024367 -206.109082149465 0.397693456243042 263500 699.649678867764 -2929.76548172023 2083.43727145406 -846.328210266172 791.697609130686 0.386018960711505 264000 722.991793524585 -2917.09649347457 2152.9461030014 -764.15039047317 3.98810170345369 0.378417328057946 264500 691.068461995073 -3033.53830468731 2057.8838729362 -975.654431751106 191.312627944995 0.373032617826513 265000 676.276397232592 -2908.62689791452 2013.83562996725 -894.791267947262 -71.682100582031 0.367227460695517 265500 710.693999977855 -2785.96417358073 2116.32537379108 -669.63879978965 120.713421805603 0.364195912398534 266000 709.005562929098 -2826.1011239665 2111.29749657748 -714.803627389026 92.1589349221317 0.358197651471873 266500 689.02967659508 -2790.27177814148 2051.81271815812 -738.459059983363 423.680857032047 0.357932989539645 267000 703.047625453599 -2778.21566526311 2093.55577615314 -684.659889109965 -143.108245048147 0.356438998938422 267500 716.788573148454 -2727.34130014358 2134.47397198351 -592.867328160078 -38.2137726981924 0.351679863824918 268000 710.524564981171 -2689.47083409558 2115.82082530369 -573.650008791898 293.738491986436 0.344297174796746 268500 707.519175077594 -2716.84978905482 2106.87128737136 -609.978501683453 -43.3111104313654 0.341377271115408 269000 711.881230104176 -2779.87137428863 2119.86074237579 -660.010631912843 108.990488153221 0.344253814017633 269500 712.357953765642 -2860.16248500477 2121.28034403428 -738.882140970489 466.875137074121 0.350536449827506 SHAKE stats (type/ave/delta/count) on step 270000 Bond: 1 0.95717 1.19335e-06 1000 Angle: 1 104.52 0.000106123 500 270000 722.487265321648 -2867.05838984185 2151.44370416632 -715.614685675532 -137.950352366226 0.363590745850844 270500 711.549877898601 -2842.90628617529 2118.87403208931 -724.032254085983 243.025238654732 0.381726251515479 271000 717.491693506429 -2967.10129502857 2136.56774434469 -830.533550683886 486.29549347225 0.393508045634544 271500 739.164689531534 -3081.48485233387 2201.10622562557 -880.378626708306 604.563688557732 0.396292920478348 272000 717.349051488117 -2974.75441161817 2136.14298077171 -838.611430846453 535.131671213741 0.396265134426738 272500 712.729352950116 -2844.89106162702 2122.3863073855 -722.504754241525 -285.317611725012 0.385587905522739 273000 743.748528458955 -2899.16006132898 2214.75611521486 -684.403946114117 377.435593829269 0.375402704470601 273500 718.785188033973 -2845.18324649042 2140.41955017052 -704.763696319899 235.681121010652 0.364183932104035 274000 697.989299706755 -2773.52817307828 2078.492945839 -695.035227239282 -154.84717319826 0.362280782072628 274500 688.003351663503 -2769.88643333675 2048.75649776718 -721.129935569564 67.7366332957117 0.362125287824596 275000 699.427817495026 -2782.09246257678 2082.7766061711 -699.315856405681 -54.2056176791483 0.36143930279397 275500 682.405372470287 -2841.40254613468 2032.08667164099 -809.315874493692 110.438714464995 0.367441650232483 276000 699.61251257243 -2898.12709849657 2083.32659657307 -814.800501923505 139.739769973758 0.372498843112645 276500 697.698069625673 -2800.06380305789 2077.625712388 -722.438090669892 253.539448777616 0.376648749468548 277000 681.106378921343 -2783.51829890625 2028.21849066844 -755.299808237807 209.845547066197 0.381779796748999 277500 704.955345214231 -2825.96617380932 2099.23663983798 -726.729533971336 497.476544501634 0.393136751965849 278000 727.05753882732 -2861.15659702563 2165.05319824608 -696.10339877955 179.522763134535 0.400044600398385 278500 679.633682803377 -2972.39362137685 2023.8330531068 -948.560568270054 -179.719588067235 0.405245752708257 279000 720.745790933516 -3031.27414266572 2146.25789081271 -885.016251853002 -194.785843708951 0.410857064023568 279500 677.634772472107 -2961.72542013929 2017.88063947431 -943.844780664988 128.015968884665 0.419843063186389 SHAKE stats (type/ave/delta/count) on step 280000 Bond: 1 0.957191 1.82323e-06 1000 Angle: 1 104.52 0.000164861 500 280000 709.938984101677 -2982.19854180145 2114.07706543837 -868.121476363079 -78.8827790318012 0.424819783512112 280500 716.427141986445 -3081.30109947157 2133.39769170105 -947.903407770527 143.668477014543 0.427437659322726 281000 689.164904666698 -2958.321092587 2052.21540426385 -906.105688323153 99.9296541814211 0.423724691076879 281500 722.57029724735 -2952.60273718953 2151.69095906252 -800.911778127003 82.7639926417308 0.41250754990921 282000 726.277687498353 -2922.21770623491 2162.73093415586 -759.48677207905 -227.292895192834 0.407232828879855 282500 701.239717856675 -2923.42282966996 2088.1721360479 -835.250693622063 54.3237000387238 0.411792834512873 283000 695.201806953735 -3031.30823416582 2070.19226841291 -961.115965752917 448.691165346914 0.423316551161233 283500 738.496820461677 -3036.07031929634 2199.11742558089 -836.952893715455 397.530167827703 0.435269844534679 284000 714.964319041783 -3069.81048718028 2129.04165476356 -940.768832416716 -224.126100477476 0.446627521321798 284500 718.621598572203 -3187.23038612605 2139.93240868792 -1047.29797743813 294.940625155976 0.453085065380482 285000 687.383807900011 -3094.94648816965 2046.91160223283 -1048.03488593682 -26.9158852587035 0.457100283221889 285500 671.899945169254 -3183.38301856445 2000.80330304581 -1182.57971551864 48.9792855878831 0.459821752706615 286000 679.160172055915 -3132.44652219953 2022.42301895758 -1110.02350324196 226.196614477318 0.481271028145927 286500 696.443088476267 -3220.650062096 2073.88859282571 -1146.76146927029 -78.5835049032136 0.50292887671156 287000 688.080110771641 -3264.14031021849 2048.98507328383 -1215.15523693467 -206.798149169259 0.504986643764537 287500 683.079277760529 -3291.48109905332 2034.09344651923 -1257.38765253409 -3.00403734731586 0.500438582018649 288000 699.280574275184 -3248.2223251963 2082.33814100567 -1165.88418419063 313.664969799611 0.494774235948752 288500 719.847980345131 -3264.26630415792 2143.58436419068 -1120.68193996724 115.529810992477 0.486670277449001 289000 721.03966926 -3172.10765121881 2147.13301028631 -1024.9746409325 -297.448269558922 0.477451538454113 289500 714.344481471685 -3236.59506073368 2127.19588432331 -1109.39917641037 151.643355512587 0.474043235302639 SHAKE stats (type/ave/delta/count) on step 290000 Bond: 1 0.957211 2.02586e-06 1000 Angle: 1 104.52 0.000162572 500 290000 734.548813952205 -3228.29529284732 2187.36093635747 -1040.93435648985 -53.4503049712067 0.469847885579438 290500 726.85336739599 -3108.28341313794 2164.4452105879 -943.838202550043 -19.4318936681869 0.450527693925522 291000 704.747396446239 -2935.05011622322 2098.61740391624 -836.432712306981 301.638223345559 0.425846058498301 291500 714.326517202146 -2964.30553474977 2127.1423897962 -837.163144953575 395.327840760439 0.415121418542796 292000 691.058208503208 -3023.71652417479 2057.85333978832 -965.863184386477 364.279890557076 0.410046326836172 292500 669.010871661791 -3012.0818503482 1992.20013547892 -1019.88171486928 404.324309913934 0.402894147260084 293000 695.670735665985 -2997.03340673666 2071.5886580437 -925.44474869296 76.5358597448 0.396828570299639 293500 699.263147807718 -2979.02310971506 2082.2862479613 -896.73686175376 151.446521919196 0.397976718956916 294000 685.304202218732 -3078.40715845432 2040.71889162755 -1037.68826682677 326.992870380587 0.40093406173702 294500 716.875916446777 -2932.36714522793 2134.73406541117 -797.633079816765 -23.1542544506956 0.404420489591416 295000 705.158706365073 -3062.6146765243 2099.84221461923 -962.772461905071 213.676192950154 0.420088486006882 295500 724.345471374173 -3005.00602015854 2156.97712448338 -848.028895675167 257.255128230997 0.435294140339051 296000 696.562097629864 -3207.59156637014 2074.24298176311 -1133.34858460702 920.329316130852 0.450290514090364 296500 682.190179561139 -3100.1387141646 2031.4458639039 -1068.6928502607 72.6571245215797 0.452511233803764 297000 674.593126825536 -3100.9666408167 2008.82313813038 -1092.14350268632 497.693543117839 0.459600279541485 297500 705.941942673111 -3186.69684266289 2102.1745585991 -1084.52228406379 480.49709000305 0.459893704508521 298000 694.986005118857 -3160.60305904483 2069.54964739897 -1091.05341164585 -31.2027199627861 0.458018478131912 298500 673.092526979224 -3127.97072609831 2004.35460803057 -1123.61611806775 232.727492074043 0.456981443545136 299000 702.606728728016 -3223.26534931708 2092.2428609919 -1131.02248832518 220.735759926401 0.462775960315871 299500 730.246454539353 -3146.53180628551 2174.5492446971 -971.982561588412 610.34761513338 0.471118841057593 SHAKE stats (type/ave/delta/count) on step 300000 Bond: 1 0.957205 1.19603e-06 1000 Angle: 1 104.52 0.00015687 500 300000 719.032061254389 -3094.59440675664 2141.15469646484 -953.4397102918 320.097749468892 0.470313544997908 300500 722.95430891179 -3164.02401325699 2152.83448022537 -1011.18953303162 535.79227542085 0.46852984540743 301000 717.674266233757 -3241.13362042698 2137.11141475054 -1104.02220567643 -183.80986197336 0.465712401974212 301500 699.434875906535 -3132.18035554697 2082.79762491528 -1049.3827306317 81.6470246419838 0.465571923206209 302000 698.602766482736 -3162.3949485125 2080.31974514225 -1082.07520337025 -79.8683714076639 0.471386766812095 302500 691.718145026012 -3184.54305862425 2059.81851806243 -1124.72454056182 132.364627368793 0.479868642754627 303000 697.759172987118 -3145.32557429479 2077.80766776437 -1067.51790653042 152.655932938804 0.483535294837669 303500 757.618422089909 -3262.49690397837 2256.05829002411 -1006.43861395426 -131.978604252239 0.488889671735578 304000 686.822823577203 -3281.32315302778 2045.24108671322 -1236.08206631457 399.801063058568 0.49291507022704 304500 688.885966682985 -3243.74125483869 2051.38477457981 -1192.35648025888 373.68871421727 0.492155042576459 305000 662.838241706598 -3147.48060491899 1973.81909751095 -1173.66150740804 479.904857032648 0.484006805629788 305500 703.885637224878 -3220.05593277227 2096.05123210908 -1124.00470066319 212.459641885524 0.479712099421712 306000 712.375410639925 -3335.9908680665 2121.33232762496 -1214.65854044155 127.04273627948 0.475621659893967 306500 691.324386795135 -3283.55215016291 2058.64597328906 -1224.90617687386 281.402581733729 0.472692769646661 307000 717.923975801573 -3130.9348663727 2137.85500720308 -993.079859169621 -166.087957044452 0.465255183529376 307500 699.546869813016 -3111.19326801067 2083.13112364469 -1028.06214436597 21.9495215522859 0.452925129826817 308000 725.41821865547 -2983.60471077066 2160.1715827047 -823.433128065959 184.273257697546 0.441257659499218 308500 749.16247039082 -2951.23991088705 2230.87790980296 -720.362001084091 -68.4657920503246 0.429870420213266 309000 736.466748140073 -2966.38588017583 2193.0722168624 -773.313663313432 1.87320653639377 0.423285886985625 309500 711.628852357551 -2886.98011580918 2119.10920454238 -767.870911266803 -28.1826933894102 0.420952561791127 SHAKE stats (type/ave/delta/count) on step 310000 Bond: 1 0.957203 1.58367e-06 1000 Angle: 1 104.52 0.000113315 500 310000 700.12644487402 -3022.32911189543 2084.8569992081 -937.47211268733 -63.9133532378623 0.421466831975873 310500 727.469962938202 -3012.04329242789 2166.28132682272 -845.761965605166 357.190042433335 0.422858953860358 311000 723.276335734427 -3030.01398078327 2153.79342111387 -876.220559669397 135.095941159135 0.423096702879825 311500 685.872454860881 -3072.04445601124 2042.41105096102 -1029.63340505022 -56.7864407816439 0.422574425698487 312000 712.359023805466 -2972.8235290574 2121.28353043016 -851.539998627245 246.769304198066 0.418063911376578 312500 681.694912550888 -2913.47376856521 2029.97104331919 -883.502725246014 97.465557683121 0.405370100712578 313000 689.726681685714 -2998.69720785049 2053.8882802974 -944.808927553088 -112.851042110778 0.392179434018843 313500 696.478032793299 -2835.53644065005 2073.99265103474 -761.543789615313 201.985576840329 0.383478278875892 314000 686.571244903684 -2919.71075566848 2044.49192838306 -875.218827285416 110.641908847697 0.387477868738231 314500 702.108838274214 -2935.73391360621 2090.76022824028 -844.973685365935 -306.435447409935 0.39864684429433 315000 681.736229518809 -2928.78436260208 2030.09407819437 -898.69028440771 -258.503952594091 0.414841462171258 315500 688.514813828073 -2961.26324441171 2050.27954475597 -910.983699655746 198.764744953766 0.429209594233869 316000 690.166894743096 -3037.38014369413 2055.19915961149 -982.180984082643 -21.6047986981821 0.436947168522079 316500 723.589194112321 -3142.98088348314 2154.72505993952 -988.255823543618 -150.911279647243 0.44324985190723 317000 719.925244356494 -3159.83258077758 2143.81444322292 -1016.01813755467 583.098175782612 0.448175418778506 317500 731.122197149184 -3129.42576086802 2177.15705664733 -952.268704220692 -124.428547649809 0.44389402068545 318000 710.730079041358 -3115.34451502538 2116.43281108133 -998.911703944044 388.155515029379 0.44184123014314 318500 692.459304895531 -3071.1958880256 2062.02556559337 -1009.17032243223 -14.9255992245783 0.437101965861759 319000 709.145355911864 -3129.19814980442 2111.7137762091 -1017.48437359532 277.593738875244 0.435760814922217 319500 719.910355693972 -3012.48512220072 2143.77010732831 -868.715014872406 770.251150577368 0.433683121371456 SHAKE stats (type/ave/delta/count) on step 320000 Bond: 1 0.957198 1.39205e-06 1000 Angle: 1 104.52 0.000110271 500 320000 666.999598530465 -3073.6388725969 1986.21090753893 -1087.42796505797 -21.1367931812928 0.427750580406875 320500 671.92486813475 -3125.73662955693 2000.87751938121 -1124.85911017572 -361.73523840692 0.423971045421377 321000 709.727633059773 -2991.46727674334 2113.4476981259 -878.019578617447 224.511247202874 0.417001755909049 321500 691.19152750168 -2844.22816453657 2058.25034100021 -785.977823536358 -126.382131777174 0.402121827697788 322000 698.292556267995 -2918.65328319075 2079.39599209427 -839.257291096486 333.036642534638 0.395079037237412 322500 694.689203943086 -2840.73469828799 2068.66582417931 -772.068874108679 422.706021558346 0.386416217630383 323000 704.34863422906 -2901.21073604745 2097.42995812614 -803.780777921305 179.929909377768 0.376287238407533 323500 707.203148299764 -2795.53160564535 2105.93021359173 -689.60139205362 377.658503785238 0.365966846121626 324000 705.891870055973 -2704.62932195064 2102.02545089566 -602.60387105498 141.779256383614 0.356415268576026 324500 712.334724447597 -2814.2776503756 2121.21117109178 -693.066479283823 110.584658523581 0.355035439610468 325000 706.27770270232 -2830.70871733121 2103.17439463168 -727.534322699529 312.009816351433 0.354775026502793 325500 705.001377630912 -2888.33221215117 2099.37371651436 -788.958495636813 -30.329935769553 0.355683678895367 326000 687.003386995024 -2829.46030692203 2045.77877373847 -783.681533183564 110.99718865385 0.364130636174478 326500 691.372748957846 -2891.75005926448 2058.78998755128 -832.960071713196 -135.712196736685 0.370595750013149 327000 686.734650380324 -2922.28978005309 2044.97852198937 -877.311258063722 328.010853967344 0.374882681065128 327500 697.963173360366 -2926.19974192093 2078.41514604079 -847.78459588014 162.359708155193 0.377024670031167 328000 708.917897945301 -2841.75431831178 2111.03644522541 -730.717873086373 335.369667493733 0.375835302505771 328500 681.677264180988 -3057.4636876676 2029.91848948727 -1027.54519818033 -70.6649269117495 0.372414097711161 329000 702.214927421942 -2851.39922502345 2091.07614360643 -760.323081417026 164.749675396032 0.376527323814578 329500 731.260335723398 -2894.97256952116 2177.56840973279 -717.404159788371 339.785976330962 0.38494464422436 SHAKE stats (type/ave/delta/count) on step 330000 Bond: 1 0.957175 2.00091e-06 1000 Angle: 1 104.52 0.00020709 500 330000 731.938279156946 -2960.57757900397 2179.58720951224 -780.990369491732 -62.5962869724476 0.394662835766169 330500 718.891374931291 -2927.02677611487 2140.73575661826 -786.291019496615 284.845902731429 0.408183473688343 331000 696.568672640202 -3025.79272739788 2074.26256102115 -951.530166376725 84.3327770835139 0.417182698742871 331500 701.427577639681 -3010.01826695371 2088.73155040274 -921.286716550968 219.531665012786 0.424173652512188 332000 695.51686770892 -3035.07157474284 2071.13046554206 -963.941109200783 313.715884886823 0.431228646475654 332500 734.098673404305 -3133.50526209307 2186.02049467184 -947.484767421221 114.26999376467 0.447913131982758 333000 708.313335262358 -3171.75094493247 2109.23616079076 -1062.51478414171 383.497467127869 0.466709021882948 333500 747.227270236339 -3270.42293109128 2225.11521419779 -1045.30771689349 645.778929096915 0.480724797335136 334000 715.100178325629 -3171.80979208233 2129.44622051152 -1042.36357157081 -218.393342550525 0.480603240334393 334500 682.392892495685 -3199.64565542078 2032.04950840771 -1167.59614701307 624.001877398552 0.475471618266791 335000 688.601294271802 -3200.16300011539 2050.53706874999 -1149.6259313654 -220.135049636688 0.465375469838545 335500 691.854616775088 -3164.27467454563 2060.22490762726 -1104.04976691837 179.435650585721 0.463308828152482 336000 722.044268174762 -3145.35040017383 2150.12453430911 -995.225865864727 262.73743549534 0.463808055605072 336500 721.266303523268 -3167.71598602582 2147.80788842224 -1019.90809760358 721.259988173315 0.462044995832343 337000 714.036548754565 -3300.95883371462 2126.27891327433 -1174.67992044029 44.3236017001574 0.463661256950766 337500 679.01986533542 -3122.32616729428 2022.00520950272 -1100.32095779155 -80.2483780241905 0.463694214208302 338000 659.74804263079 -3060.53857432253 1964.61701234575 -1095.92156197678 274.671786853132 0.456803428220146 338500 670.994708090703 -3102.95810333518 1998.10766160421 -1104.85044173097 96.7046501718874 0.444702569379597 339000 705.112874076249 -3060.99813641606 2099.70573388944 -961.292402526627 -91.5600051142786 0.431827208075928 339500 684.113483076177 -2981.12016260816 2037.17313334828 -943.94702925988 334.012769390517 0.418372075835987 SHAKE stats (type/ave/delta/count) on step 340000 Bond: 1 0.957239 1.5365e-06 1000 Angle: 1 104.52 0.000108643 500 340000 700.484706084639 -3021.19087901676 2085.92383991662 -935.267039100139 -65.9366446517766 0.404378031585 340500 723.078472501991 -2824.9918875111 2153.20421819481 -671.787669316285 40.3264800041462 0.383644714014239 341000 720.841100488984 -2893.8679879433 2146.54170639383 -747.326281549463 -151.844240660193 0.377194063382118 341500 688.337776700372 -2800.98532262947 2049.75235842054 -751.232964208923 199.867953316223 0.374972453154958 342000 692.135191544973 -2805.23151877084 2061.06041138101 -744.171107389831 304.232073819088 0.36955817158115 342500 706.599824465115 -2846.70413394985 2104.13361823576 -742.570515714096 253.25867671489 0.367925961505181 343000 727.895228474652 -2917.62497377449 2167.5476949719 -750.077278802591 326.737815939924 0.368727146566502 343500 742.758725235258 -2858.67979436074 2211.80865023354 -646.871144127198 483.65374058069 0.372358120343611 344000 714.966369419125 -2879.76205335815 2129.04776043716 -750.714292920986 414.234376971366 0.376308413892476 344500 683.216432344659 -2910.25410257139 2034.50186945025 -875.752233121141 -58.7314112299499 0.386636444746886 345000 726.645006968627 -2970.8403365786 2163.82474881485 -807.015587763751 320.416564072098 0.400078933293699 345500 734.623153260342 -2983.58859858337 2187.58230612292 -796.00629246045 676.982623505793 0.411914358266511 346000 726.483768511972 -3042.04058445656 2163.34460822402 -878.695976232543 -52.4278852333703 0.417216712717598 346500 729.879528699424 -3088.12064868085 2173.45660220207 -914.664046478782 116.607410955346 0.424834546416856 347000 720.035221831138 -3017.60484042316 2144.14193736265 -873.462903060509 16.1401520021424 0.429048631210654 347500 701.925484587017 -3053.57803475147 2090.21423226929 -963.363802482182 238.389313372703 0.435350068218515 348000 707.661851073108 -3021.73688141721 2107.29615212264 -914.440729294566 348.871071221106 0.444261623060721 348500 704.494271442905 -3073.27059591151 2097.86364087995 -975.406955031558 292.204726646266 0.450995905422318 349000 712.824266548132 -3220.73292911978 2122.66894387294 -1098.06398524684 216.119462015846 0.459687498683679 349500 680.247877080395 -3120.20426084552 2025.66201878391 -1094.54224206161 -79.2741997248714 0.459165056695665 SHAKE stats (type/ave/delta/count) on step 350000 Bond: 1 0.957192 1.99739e-06 1000 Angle: 1 104.52 0.000122152 500 350000 682.799792562602 -3227.49392203277 2033.26118732471 -1194.23273470806 -242.752429797802 0.460966701403336 350500 692.043284013918 -3268.33970933249 2060.78672644767 -1207.55298288482 -87.6422506075588 0.464923201462413 351000 680.413324159283 -3222.43553439388 2026.15469193309 -1196.28084246079 -169.826460109831 0.46313114759886 351500 657.919434991204 -3118.94369224139 1959.17173104819 -1159.7719611932 -557.239254365325 0.46236511914321 352000 681.293059984871 -3137.29182635973 2028.77439499796 -1108.51743136177 22.2003081220343 0.476320728390539 352500 724.793824663676 -3277.671571509 2158.31224401869 -1119.35932749032 573.09578273274 0.502470828644635 353000 734.449398512886 -3395.70363486267 2187.06489415536 -1208.63874070731 380.032359257786 0.517175373290682 353500 707.231496884623 -3324.71766390375 2106.01463083664 -1218.70303306711 300.37239970753 0.520265168863689 354000 706.934650056822 -3189.72846889672 2105.13067167302 -1084.59779722369 -318.658391779795 0.521800913006696 354500 710.558487625719 -3308.28788217282 2115.92184114652 -1192.3660410263 18.8062374700808 0.523071580070141 355000 694.864340368374 -3406.25781276418 2069.18735054751 -1337.07046221667 -91.6069677024766 0.521638175301777 355500 693.921093784472 -3369.75412204907 2066.37852328949 -1303.37559875958 178.069737536721 0.518635274877458 356000 681.023832208302 -3286.34292615452 2027.97268065269 -1258.37024550184 721.818979097279 0.507539098419387 356500 682.131547772355 -3170.37184074181 2031.27126844887 -1139.10057229294 587.076677897072 0.487181263615738 357000 684.008492956781 -3119.55104451328 2036.86049070084 -1082.69055381245 143.489029244315 0.462924935436801 357500 714.310390659495 -3117.79547084233 2127.09436770595 -990.701103136383 345.3799046168 0.448665543910492 358000 692.296619173487 -3018.84914387295 2061.54111529334 -957.308028579615 51.2274401813588 0.438986798611759 358500 706.033772885185 -3002.87374584517 2102.44801328972 -900.425732555443 -458.96898361827 0.429075817703933 359000 702.938593245836 -3010.02294402489 2093.23109685677 -916.791847168117 296.537136972494 0.423860269297553 359500 712.478690826316 -3074.01821494864 2121.6398783839 -952.378336564736 94.688376561835 0.424770034136957 SHAKE stats (type/ave/delta/count) on step 360000 Bond: 1 0.957197 2.42239e-06 1000 Angle: 1 104.52 0.00022404 500 360000 711.687926978787 -3086.48610575397 2119.28511867683 -967.200987077136 57.2580487897561 0.429559873295399 360500 688.710629105153 -3146.0093258382 2050.86264921368 -1095.14667662451 75.5837943387013 0.432130028012635 361000 687.002910623337 -3170.49804753343 2045.77735518493 -1124.7206923485 164.161179851043 0.432281828186606 361500 666.793840372244 -3111.33164221436 1985.59819487902 -1125.73344733534 4.51857387672425 0.429023751315775 362000 689.979015518528 -3104.1790886129 2054.63968736299 -1049.53940124991 -416.600181232331 0.420046468655695 362500 717.192116763463 -3041.10938290739 2135.67565595988 -905.433726947519 207.203672319741 0.407591429935091 363000 698.811837146932 -2957.72260034462 2080.94232187931 -876.780278465306 146.483521758598 0.394456680447329 363500 699.946617393845 -2898.14797583709 2084.32150367949 -813.826472157605 -154.151214844092 0.387694819343191 364000 688.906442135115 -2834.44966099125 2051.44574697987 -783.003914011379 -37.4334824428838 0.387416292025535 364500 711.803912971956 -2895.09303532764 2119.63050515872 -775.462530168927 69.5996210447902 0.385770094750731 365000 714.763489996447 -2844.59055284739 2128.44362016013 -716.14693268726 133.938564947891 0.384324182687807 365500 707.039818179463 -2884.20464272676 2105.44384438374 -778.760798343019 300.054973088473 0.382205273328041 366000 723.278454882796 -2766.94479918319 2153.79973157585 -613.145067607345 345.087328414671 0.369156965238869 366500 715.221247279488 -2727.82559547084 2129.80674318237 -598.018852288469 50.8010919534586 0.353018731951106 367000 689.419116113316 -2777.53320358629 2052.97240254272 -724.560801043571 487.770564876509 0.344368622996618 367500 705.476740359825 -2830.65328499576 2100.7892655481 -729.864019447657 395.468076476693 0.337274996001209 368000 692.4122239103 -2877.92424907936 2061.8853664589 -816.038882620465 335.234808640957 0.3281025374414 368500 730.024831930092 -2740.84498804017 2173.88929041101 -566.955697629156 130.154216166821 0.320799930906544 369000 678.84140078691 -2708.2719553786 2021.47377255188 -686.798182826725 458.211468906365 0.318838224736314 369500 743.995666243532 -2792.25475208909 2215.49204933607 -576.762702753016 292.709563708105 0.32133125790487 SHAKE stats (type/ave/delta/count) on step 370000 Bond: 1 0.957191 2.60685e-06 1000 Angle: 1 104.52 0.000387696 500 370000 737.288016303823 -2778.69316846284 2195.51781321426 -583.175355248579 31.8432329951091 0.3263168737987 370500 692.014773306924 -2840.79627252803 2060.70182643073 -780.094446097301 151.325848251453 0.329742831717979 371000 690.450718298946 -2874.66715790887 2056.04433769508 -818.622820213783 86.0816204481388 0.32451413889482 371500 690.45092169384 -2710.97366713847 2056.04494337034 -654.928723768124 36.5694145290713 0.31490171145791 372000 675.051410450984 -2754.07486972849 2010.18782851043 -743.887041218064 209.426398201873 0.309224025312859 372500 719.62137330862 -2643.45262682078 2142.90956713138 -500.543059689395 55.4855558062756 0.306738518221449 373000 706.753228558062 -2753.06819666593 2104.59042942926 -648.477767236669 616.035264100904 0.304537649870218 373500 740.835698682975 -2519.41220044328 2206.08220553695 -313.329994906329 49.5934002890934 0.293730110714706 374000 713.771727961516 -2542.70827195928 2125.49032217344 -417.217949785839 140.028797104721 0.286938847904751 374500 715.249733889439 -2587.03878765716 2129.89157144243 -457.147216214734 63.9859295931313 0.284769587793272 375000 699.066845408193 -2673.75517722188 2081.70169293612 -592.053484285756 73.7882550219558 0.285756509695407 375500 699.054518802495 -2642.54489599636 2081.66498640925 -560.879909587115 285.718586266649 0.288422673593816 376000 729.137389807707 -2686.44064258433 2171.24663931021 -515.194003274122 -85.5809891804997 0.294893030697247 376500 685.202650626126 -2738.3011691018 2040.41648832572 -697.884680776073 62.105756190426 0.306853894699541 377000 697.987059263956 -2841.196705943 2078.48627418292 -762.710431760073 31.5983578132197 0.319804065481165 377500 699.441824627659 -2795.72714568269 2082.81831702022 -712.90882866247 130.852690113373 0.327465781681005 378000 722.605339222717 -2802.3646530451 2151.7953080814 -650.569344963704 361.522858731945 0.333425332482465 378500 704.25238609585 -2834.2597810202 2097.14334762078 -737.116433399421 257.382977506195 0.334130119453714 379000 707.026663813131 -2854.25835833864 2105.40467292704 -748.853685411604 581.84613784884 0.335920456893379 379500 710.055320783347 -2931.78807105759 2114.42349621073 -817.364574846865 96.1725152135029 0.336030183730723 SHAKE stats (type/ave/delta/count) on step 380000 Bond: 1 0.957199 2.32748e-06 1000 Angle: 1 104.52 0.000113438 500 380000 678.906401474537 -2758.30282388027 2021.66733350011 -736.635490380163 242.331337951708 0.335232371823196 380500 696.899904769437 -2818.99334715074 2075.2489137408 -743.744433409938 78.2935911793488 0.33091206967662 381000 708.659817366499 -2736.78721701122 2110.26792533159 -626.519291679637 418.603437326359 0.322858431130089 381500 707.868511903139 -2723.82286439819 2107.91155278506 -615.911311613132 170.382306151464 0.312098233596177 382000 702.807630272522 -2667.88350131318 2092.84111148549 -575.04238982769 -74.7007510515471 0.305168251004184 382500 712.162857064723 -2612.86469537785 2120.69937937366 -492.165316004187 432.727773404266 0.297726017447366 383000 724.211649156106 -2657.83275693843 2156.57862476946 -501.254132168971 158.652155744368 0.292953354825267 383500 721.974890871983 -2709.24813237807 2149.9179405483 -559.330191829765 18.083673452846 0.292601704811639 384000 716.18861881695 -2611.58660669828 2132.68741043252 -478.899196265761 283.451326099043 0.293838126460992 384500 699.62159679202 -2664.09380600245 2083.35364782779 -580.740158174664 393.641075040005 0.29471543156433 385000 673.677788960194 -2672.68728117403 2006.09741827053 -666.589862903502 6.84331571987268 0.297144135437567 385500 703.947307664508 -2778.76847811485 2096.23487614745 -682.5336019674 24.2934345394695 0.299577943315557 386000 724.504166410165 -2707.38170538534 2157.44969120179 -549.932014183553 342.775387406231 0.302633422754086 386500 700.93345856755 -2681.85063556773 2087.26014818173 -594.590487385999 410.361685450415 0.304361978266109 387000 715.812196012986 -2780.27213242117 2131.56648760029 -648.705644820885 269.056114887782 0.306648395307104 387500 716.801502649053 -2696.70177747519 2134.51247382845 -562.189303646741 313.350457205601 0.312610784235484 388000 706.284974056062 -2674.40981771258 2103.19604748147 -571.213770231109 124.680842795883 0.318725846436362 388500 742.291277721585 -2841.61513441642 2210.41667135918 -631.198463057236 363.508166507219 0.323980605581988 389000 733.194461227788 -2733.4765148507 2183.32790521349 -550.148609637207 281.339477966652 0.32537173790228 389500 705.259206667877 -2813.22892064365 2100.14148735954 -713.087433284112 529.634133217681 0.328417047995167 SHAKE stats (type/ave/delta/count) on step 390000 Bond: 1 0.957186 1.59348e-06 1000 Angle: 1 104.52 0.000123294 500 390000 718.106875275657 -2660.46218405564 2138.39965060498 -522.062533450665 4.32348612471816 0.333783189671288 390500 696.758921306945 -2769.63396517556 2074.82908906384 -694.804876111719 155.297627248177 0.347081997280631 391000 690.426265824907 -2789.7587747732 2055.9715224029 -733.787252370304 648.779971656281 0.358453358609093 391500 741.046431681214 -2960.89229378055 2206.70973242093 -754.182561359618 306.556301817078 0.363845857770633 392000 706.605930107474 -2948.74386109611 2104.1517997961 -844.592061300008 -61.0754358394256 0.362140669133181 392500 701.370784245913 -2887.38752701109 2088.56242937414 -798.825097636945 147.117619684972 0.360913811355077 393000 739.84425426448 -2876.51994770121 2203.12985335777 -673.390094343437 66.619883570143 0.364256489017916 393500 707.018442748332 -2838.53905400757 2105.3801919999 -733.158862007671 206.614953462863 0.367150230502883 394000 691.176180964775 -2946.74453506447 2058.20464163388 -888.539893430592 -103.060475181984 0.370342285091059 394500 689.796893711659 -3000.3985118092 2054.09735972126 -946.301152087942 -42.546458577292 0.381904802357944 395000 722.252023635826 -2960.06126998736 2150.74319459582 -809.318075391538 182.254783554002 0.39835931494948 395500 710.341518455077 -2928.01765646217 2115.27574400601 -812.741912456156 466.879378650208 0.403850014727974 396000 698.940114196053 -2900.33141392243 2081.324309027 -819.007104895431 113.720379102746 0.403827900759568 396500 698.995690008318 -3083.65941080631 2081.4898043058 -1002.16960650051 285.934859488345 0.406909629278328 397000 735.779368529736 -3039.70904330912 2191.02531775979 -848.683725549329 296.114605344888 0.416376075588529 397500 696.792347766306 -2974.5196723431 2074.92862735192 -899.591044991184 499.958701797766 0.419303341211209 398000 706.775571413686 -2985.75346297557 2104.65696263804 -881.096500337524 442.701867713755 0.4214154206309 398500 693.643329752098 -3067.7972540784 2065.55138943208 -1002.24586464633 209.780979399108 0.421629034559087 399000 681.049197930421 -3074.29135483335 2028.0482154417 -1046.24313939164 203.839114989443 0.422166967470767 399500 734.916375724762 -3036.33060519648 2188.45547255128 -847.875132645199 541.59154478187 0.438948412966455 SHAKE stats (type/ave/delta/count) on step 400000 Bond: 1 0.957187 2.54075e-06 1000 Angle: 1 104.52 0.000168617 500 400000 688.373534891843 -3206.10347965103 2049.85884020867 -1156.24463944236 -306.299583145781 0.453224945094069 400500 708.092594241021 -3227.23297881825 2108.57883172296 -1118.65414709529 -23.249126782438 0.461001410481124 401000 705.519844666991 -3142.19836160535 2100.91762281435 -1041.280738791 503.610689648019 0.466098210536203 401500 700.125738680325 -3132.12357511368 2084.85489628386 -1047.26867882981 469.211158532896 0.468737465081596 402000 684.649757158175 -3229.02621223562 2038.77006599028 -1190.25614624534 -136.885424003295 0.468445833280181 402500 680.907488655774 -3139.56670465256 2027.62622942009 -1111.94047523247 314.330514470237 0.470080191307438 403000 674.925035568478 -3098.8560966318 2009.81150569011 -1089.04459094169 -137.204171341694 0.475625995870764 403500 701.846892917535 -3285.48237020551 2089.98019969789 -1195.50217050761 512.910972658586 0.49928091868283 404000 711.446638861749 -3374.90797409909 2118.56660386666 -1256.34137023242 429.462046592331 0.525238524253187 404500 695.378901597513 -3224.96733138779 2070.71962602139 -1154.2477053664 -254.7187721624 0.527250087636635 405000 703.984838597797 -3325.23667837305 2096.346636858 -1228.89004151505 -243.965993155378 0.522511095726581 405500 709.141547624699 -3342.41814416114 2111.70243578022 -1230.71570838091 303.518084520658 0.51386780136844 406000 717.655654073121 -3311.80770482393 2137.05599091438 -1174.75171390955 -417.138317504422 0.507792546627827 406500 697.96185778829 -3279.34129327153 2078.41122849179 -1200.93006477974 740.156958120769 0.502392973701711 407000 701.584649194797 -3246.52508302526 2089.19928267233 -1157.32580035292 137.243951339433 0.490182476498666 407500 665.076270428424 -3217.21924188195 1980.48356487865 -1236.7356770033 289.610314104847 0.46732945184017 408000 705.623017479754 -3074.5681342538 2101.22485383296 -973.343280420839 300.069524421926 0.45231582039545 408500 692.279331723783 -2981.70668187062 2061.48963622013 -920.21704565049 431.886631568622 0.442271349689988 409000 700.521468724772 -2960.15365705915 2086.03331278135 -874.120344277804 -2.77659890709825 0.438141511077588 409500 720.631021225296 -3044.87959488881 2145.91612621971 -898.963468669093 409.595285028289 0.437711119740954 SHAKE stats (type/ave/delta/count) on step 410000 Bond: 1 0.957189 1.47356e-06 1000 Angle: 1 104.52 0.00012371 500 410000 703.124076542524 -3091.33525302675 2093.78343444117 -997.551818585582 125.37930764565 0.442736145138494 410500 733.67965455071 -3199.69032512586 2184.77272807752 -1014.91759704834 334.385165488111 0.453097996972942 411000 727.18817490533 -3063.91853728882 2165.44221017897 -898.476327109858 327.460277950703 0.469053612983214 411500 695.498756097486 -3230.39282109772 2071.07653225595 -1159.31628884177 211.416807509122 0.487787202804048 412000 694.379407242409 -3176.76441105099 2067.74330250559 -1109.0211085454 -134.969389216678 0.498413860087611 412500 703.755436140526 -3252.1860040211 2095.66351551302 -1156.52248850807 410.766066603816 0.502719494845468 413000 688.158708948884 -3191.50482712416 2049.21912523423 -1142.28570188993 562.966792699619 0.509582034411428 413500 681.686486822371 -3309.83143418527 2029.94595293845 -1279.88548124682 169.88483191608 0.506753558586766 414000 696.456493160694 -3261.31671965125 2073.92850968695 -1187.3882099643 -177.764256323098 0.503465267784614 414500 689.255449376274 -3232.9537879243 2052.48503094755 -1180.46875697675 -348.872697192729 0.507291613628855 415000 709.922580157883 -3336.9781267009 2114.02821729489 -1222.94990940601 495.845405483135 0.525492463140482 415500 692.835139705438 -3321.53987174807 2063.1447374797 -1258.39513426837 565.323605413542 0.543732485816872 416000 692.271867548247 -3432.28378689327 2061.46740917996 -1370.81637771331 335.499566123487 0.554741867297717 416500 684.743326701101 -3452.42346834901 2039.04870011118 -1413.37476823783 1154.30492530499 0.556377332295143 417000 675.19775124385 -3469.67482786867 2010.62360640242 -1459.05122146625 421.129916520812 0.554715139505743 417500 688.835778211029 -3417.02523034193 2051.23532188051 -1365.78990846142 1378.83275352107 0.554772278292077 418000 716.749180575616 -3501.50487464686 2134.35666762827 -1367.14820701859 617.119537748056 0.540445233992048 418500 720.149431748579 -3335.636959172 2144.48203499429 -1191.15492417771 480.89572973634 0.53134719052409 419000 701.263369493879 -3328.51865417371 2088.24256658473 -1240.27608758897 20.145546691818 0.528496990861456 419500 699.46024694365 -3222.17820544748 2082.87317553145 -1139.30502991603 290.933446201433 0.525969537432679 SHAKE stats (type/ave/delta/count) on step 420000 Bond: 1 0.957217 1.7936e-06 1000 Angle: 1 104.52 0.000112281 500 420000 734.273157215345 -3278.7705638558 2186.54007766626 -1092.23048618955 307.98789644196 0.519532691710047 420500 721.877063335577 -3281.34849220204 2149.62662684992 -1131.72186535213 -59.2014731667504 0.505547902959915 421000 693.388598294741 -3200.77174324427 2064.79284265002 -1135.97890059424 247.126120202985 0.475769527464177 421500 648.434813477459 -3208.63525474902 1930.9281477747 -1277.70710697432 72.9998594907792 0.457446519723146 422000 712.351065513876 -3118.67187178611 2121.25983199676 -997.412039789356 -100.384410404379 0.449364101012087 422500 700.316296616035 -3024.80861595683 2085.42234527673 -939.386270680108 210.291904195759 0.44229554930432 423000 689.506339231719 -2966.29899611576 2053.2321380951 -913.066858020662 -50.0317072712017 0.441491999774719 423500 701.865094982193 -3171.05672166758 2090.03440233826 -1081.02231932932 163.479413784667 0.445339574687217 424000 702.775596931965 -3076.40743227242 2092.74572166732 -983.661710605098 402.715546256156 0.450553930710681 424500 708.620506542156 -3129.2349958045 2110.15086440941 -1019.08413139509 -103.239407217984 0.450979771583702 425000 716.173262827678 -3155.54599790248 2132.64168291866 -1022.90431498383 149.660707089223 0.461601259185732 425500 723.105483284972 -3274.61683396767 2153.28465169417 -1121.33218227351 -218.018530800689 0.480964054829979 426000 733.589512033739 -3220.08323219753 2184.50429905472 -1035.57893314281 230.556027470404 0.496701561560446 426500 746.910908661431 -3295.37056198926 2224.17314344963 -1071.19741853963 -121.421785592662 0.505026841460195 427000 730.812827846615 -3204.89540887118 2176.2358076922 -1028.65960117898 547.076546378187 0.507926101887387 427500 707.79375374353 -3145.32798459467 2107.68893575145 -1037.63904884321 597.973526401921 0.508511340700572 428000 696.318069949457 -3311.24303197935 2073.51630900104 -1237.72672297831 787.873624172445 0.505972427628171 428500 699.893269793264 -3302.36395126254 2084.16264363459 -1218.20130762794 389.855348400148 0.483204320773476 429000 728.147563279873 -3218.72192963719 2168.29910493315 -1050.42282470404 112.182245114405 0.46196152136064 429500 716.514312151918 -3109.88157555793 2133.65726956864 -976.224305989292 86.0359868941741 0.457517081538962 SHAKE stats (type/ave/delta/count) on step 430000 Bond: 1 0.957191 2.52081e-06 1000 Angle: 1 104.52 0.000220987 500 430000 710.475440137061 -3116.14296340201 2115.67453990649 -1000.46842349552 809.018217472817 0.461664469644091 430500 696.133318042285 -3100.61398753163 2072.96614936973 -1027.6478381619 173.418349082211 0.465176319388021 431000 698.669669731104 -3182.7897794042 2080.51897159149 -1102.27080781271 202.605552043126 0.474858819407784 431500 705.937155494434 -3139.82956644022 2102.16030319845 -1037.66926324177 168.8123025247 0.479045623022498 432000 736.994057092316 -3161.21744987631 2194.64245287888 -966.574996997435 189.608577646297 0.47261892623414 432500 709.437165210309 -3086.52414403916 2112.5827344705 -973.941409568666 556.234966012861 0.456425456631574 433000 695.697717198897 -2997.64563791257 2071.66900444134 -925.976633471231 -425.439772797218 0.444377587125541 433500 707.941908173988 -3111.10663716173 2108.1301143465 -1002.97652281523 90.1079435066603 0.437598451886714 434000 687.494928444164 -3054.689574786 2047.24250023836 -1007.44707454764 611.455586561879 0.430615836970532 434500 712.41016882085 -2957.29075871575 2121.43583155244 -835.854927163302 289.970425990051 0.410612840745719 435000 704.66243685075 -2908.60960160983 2098.36440874858 -810.245192861246 433.608531879297 0.38879254382448 435500 712.859361130391 -2820.12043548556 2122.77344954616 -697.346985939403 -203.329159335991 0.380665041217674 436000 703.583719484994 -2803.56207405189 2095.15217263519 -708.409901416694 695.474269799332 0.382620590468575 436500 731.029398393636 -2779.94646924969 2176.88071779963 -603.065751450064 782.254428565817 0.385234976454781 437000 721.474769491631 -2835.0524976665 2148.42866447837 -686.623833188138 25.5900099192786 0.390168330464402 437500 669.403348519636 -2941.15808763503 1993.36886454221 -947.789223092822 -222.931197562388 0.402199423627861 438000 694.198751378891 -3007.76576910119 2067.20534019284 -940.56042890835 -91.0800471581586 0.420811096072457 438500 678.704014227287 -3045.37209476918 2021.06465883745 -1024.30743593173 -17.3993311762269 0.427928648621696 439000 716.645730192013 -3043.11473152478 2134.0486100511 -909.066121473685 156.439663017221 0.432269185832346 439500 702.217334838145 -3013.95444797796 2091.08331248079 -922.871135497169 -39.7831305465074 0.432282299411757 SHAKE stats (type/ave/delta/count) on step 440000 Bond: 1 0.957191 2.64293e-06 1000 Angle: 1 104.52 0.000188676 500 440000 727.628270656523 -3078.42791948208 2166.75274017524 -911.67517930684 595.748387520161 0.438440323980933 440500 710.448894982106 -3040.5152164576 2115.59549296788 -924.919723489718 -22.5671320774794 0.442934397139779 441000 737.809029454098 -3040.57698521066 2197.06930140754 -843.507683803116 646.59432286598 0.448689647597236 441500 747.922381490934 -3123.7284413564 2227.18513681674 -896.543304539664 261.874084515781 0.451874599612473 442000 728.814261916123 -3085.16327801657 2170.28441962641 -914.878858390167 53.931533373814 0.447383120987809 442500 673.180605420937 -3149.61989124734 2004.61689058971 -1145.00300065763 221.271612726695 0.440380959581809 443000 693.761077225078 -3027.69738264464 2065.90202130005 -961.795361344593 -428.073862581234 0.434127447562739 443500 735.928560583807 -3041.19874228162 2191.46958622077 -849.72915606085 85.0515619613386 0.435182953532419 444000 707.589539091351 -3093.63108109406 2107.08081938897 -986.550261705089 68.7132147803078 0.439623366858189 444500 700.95366242622 -3084.67833478923 2087.32031182284 -997.358022966388 11.2916956697824 0.449018256401121 445000 705.832494462391 -3135.70583558878 2101.84864051695 -1033.85719507182 267.065761873433 0.463100490250576 445500 680.141752298562 -3003.74459564837 2025.34599730549 -978.398598342883 564.252918567708 0.472037248318837 446000 676.472245012407 -3187.6084546301 2014.41883121257 -1173.18962341753 539.15789421336 0.486244784758287 446500 716.410813413426 -3260.53799817603 2133.34906799886 -1127.18893017717 259.715068046658 0.50028054337301 447000 696.604257131332 -3277.78476653271 2074.36852555933 -1203.41624097338 207.675821818396 0.500822811624801 447500 715.189359951447 -3167.19627327287 2129.71178816454 -1037.48448510833 182.616511831087 0.505952362628626 448000 684.34880930122 -3231.87616883332 2037.87389466214 -1194.00227417118 545.573634282757 0.519746167120497 448500 704.102515087138 -3328.32247120471 2096.69705734882 -1231.62541385589 231.205956701479 0.531653856166424 449000 705.761959748026 -3415.25208425389 2101.63860018209 -1313.6134840718 -137.086770229805 0.542459702878635 449500 699.47419886628 -3429.37060590006 2082.91472197461 -1346.45588392545 485.631015138532 0.55504722583123 SHAKE stats (type/ave/delta/count) on step 450000 Bond: 1 0.957176 1.73771e-06 1000 Angle: 1 104.52 0.000137958 500 450000 706.218214675957 -3419.47723114206 2102.99724944735 -1316.47998169471 626.22287299216 0.569218423319363 450500 729.347045580582 -3538.2407493142 2171.870958401 -1366.3697909132 288.60257340524 0.577916524746796 451000 665.012126109158 -3456.87620184652 1980.29255404917 -1476.58364779735 171.347022098795 0.563397479056897 451500 697.161965179363 -3418.5295117524 2076.02928489211 -1342.50022686029 122.323352201095 0.537183452061604 452000 711.134541400598 -3343.43028625491 2117.63723092113 -1225.79305533377 374.749611995662 0.521119232242241 452500 713.731002175446 -3345.0502313598 2125.36904773686 -1219.68118362295 390.339500652488 0.517927655497833 453000 701.860388470453 -3352.70152442707 2090.02038714998 -1262.68113727709 568.403277483829 0.51488116795105 453500 712.340161644804 -3414.46154766223 2121.22736213661 -1293.23418552563 96.5336715614424 0.500719053168747 454000 693.174741398647 -3206.15416328896 2064.15601333167 -1141.99814995728 139.764687560284 0.48223129146557 454500 697.179676435602 -3280.40081561457 2076.08202598882 -1204.31878962576 -23.3201585134469 0.471262192486307 455000 693.432550239842 -3206.03611784906 2064.9237240373 -1141.11239381176 18.7541135703858 0.469727798901069 455500 719.224994018221 -3120.80411587798 2141.72921729032 -979.07489858766 138.091638527423 0.469211658681995 456000 701.085665105281 -3159.02874304861 2087.7133932603 -1071.31534978831 490.518810213305 0.473689952261028 456500 730.565500282027 -3144.95162728152 2175.49930843852 -969.452318842997 254.29863914541 0.468949113822484 457000 684.032213346612 -3153.41956394156 2036.93112597126 -1116.48843797031 411.254227716895 0.47306600185816 457500 699.206366603311 -3159.70902081193 2082.11716323054 -1077.59185758139 548.786413897536 0.489021883510068 458000 710.2188650091 -3339.16596543569 2114.9105029882 -1224.25546244749 207.208845498623 0.515173348338928 458500 661.508887793263 -3270.93546599946 1969.86050855758 -1301.07495744188 671.141455241475 0.523701287685462 459000 699.152268582093 -3473.90319885423 2081.95606856113 -1391.9471302931 100.611086546572 0.526266343719576 459500 718.76926926082 -3242.10192738818 2140.37214678236 -1101.72978060582 555.116638835623 0.526996587691666 SHAKE stats (type/ave/delta/count) on step 460000 Bond: 1 0.957211 1.60418e-06 1000 Angle: 1 104.52 0.000124357 500 460000 711.190994419663 -3336.18537428703 2117.80533837199 -1218.38003591504 572.51917873423 0.524075483347879 460500 697.529499080753 -3274.50081584632 2077.12373809034 -1197.37707775598 -203.534170027633 0.50931918479195 461000 705.191634583441 -3171.36429729971 2099.94026923071 -1071.42402806901 -254.99865741317 0.486472190803469 461500 707.043058750645 -3130.18290311629 2105.45349425136 -1024.72940886493 -226.387262639266 0.472490049939682 462000 699.848640672823 -3115.93955012135 2084.02974573479 -1031.90980438656 281.821994311162 0.461505351654291 462500 754.432984469817 -3108.76978065944 2246.57260073696 -862.19717992248 513.692120159645 0.456881189627557 463000 728.979713429926 -3172.24308167592 2170.77710598201 -1001.46597569391 339.515572959507 0.452055742734758 463500 732.114630705512 -3198.37996043198 2180.11235431007 -1018.26760612191 172.370582637541 0.454109919234377 464000 721.690778634174 -3124.44712232837 2149.07190281913 -975.375219509242 -138.611245990257 0.45574494374417 464500 720.259347085732 -3136.27960291734 2144.80934409919 -991.470258818154 382.646126261093 0.449797331582759 465000 698.366072101494 -3051.06723565769 2079.61490969286 -971.452325964834 317.75026651472 0.443036251632376 465500 691.680775638157 -3053.83307642661 2059.7072384066 -994.125838020014 -149.521585193852 0.437962749559094 466000 684.54158787534 -3093.9002505332 2038.44795633699 -1055.45229419621 426.654972466741 0.446830109354054 466500 710.354229573712 -3170.51804938827 2115.31359554675 -1055.20445384152 148.530758974873 0.459530277970509 467000 743.215653560954 -3240.13158787422 2213.16930476236 -1026.96228311186 326.822499427566 0.469255345717384 467500 695.604797424649 -3244.31161571734 2071.39230522062 -1172.91931049672 47.3842957478201 0.476984162696885 468000 719.42000075992 -3235.60400946707 2142.30991406774 -1093.29409539933 232.714516268125 0.469953500836808 468500 751.231459104015 -3066.03678049411 2237.03900489024 -828.997775603868 33.1472573770358 0.454247252542146 469000 694.422487360365 -3034.76903546595 2067.8715877405 -966.897447725445 365.693009791166 0.439728695858746 469500 695.261318295732 -3135.21064571814 2070.36948302721 -1064.84116269092 175.732430901338 0.430404385431376 SHAKE stats (type/ave/delta/count) on step 470000 Bond: 1 0.957204 3.47609e-06 1000 Angle: 1 104.52 0.000257077 500 470000 731.730252378968 -3047.0484535612 2178.96774129008 -868.080712271114 267.566313535938 0.429360187616367 470500 712.562637820578 -2976.27488134544 2121.88985819802 -854.385023147418 138.013738182154 0.428572121636618 471000 734.420710909232 -3009.81753174258 2186.97946737038 -822.838064372207 357.308280400688 0.427201476093383 471500 717.813578733132 -3087.0998146249 2137.52626358467 -949.573551040233 16.3085973148813 0.428894577968443 472000 726.216398036789 -2979.75347769184 2162.54842460512 -817.205053086722 -219.7396227974 0.431630675558915 472500 692.689127320089 -3031.79582450665 2062.70993752921 -969.085886977445 433.765996045309 0.447978823804299 473000 703.707549120689 -3141.60271784665 2095.52091614514 -1046.08180170152 81.6258735694512 0.470539198839282 473500 699.383802053923 -3185.06202547732 2082.64553570357 -1102.41648977375 444.473908407752 0.475788164716093 474000 678.949061632079 -3130.66602406603 2021.79436816462 -1108.87165590142 402.19126486673 0.478159897832602 474500 695.83964695496 -3135.60502656798 2072.09164701897 -1063.51337954901 241.340976066219 0.472224098409646 475000 711.565044982172 -3206.41060799655 2118.91919707425 -1087.4914109223 -177.198792863876 0.468449209266957 475500 709.411441508941 -3251.46593078157 2112.5061336804 -1138.95979710116 -62.8454637862233 0.469399503982483 476000 720.439526866272 -3227.50018442308 2145.34588871813 -1082.15429570495 332.165415100408 0.475688174233493 476500 693.202658897708 -3235.57474893656 2064.23914687668 -1171.33560205988 -144.27985460657 0.479144706092314 477000 692.334117850613 -3174.01972745028 2061.65277995054 -1112.36694749973 -210.914607892223 0.478525142862495 477500 718.190290408662 -3242.06215155511 2138.6480466271 -1103.41410492801 256.292780749661 0.469200483660184 478000 708.223725679815 -3229.5910396372 2108.96931875568 -1120.62172088152 260.34638816424 0.455850531735431 478500 713.347669193529 -3046.58452124819 2124.22754757467 -922.356973673523 261.59866335359 0.445639074240735 479000 691.422152769835 -3176.09938174817 2058.93710366719 -1117.16227808098 406.86884488316 0.442813882305406 479500 726.144624639595 -2991.72504940716 2162.3346956843 -829.390353722853 -280.958329652475 0.449960807601085 SHAKE stats (type/ave/delta/count) on step 480000 Bond: 1 0.957167 2.00779e-06 1000 Angle: 1 104.52 0.000272526 500 480000 727.133156716588 -3146.48471206967 2165.2783754078 -981.206336661872 201.209447180183 0.470364681353609 480500 709.28278662478 -3219.84767533213 2112.12302140449 -1107.72465392764 525.531638924506 0.481096908166273 481000 681.443689684197 -3182.80979599181 2029.22294452102 -1153.58685147079 65.2836900629617 0.476218304944112 481500 729.316191345267 -3041.66325491003 2171.7790797569 -869.884175153128 248.15720236056 0.473371800585441 482000 715.931493485168 -3123.7259052419 2131.92173510121 -991.804170140697 191.383201100183 0.467135341464053 482500 719.172164260857 -3103.60459766397 2141.57189929411 -962.032698369867 732.551775698654 0.463780362000493 483000 712.727895584773 -3184.87248575361 2122.38196760037 -1062.49051815324 568.9555109108 0.450986745868306 483500 703.350722936366 -3070.29794397384 2094.45834869988 -975.839595273959 684.208896427315 0.435748548782448 484000 697.350680396186 -3066.7161147876 2076.59124658279 -990.124868204807 -193.605460761578 0.426062805762432 484500 724.005784320263 -3003.73119176077 2155.96559444181 -847.76559731896 129.97570822406 0.424505677088413 485000 694.42248868599 -2965.79297875228 2067.87159168799 -897.921387064291 287.876373635888 0.42195287148763 485500 700.712934751097 -3023.05391563122 2086.60346591299 -936.450449718231 140.429887341515 0.416936149227232 486000 698.088002899216 -3116.90677846214 2078.78686709159 -1038.11991137056 228.300528099372 0.413858466504626 486500 704.013639589448 -3166.07835925247 2096.43240129308 -1069.6459579594 -278.146278534108 0.418180029326331 487000 698.012251513018 -3067.41034881503 2078.5612923988 -988.849056416231 269.983397169347 0.434614245365489 487500 745.752977261811 -3087.16399188006 2220.72502146999 -866.438970410069 -72.1603341185103 0.446339835151364 488000 689.994824611074 -3147.74774995574 2054.68676414103 -1093.06098581471 -193.622187112336 0.456970783947471 488500 682.535293095303 -3152.64635036313 2032.47355307704 -1120.1727972861 374.395731694407 0.46700222470513 489000 698.298014553046 -3218.88176771647 2079.41224593509 -1139.46952178138 162.023045357923 0.467845051302524 489500 704.58329804596 -3239.78375646213 2098.12874690166 -1141.65500956047 90.6417955730025 0.471037238825861 SHAKE stats (type/ave/delta/count) on step 490000 Bond: 1 0.957205 2.54745e-06 1000 Angle: 1 104.52 0.000160461 500 490000 701.0161361724 -3131.44334224102 2087.50634797094 -1043.93699427008 177.212434592792 0.469874237456126 490500 734.000100518546 -3136.43804211708 2185.72696145036 -950.711080666715 -233.876884734246 0.471227168875457 491000 716.173565482429 -3170.46918997273 2132.64258417282 -1037.8266057999 502.453710374406 0.485901588644593 491500 694.329924857628 -3284.31504874044 2067.59595241333 -1216.71909632711 -97.2245609683527 0.492020618871053 492000 677.37773120127 -3244.74562499735 2017.11521446213 -1227.63041053521 -79.1877414819512 0.492149257766337 492500 662.84652330455 -3190.38566159322 1973.84375869549 -1216.54190289773 728.858225369598 0.496766695743773 493000 686.157579240638 -3147.22335351312 2043.26010267608 -1103.96325083704 444.397376744394 0.497965557607492 493500 711.307273887215 -3283.43696098816 2118.15159877047 -1165.28536221769 -287.867705534804 0.493266700069829 494000 682.322662496545 -3295.94586064468 2031.84037546275 -1264.10548518193 -238.394474996773 0.485814835924932 494500 707.030641896844 -3241.86770023178 2105.41651898104 -1136.45118125074 526.547763886063 0.486180057440999 495000 724.530936239838 -3227.03266031909 2157.52940718334 -1069.50325313575 696.745300319509 0.491256807704935 495500 705.79626499858 -3264.55475508042 2101.74075536027 -1162.81399972015 340.915849103561 0.495005246558213 496000 717.940457359497 -3264.25020560032 2137.90408646819 -1126.34611913214 228.346434382756 0.499163478512038 496500 709.912957929419 -3156.61849155195 2113.99956394162 -1042.61892761033 571.217591445708 0.499325835724485 497000 709.00843327746 -3187.74051857622 2111.30604398476 -1076.43447459146 278.945220681349 0.497076169433452 497500 754.26538656996 -3148.04617436384 2246.07352281022 -901.97265155362 342.564070477097 0.504754233720855 498000 697.069178580785 -3254.11790119587 2075.75298224579 -1178.36491895008 435.028364533929 0.502883587788887 498500 693.689154798893 -3220.407166431 2065.68784859634 -1154.71931783466 93.1704292323239 0.48735035997734 499000 695.778503404919 -3162.70692496684 2071.90957196782 -1090.79735299902 -229.378993773967 0.467755060681746 499500 685.789706741928 -3135.93934974724 2042.16464119285 -1093.77470855439 141.155788127299 0.453137351377661 SHAKE stats (type/ave/delta/count) on step 500000 Bond: 1 0.957202 2.56494e-06 1000 Angle: 1 104.52 0.000310119 500 500000 700.514157486126 -3115.44877631131 2086.01154116112 -1029.43723515019 255.96022763601 0.44656786637008 500500 711.978663582675 -3068.44605796148 2120.15088263702 -948.295175324467 -291.619334176 0.44325782790949 501000 707.290801324219 -2953.36262107125 2106.19122933092 -847.171391740322 799.947056442301 0.443299611701179 501500 708.443724344744 -3084.56938236063 2109.62443721286 -974.94494514777 -40.7389237312137 0.450753686643926 502000 698.882891218181 -3085.55290788339 2081.15390877029 -1004.3989991131 287.977291571312 0.470695792535837 502500 709.797881867198 -3186.46872520638 2113.65688707872 -1072.81183812766 -112.357914709108 0.480688399511144 503000 696.889058922466 -3169.35990164407 2075.21661666056 -1094.14328498351 461.514964907726 0.479041005989671 503500 704.492479375933 -3212.20965766333 2097.85830441053 -1114.35135325281 542.181983523024 0.477878989933019 504000 680.887459706562 -3157.66746968377 2027.56658662948 -1130.10088305429 144.447664541225 0.471093342171356 504500 703.673116982091 -3013.21949932093 2095.41838311603 -917.801116204906 88.6925230159514 0.462765792106394 505000 690.096641184615 -3012.08980555265 2054.98995651083 -957.099849041818 -291.43323361166 0.456797533960446 505500 729.872763268867 -2995.83574762802 2173.43645590514 -822.399291722885 147.593112680018 0.453450717023611 506000 732.448631966464 -3107.3889324376 2181.10695303111 -926.281979406488 635.759749638455 0.448254724476711 506500 697.649208083606 -2980.04535738019 2077.48021105932 -902.56514632087 53.9853825574374 0.434866325239938 507000 688.661377777076 -2928.83870689831 2050.71598716883 -878.122719729482 -42.2270785668065 0.424398151772006 507500 678.092572868572 -3047.66206156319 2019.24389088096 -1028.41817068223 8.3932989826252 0.422619158811079 508000 692.485542721342 -3074.50411179222 2062.10369735826 -1012.40041443397 -201.586732092485 0.412878761739794 508500 719.538471744877 -3069.96884961184 2142.66270043083 -927.306149181008 -119.820244501024 0.41101694453331 509000 718.966904488668 -3022.63806217055 2140.96067074269 -881.677391427854 306.102370663096 0.411883152963159 509500 675.609964051155 -3171.81390646067 2011.8511057531 -1159.96280070757 179.078579578702 0.409952623391656 SHAKE stats (type/ave/delta/count) on step 510000 Bond: 1 0.957204 2.59461e-06 1000 Angle: 1 104.52 0.000231572 500 510000 708.429862808922 -2978.15131770919 2109.58315992617 -868.568157783017 15.9347131534001 0.408328276778426 510500 681.46148309216 -2889.69718646359 2029.27593025153 -860.421256212058 353.437686777649 0.402991935172997 511000 667.121823279519 -2921.66207739976 1986.57487197051 -935.08720542925 188.592261659775 0.403715534088661 511500 677.202995035538 -2991.83306876563 2016.59487999854 -975.238188767095 290.931695524887 0.419800308733255 512000 699.561805893297 -3034.78523121742 2083.17560074129 -951.609630476136 1050.17811964132 0.430591876159498 512500 705.85139783944 -2946.84976640384 2101.90493154587 -844.944834857971 627.822544232983 0.432830907638474 513000 697.424476586707 -3058.1527442877 2076.81099903672 -981.341745250978 219.909433791755 0.434243914141166 513500 709.650325211777 -3111.46267777326 2113.21748855566 -998.245189217598 331.683166630207 0.438153080976476 514000 686.709156110016 -3106.11400173942 2044.9026044058 -1061.21139733363 -142.651073674334 0.451793106060303 514500 687.392066515078 -3181.2377605711 2046.93619497825 -1134.30156559285 17.2076716489417 0.469799553976028 515000 705.031039251538 -3233.6850696056 2099.46204375557 -1134.22302585003 180.893652802592 0.478547399962374 515500 697.7946913683 -3208.91915201543 2077.91343543841 -1131.00571657702 499.2247147405 0.47768276580608 516000 711.049150167159 -3108.5918289426 2117.38295040936 -991.20887853324 81.4831801592633 0.469581388654936 516500 730.19749938241 -3140.98735224665 2174.40346459931 -966.583887647339 123.26222319767 0.465412963619286 517000 701.575903163845 -3094.06338601539 2089.17323848563 -1004.89014752976 717.184318718521 0.469599649750073 517500 684.906001095988 -3220.30599042065 2039.53311668086 -1180.77287373979 -337.5620821401 0.475186469303986 518000 700.475593703301 -3266.42007723791 2085.89670480102 -1180.52337243689 293.743829285325 0.475003052048699 518500 660.796641298249 -3127.60594532585 1967.73956011868 -1159.86638520717 331.754026021618 0.465464101865191 519000 709.564300469601 -3157.75950193109 2112.96132156304 -1044.79818036805 31.0106415948363 0.460526869605985 519500 702.824616146883 -3169.94601018944 2092.89169251882 -1077.05431767062 137.288219007222 0.45570722248437 SHAKE stats (type/ave/delta/count) on step 520000 Bond: 1 0.957205 2.23472e-06 1000 Angle: 1 104.52 0.00016523 500 520000 697.308973340624 -3070.65290154387 2076.46705009322 -994.185851450647 131.92727582822 0.451494265567749 520500 715.912025631803 -3033.67145262995 2131.86376315822 -901.80768947173 665.511122460719 0.451640191094734 521000 708.072050628053 -3045.86405656901 2108.51765635157 -937.346400217435 637.705921585154 0.458556131409268 521500 751.661836757353 -3087.36295625908 2238.32059605057 -849.04236020851 206.420715306909 0.467442726665021 522000 723.959001424924 -3269.08364266021 2155.82628296814 -1113.25735969207 -174.925716238287 0.474033187898534 522500 707.403121613794 -3147.51291435729 2106.52569997346 -1040.98721438383 302.253804553417 0.479388490866826 523000 682.928154527929 -3108.27201262906 2033.64342733836 -1074.6285852907 130.206761988279 0.482549243175899 523500 702.622950803209 -3228.20024720429 2092.29116756175 -1135.90907964254 -248.919484082245 0.489690418763618 524000 702.475997775897 -3247.39452763371 2091.85356654012 -1155.54096109359 589.823514925671 0.49490651554552 524500 715.655402878732 -3214.87248273018 2131.09958442049 -1083.7728983097 390.202155831192 0.487132311282779 525000 686.712516878295 -3217.48928404851 2044.91261219984 -1172.57667184867 -385.685901822577 0.484296351032789 525500 693.330059323034 -3271.04036718473 2064.6185235884 -1206.42184359633 694.750152674081 0.486985231426893 526000 761.94903590522 -3136.43302295059 2268.95411847028 -867.478904480318 68.4096957568813 0.485461584194225 526500 716.627633670059 -3221.75563056171 2133.99472169888 -1087.76090886283 40.2611963531233 0.4805023585369 527000 704.36581614071 -3141.48834192395 2097.48112292505 -1044.0072189989 -374.387661012683 0.469795984424601 527500 697.484037073497 -3001.91588228884 2076.98835999583 -924.927522293013 506.20894931706 0.456608280344203 528000 701.287633749723 -3043.7801025485 2088.31482139527 -955.465281153225 -121.175166365982 0.44493773830426 528500 711.577643475166 -2982.88912025568 2118.95671323507 -863.932407020611 513.431348984691 0.43750988835899 529000 697.012216765393 -2976.00243947982 2075.58335968635 -900.419079793469 239.078040378294 0.423822547201641 529500 715.817582016339 -2997.85033644603 2131.58252619856 -866.267810247473 -50.7937140983783 0.420401513477857 SHAKE stats (type/ave/delta/count) on step 530000 Bond: 1 0.957181 1.56342e-06 1000 Angle: 1 104.52 0.000108727 500 530000 701.971676824344 -3024.74349304517 2090.35178486426 -934.391708180907 15.5826200914202 0.426148199130009 530500 723.244990434914 -3152.39741625181 2153.70008016445 -998.697336087361 353.030738949573 0.443462672260885 531000 705.360473875748 -3175.06391510901 2100.44304381219 -1074.62087129682 -81.4885822810847 0.457161355663677 531500 686.633997342432 -3096.76020963676 2044.67879443004 -1052.08141520672 15.2616712649442 0.47118427072147 532000 708.009888113985 -3250.28687241764 2108.33254699955 -1141.95432541809 -306.988902442038 0.486694408212526 532500 716.493381070691 -3277.09487981987 2133.59494038294 -1143.49993943693 133.724379756888 0.498148873012091 533000 678.372734772176 -3144.0852356284 2020.07816518943 -1124.00707043897 142.954101132233 0.49903956741687 533500 720.168803960827 -3135.72902066838 2144.53972213437 -991.189298534006 278.579573379947 0.498270537290133 534000 713.207375978997 -3151.05218841698 2123.80977833827 -1027.24241007871 291.173551096374 0.483001318075771 534500 708.089131607695 -3258.03785691635 2108.5685205922 -1149.46933632415 432.201798396689 0.4693709301743 535000 699.633748339784 -3100.21946669601 2083.38983306203 -1016.82963363398 134.256583485678 0.458438440750737 535500 716.975926177899 -3044.02374642041 2135.03187731278 -908.991869107631 407.757721616738 0.456804196265735 536000 712.411414113248 -3143.43681959938 2121.43953982056 -1021.99727977882 377.280832638715 0.456777044856726 536500 696.720037272969 -3044.41487462665 2074.7132990505 -969.701575576151 720.384200647223 0.450414866726137 537000 715.838850267105 -3019.98312666638 2131.64585941758 -888.337267248806 184.427486513338 0.438081778536922 537500 739.682199954336 -2979.23663753811 2202.64728329457 -776.589354243545 168.190155862558 0.411675216338467 538000 709.469774053307 -2964.68473812005 2112.67983803666 -852.004900083394 604.533517477915 0.394269553394276 538500 710.605893874699 -2901.52586459877 2116.06300886089 -785.462855737884 364.050495102466 0.384750122924 539000 715.538181193402 -2999.92957144923 2130.75051825835 -869.179053190872 158.578736571152 0.38107316637298 539500 726.237079351782 -3013.46013661298 2162.61001002963 -850.850126583353 312.775135568757 0.381548292159221 SHAKE stats (type/ave/delta/count) on step 540000 Bond: 1 0.957207 2.66676e-06 1000 Angle: 1 104.52 0.000169041 500 540000 690.645025103106 -2899.80567386323 2056.62295017803 -843.182723685199 11.6436316576518 0.3784817532069 540500 685.266836317072 -2784.71232915859 2040.60762235301 -744.104706805581 161.991309392537 0.372989308207389 541000 694.86986141108 -2730.78424694337 2069.20379126992 -661.580455673449 -78.8532349107499 0.360079941878821 541500 668.817715288055 -2682.81524974893 1991.62494878132 -691.190300967604 66.4235244781305 0.34780328212968 542000 663.332974716199 -2668.91599789177 1975.29232793291 -693.623669958857 -35.2709555386877 0.341286772782772 542500 707.410351222662 -2809.72251691505 2106.54722851414 -703.175288400905 195.334414156495 0.337239939879582 543000 710.702496074277 -2715.07380593279 2116.35067371543 -598.723132217361 122.569872627713 0.333870465594633 543500 685.032743928311 -2736.76295828524 2039.9105351929 -696.852423092335 195.029270455259 0.331832241692702 544000 694.302119710635 -2806.61641446012 2067.51315343359 -739.103261026528 13.6020064712472 0.328508563737808 544500 675.606630011063 -2724.03076207118 2011.84117755102 -712.189584520151 96.2306608240233 0.326701067507033 545000 712.093606271769 -2783.1357330621 2120.49316233751 -662.642570724581 116.107952030756 0.324637363012749 545500 724.226005929863 -2756.02862600674 2156.62137679015 -599.407249216589 10.685833863404 0.322739400697996 546000 739.297307593066 -2754.45463438772 2201.50113956694 -552.953494820775 662.009118009197 0.321219941821371 546500 714.003604506367 -2603.69498777214 2126.18081092875 -477.514176843387 110.803326853391 0.311834369322926 547000 695.361755083174 -2482.37262962769 2070.66856662962 -411.70406299807 55.8397123918861 0.304037367955593 547500 681.464413182665 -2500.95032803965 2029.28465556071 -471.665672478936 86.4689293227363 0.30641307335745 548000 687.639649517476 -2589.04828761812 2047.67345488211 -541.374832736009 338.176516952269 0.313138834708688 548500 698.135180396577 -2597.84997070721 2078.9273536227 -518.922617084515 -138.396782731989 0.319797740085351 549000 720.582216503846 -2732.21005690724 2145.77079409313 -586.439262814108 489.53035126072 0.327288873079372 549500 704.400101612677 -2754.38230800857 2097.58321920598 -656.79908880259 35.5270687552988 0.33788888410867 SHAKE stats (type/ave/delta/count) on step 550000 Bond: 1 0.957181 3.81878e-06 1000 Angle: 1 104.52 0.000338816 500 550000 723.728147159426 -2853.81375241023 2155.13883838617 -698.67491402406 215.231578944124 0.354266419964283 550500 723.778895637402 -2829.95578775433 2155.28995868777 -674.665829066559 622.326569027766 0.363607909914784 551000 698.032095182306 -2858.29073962191 2078.62038345743 -779.670356164476 114.583607820277 0.365966852436497 551500 708.180651681439 -2916.85536216809 2108.84105174383 -808.014310424257 432.590665277868 0.370935030838202 552000 705.432031007394 -2852.2935507134 2100.65612873113 -751.637421982271 -90.2049692096299 0.371023793399204 552500 701.109375582501 -2941.82962047305 2087.78399901266 -854.045621460394 17.9869977854268 0.371308678927718 553000 652.21345487962 -2875.37729229737 1942.18029662934 -933.196995668023 -154.548407837696 0.377893756658298 553500 685.778801401982 -3019.10733884461 2042.13216695269 -976.975171891924 72.5578029965636 0.393836161510944 554000 683.922859275334 -3061.34964561027 2036.6054882203 -1024.74415738998 141.000437043231 0.406791560738902 554500 708.879593301757 -2919.91623583395 2110.92238053784 -808.993855296109 -295.040142050788 0.411466861801143 555000 709.686028505042 -3046.98911009332 2113.3238068663 -933.66530322702 -16.0423290010789 0.416676394120948 555500 685.010351826932 -3053.37213017643 2039.84385533867 -1013.52827483776 -20.0569417768516 0.4177053127523 556000 689.18239067143 -3009.76520399137 2052.26747460003 -957.497729391338 324.853827333351 0.417542663416021 556500 692.414707956988 -2966.13587268797 2061.89276352576 -904.243109162212 -33.587934548161 0.41688758808758 557000 688.212932909766 -2938.92488099598 2049.38059493045 -889.544286065535 119.273529990508 0.417104771639858 557500 670.914288529356 -3103.07927788634 1997.86818588297 -1105.21109200337 222.755909142712 0.425264045896882 558000 693.202722958698 -3205.62425038685 2064.23933763937 -1141.38491274748 -357.967311256905 0.437301466472889 558500 698.807820604132 -3173.78876550606 2080.93036130072 -1092.85840420534 312.814774364852 0.448560160359873 559000 690.367527922059 -3189.34075246267 2055.7966109583 -1133.54414150436 -19.9270318065524 0.452673385624285 559500 714.187487210183 -3042.39080895456 2126.7283822209 -915.66242673366 579.792658078412 0.459766567125271 SHAKE stats (type/ave/delta/count) on step 560000 Bond: 1 0.957186 2.36444e-06 1000 Angle: 1 104.52 0.000229787 500 560000 689.582978762331 -3088.24111172071 2053.46035753029 -1034.78075419042 76.270485004838 0.467401844880525 560500 742.882393248912 -3230.59046884568 2212.17691246064 -1018.41355638503 292.99573162512 0.473004444779129 561000 713.302592178828 -3177.53255696202 2124.09331592224 -1053.43924103977 329.518766385872 0.481219612029184 561500 713.872188902713 -3199.2572524134 2125.78947770161 -1073.46777471179 745.863140716084 0.500777209924839 562000 717.867237855859 -3257.08001790363 2137.68605128932 -1119.39396661431 -48.9929156079104 0.518856862571963 562500 672.949842562149 -3289.92119991584 2003.92971820132 -1285.99148171453 138.286115303748 0.524157176920456 563000 700.790775927948 -3368.27563040137 2086.83526364549 -1281.44036675588 -113.99414122526 0.521609258588519 563500 706.818431257238 -3260.56066653843 2104.78459193339 -1155.77607460504 582.424889685573 0.51164074629477 564000 707.370538303986 -3228.08511627265 2106.42867244078 -1121.65644383187 -130.71259154623 0.501545679948515 564500 694.709239040986 -3299.71926369244 2068.72548527966 -1230.99377841277 -61.5123457450703 0.501017986041638 565000 715.419178277523 -3275.88077086459 2130.39614789581 -1145.48462296878 -304.917359539966 0.502908807363122 565500 704.18386378628 -3303.28719427862 2096.93929988375 -1206.34789439486 873.812619728864 0.521060795491019 566000 716.609612369315 -3294.65733244507 2133.94105734258 -1160.71627510249 74.874879018642 0.537131533343496 566500 676.634467583572 -3429.7794341379 2014.90190232836 -1414.87753180955 219.364735238676 0.54854929758126 567000 699.967921012787 -3466.59592523825 2084.38494221889 -1382.21098301936 220.550721716918 0.548365167054311 567500 702.300022576914 -3398.68492254723 2091.32954244708 -1307.35538010015 -364.688061649328 0.550991941785205 568000 698.77875441242 -3378.12553323265 2080.84380714515 -1297.28172608751 155.847650040111 0.553026421752169 568500 695.714063771513 -3252.92869753526 2071.71768174325 -1181.21101579201 321.710324210903 0.5411224186573 569000 681.424342917262 -3263.50774486057 2029.16533315274 -1234.34241170784 -277.585904975415 0.526886869678885 569500 672.017174799771 -3296.45651918055 2001.15239286735 -1295.3041263132 -255.405247521677 0.511389109715465 SHAKE stats (type/ave/delta/count) on step 570000 Bond: 1 0.957216 1.86532e-06 1000 Angle: 1 104.52 9.99074e-05 500 570000 681.5104016417 -3309.09045594067 2029.42160133872 -1279.66885460195 101.446014840831 0.497592229600354 570500 686.651548722697 -3223.82066270857 2044.7310594434 -1179.08960326518 223.955807268507 0.488829991715817 571000 694.688195522965 -3232.68635442831 2068.66282127639 -1164.02353315192 -571.128493672824 0.482392315525836 571500 689.960886108641 -3231.58960353332 2054.58570107612 -1177.0039024572 266.58549699658 0.479290091164609 572000 712.628904306187 -3152.32362960102 2122.08718847649 -1030.23644112453 433.371965366969 0.468013767388655 572500 720.938546191018 -3210.09128700235 2146.83188305466 -1063.2594039477 -42.401847341205 0.457790318921754 573000 720.261947950937 -3205.25941437606 2144.81708903164 -1060.44232534441 363.932095326166 0.452846660577135 573500 736.455367179645 -3130.74938076139 2193.03832630566 -937.711054455732 410.184855920474 0.436375833812891 574000 714.600396533805 -3114.91801234191 2127.95795567823 -986.960056663686 193.02034819909 0.413170937166187 574500 710.411576896861 -3029.88580013698 2115.48436608246 -914.401434054519 11.8198691205194 0.407299583813024 575000 698.670317579272 -3020.30660233996 2080.52090077271 -939.785701567252 454.02755986886 0.404227925264582 575500 734.195680355554 -2884.62940846226 2186.30936480775 -698.320043654504 12.3965627040714 0.40107630983148 576000 688.780426952352 -2946.41335078962 2051.07049528396 -895.34285550566 -48.5382459182122 0.400702779611333 576500 668.915471275687 -2910.04531036511 1991.91604941968 -918.129260945434 610.452720788251 0.404496891039928 577000 699.837866523363 -3099.38119448491 2083.9976621575 -1015.38353232742 360.931605074073 0.417548392384459 577500 703.290283865722 -3153.95430003467 2094.27837146808 -1059.67592856659 -14.2385972485611 0.430805159969967 578000 734.252763660223 -3106.86614830455 2186.47934914151 -920.386799163044 89.9934733357811 0.445250465038995 578500 700.815695781154 -3077.19716218336 2086.90947071302 -990.287691470335 134.499750094829 0.459440798181181 579000 714.211782489728 -3097.12979555148 2126.80072941472 -970.32906613676 798.220805235595 0.469805111318088 579500 729.782382343561 -3132.04249007935 2173.16731694303 -958.875173136325 17.3728476503378 0.469819236737605 SHAKE stats (type/ave/delta/count) on step 580000 Bond: 1 0.957202 2.79417e-06 1000 Angle: 1 104.52 0.000195773 500 580000 711.161268839786 -3172.22640960151 2117.71682067106 -1054.50958893045 969.872673778854 0.471800491387093 580500 710.783155920006 -3315.21852163298 2116.59086496253 -1198.62765667045 -590.066117202529 0.469613511385057 581000 670.862487250616 -3287.27804131703 1997.71393052047 -1289.56411079656 -310.83828372392 0.478228244996441 581500 692.145457678271 -3282.2430419361 2061.09098217293 -1221.15205976317 325.36487700808 0.492261600967871 582000 694.812123376743 -3244.24527606252 2069.03185726301 -1175.21341879951 -333.548680935226 0.491364578797393 582500 728.042869960633 -3199.5034431926 2167.98734610589 -1031.51609708671 -112.848991735374 0.486617727606289 583000 717.595866584267 -3262.92338250126 2136.87795398189 -1126.04542851937 57.8433512238636 0.482746684581677 583500 710.25899649735 -3179.82476972749 2115.03000770735 -1064.79476202013 165.241353594524 0.468000252789419 584000 694.033095438266 -3145.12810564332 2066.71204508908 -1078.41606055425 2.14035095822657 0.447370511084922 584500 730.485050104105 -2982.18500394709 2175.25974154634 -806.925262400745 437.181501310196 0.434034649931019 585000 707.939761615704 -3025.86933339826 2108.12372226248 -917.745611135783 322.531859367764 0.431381931671717 585500 727.266734593142 -3090.41139873946 2165.67614751441 -924.735251225046 95.132975032679 0.431842167661471 586000 732.038127114512 -2902.20186767783 2179.88453967983 -722.317327998004 106.847853255334 0.427025269329723 586500 700.024916524558 -2879.8071129793 2084.55466512039 -795.252447858909 301.889832123919 0.425634333529513 587000 704.70576961851 -3046.86193040479 2098.49344633147 -948.368484073322 -47.7621137266991 0.426197114815331 587500 697.258720457682 -3106.78481323691 2076.31740558901 -1030.4674076479 436.693292937981 0.438524193353227 588000 728.526643120127 -3145.53686263366 2169.42793996573 -976.10892266793 680.538647146882 0.462052092501338 588500 740.514625307663 -3188.45390478791 2205.12610385178 -983.327800936131 832.739796193894 0.477908761066007 589000 703.038552433812 -3125.76702748322 2093.52875824953 -1032.23826923369 259.80907719428 0.48235473666547 589500 705.05028363589 -3222.04372916551 2099.51935024599 -1122.52437891952 107.698419215574 0.482014649682975 SHAKE stats (type/ave/delta/count) on step 590000 Bond: 1 0.957186 3.50769e-06 1000 Angle: 1 104.52 0.000294212 500 590000 677.079442298678 -3196.93869397915 2016.22696104604 -1180.71173293311 -184.143272971537 0.489609522886569 590500 725.372062282616 -3393.38514053374 2160.03413690801 -1233.35100362573 -172.42648855516 0.497256115561201 591000 711.250826353637 -3347.63585112935 2117.98350765446 -1229.65234347489 103.366191676768 0.498247358209422 591500 668.909086094545 -3172.352514525 1991.89703544057 -1180.45547908443 448.326788775578 0.482569201394694 592000 733.932790638804 -3183.31626902699 2185.52652412233 -997.789744904657 252.767533181069 0.453571216981895 592500 702.425603923178 -3000.38132445182 2091.70350225198 -908.677822199847 269.472930920269 0.440477362470492 593000 708.445290602078 -3041.44991879888 2109.62910125974 -931.820817539142 496.485999781571 0.43608446334157 593500 734.802008516551 -3086.26139868142 2188.11490653457 -898.146492146851 676.449612282206 0.431413810596913 594000 686.866543539598 -2960.00215564123 2045.3712772956 -914.630878345627 281.934317115953 0.418083564594586 594500 693.703853239122 -3014.5696564752 2065.73161804144 -948.838038433759 47.0755621525185 0.409824336413844 595000 692.859073081648 -2893.33611887598 2063.21600698719 -830.120111888796 -167.00768375348 0.408140038290012 595500 706.798304917076 -3103.69836098543 2104.72465912916 -998.973701856265 106.909629421646 0.409914004467921 596000 696.319428886912 -2922.76735951743 2073.52035568473 -849.247003832705 -234.943464688129 0.397822465796326 596500 707.568990710449 -2938.16863579028 2107.01962981948 -831.149005970796 28.8503057963305 0.383090410785263 597000 703.096420031246 -2877.27633718294 2093.70107807321 -783.575259109733 -1.22660106001094 0.370048916245114 597500 696.790688612377 -2938.27657846009 2074.92368667483 -863.352891785253 -9.94559734091646 0.358815415576213 598000 744.464298608156 -2794.74645395701 2216.88755649424 -577.858897462771 168.188427206391 0.353496485132392 598500 694.63594728969 -2729.66487221351 2068.5072349596 -661.15763725391 115.520972867834 0.348819140102435 599000 681.500536515408 -2831.98680256692 2029.39222467719 -802.594577889727 -8.37875870411298 0.345944212566243 599500 713.303000044559 -2931.46546301976 2124.09453047674 -807.370932543018 74.7552668418923 0.342514288794532 SHAKE stats (type/ave/delta/count) on step 600000 Bond: 1 0.957217 1.60695e-06 1000 Angle: 1 104.52 0.00016407 500 600000 719.139313097045 -2831.8422027369 2141.47407413794 -690.368128598963 -284.887432514941 0.335361748001353 600500 691.344336138114 -2834.66085838388 2058.7053790259 -775.955479357979 98.7520460332665 0.326749714836855 601000 715.696468868241 -2729.3359353701 2131.22187192481 -598.114063445289 139.629260329564 0.321886397497401 601500 694.901856404174 -2693.94109316076 2069.29906689589 -624.642026264871 303.162465738325 0.30921077256258 602000 697.052105995072 -2584.72734127776 2075.70214300085 -509.025198276913 436.662494896787 0.291098869588622 602500 713.973906440247 -2623.62816329498 2126.09237515909 -497.53578813589 33.3237226237104 0.28617294970683 603000 715.458309877892 -2598.0973395395 2130.5126751196 -467.584664419909 288.971832532283 0.286271226166253 603500 706.847796902166 -2581.56198100853 2104.87203780951 -476.689943199017 -100.769119672481 0.284571203057698 604000 695.897986727127 -2510.40117966171 2072.26537289837 -438.13580676333 -17.4252521464648 0.283140511367895 604500 707.284053838032 -2606.60514623905 2106.17113646926 -500.434009769783 -2.70086145127986 0.285719698187769 605000 685.517920092618 -2561.87607846167 2041.3553069615 -520.520771500164 647.427495365173 0.289280417653735 605500 708.218809787367 -2520.64615836967 2108.95468006741 -411.691478302256 301.237330167403 0.287708563508348 606000 689.520889177945 -2499.15210887888 2053.27546535041 -445.87664352847 19.0619430643862 0.280783507090525 606500 720.518568831341 -2568.88677799159 2145.58126219289 -423.305515798694 153.620163124577 0.272618813896741 607000 707.298042340674 -2475.3165050936 2106.21279184145 -369.10371325215 186.834747767824 0.264049347764159 607500 679.731980871468 -2403.65731683842 2024.12576796819 -379.53154887023 -51.0275988903594 0.258748183477728 608000 690.831798619762 -2545.01135139115 2057.17912981718 -487.832221573973 110.741784577458 0.257694680567723 608500 703.173503147389 -2545.40995000368 2093.93061843037 -451.479331573315 -53.9025568741434 0.254265000360314 609000 715.59690992848 -2494.46835969413 2130.92540240289 -363.542957291238 -236.88567094263 0.249131676348531 609500 713.629061822173 -2571.63639021285 2125.06548677215 -446.570903440698 230.374461088632 0.24196403231521 SHAKE stats (type/ave/delta/count) on step 610000 Bond: 1 0.957236 1.97137e-06 1000 Angle: 1 104.52 0.000138099 500 610000 694.038667650462 -2435.15398978729 2066.72863818549 -368.425351601808 73.5828361818766 0.22729100959558 610500 692.213128654677 -2415.19554555662 2061.29249478517 -353.903050771453 -83.7793381443475 0.221346357347418 611000 714.148098983521 -2327.94105057721 2126.61109080783 -201.329959769375 59.0966687808199 0.219739931773558 611500 694.053570787271 -2403.60457844769 2066.77301718204 -336.831561265644 58.0763447407003 0.219491203351404 612000 698.099126544263 -2412.98308220264 2078.81999140706 -334.163090795581 123.229163337927 0.219551865658361 612500 647.371630869654 -2233.72199829979 1927.76217151777 -305.959826782019 66.9166844887648 0.214694602833109 613000 674.984607731906 -2290.39260428804 2009.98890142025 -280.403702867791 11.3347001938405 0.210732260895326 613500 744.339569995199 -2250.3125815723 2216.51613598351 -33.7964455887918 370.56369075742 0.207715437990062 614000 727.17589430818 -2179.75496711682 2165.40564065769 -14.3493264591334 79.6892446495247 0.201605310515263 614500 730.550046150187 -2160.10134507658 2175.45328867285 15.3519435962653 289.180752616851 0.189403675476935 615000 729.004573746739 -2084.92598669611 2170.85113576033 85.9251490642114 271.745520207804 0.183089068017824 615500 730.326260508657 -2170.24346091493 2174.78689324602 4.54343233108602 252.20655518929 0.180780886141427 616000 677.742970104524 -2098.25228066651 2018.20283354781 -80.049447118696 94.5676632894585 0.179595681137137 616500 721.587823786298 -2284.53222226454 2148.76532086273 -135.766901401814 122.393379780914 0.177718412979931 617000 711.284335821767 -2180.66364347697 2118.08329312847 -62.5803503484963 290.892901396958 0.176086911451291 617500 710.993689074592 -2221.02831814849 2117.21779674624 -103.810521402254 84.688644416423 0.174011146494101 618000 668.61400780623 -2159.67847767056 1991.01834268555 -168.660134985012 201.932632511547 0.169600106337195 618500 674.991431053551 -2152.53503906565 2010.00922010696 -142.525818958695 164.024458915312 0.163946997716539 619000 736.067450844987 -2057.91096435978 2191.88317770166 133.972213341885 200.438892449002 0.15915434556217 619500 692.479132127909 -2082.43068355493 2062.08460770569 -20.3460758492429 5.71031464936924 0.157560742623415 SHAKE stats (type/ave/delta/count) on step 620000 Bond: 1 0.957203 2.54028e-06 1000 Angle: 1 104.52 0.000192166 500 620000 690.430043080519 -2020.37227654229 2055.98277042511 35.6104938828198 192.184280352401 0.157338266525086 620500 695.062745838552 -2095.5710984629 2069.77816815798 -25.7929303049277 177.859708565193 0.15783096168425 621000 709.797990395656 -2048.1929961057 2113.65721025793 65.4642141522377 238.250919105642 0.159587272253351 621500 722.005904946171 -2053.63459791404 2150.01029516527 96.3756972512288 -35.9260279662481 0.164249390472713 622000 698.805802069136 -2051.11330943297 2080.92435044819 29.8110410152153 125.23994388929 0.172433265506229 622500 680.888703178812 -2120.74769114668 2027.5702894775 -93.1774016691786 110.154093785345 0.177250984824455 623000 695.971736488552 -2055.95131372364 2072.48498709439 16.5336733707431 308.712225176914 0.179019792306604 623500 723.01633090647 -2098.02611325969 2153.01917113465 54.9930578749654 343.670456935155 0.178711394489353 624000 753.957510172507 -2144.38284513422 2245.15671947159 100.773874337371 110.402592510387 0.17737927244538 624500 706.984972044373 -1999.96421888164 2105.28052195897 105.316303077331 99.9296959730523 0.17285957975059 625000 711.950597645568 -2085.09072448134 2120.06730706885 34.9765825875147 149.930545763978 0.169045169255521 625500 721.848544485165 -2094.07261732004 2149.54170258327 55.469085263233 15.2860265156324 0.165236885988698 626000 708.589142148132 -2128.21202539107 2110.05746659979 -18.1545587912747 124.835374052971 0.161779430865981 626500 696.158227787872 -1978.61256799698 2073.0403263385 94.4277583415196 191.469530775845 0.157758468387647 627000 686.025861252384 -1963.12460421357 2042.86786899923 79.7432647856631 6.18425340664427 0.153513078248027 627500 720.159338951412 -1918.23869413952 2144.51153695258 226.27284281306 182.555841272059 0.15105152213094 628000 708.402965256718 -1835.11256979885 2109.50306360874 274.390493809886 140.511489919847 0.149062691479912 628500 708.385629255184 -1874.31251008965 2109.45143995647 235.138929866816 139.088921711835 0.145162227847263 629000 684.537216851988 -1864.50765687056 2038.43494017584 173.927283305287 130.425569537798 0.137451888554198 629500 673.937170178508 -1807.72593783918 2006.86981124672 199.143873407537 88.0530842829313 0.13304931487149 SHAKE stats (type/ave/delta/count) on step 630000 Bond: 1 0.957209 2.63222e-06 1000 Angle: 1 104.52 0.000219548 500 630000 710.635676523938 -1689.62086674229 2116.15169650463 426.530829762343 188.347841836769 0.131476424911857 630500 714.720082287814 -1728.42226479081 2128.31435941612 399.892094625314 151.141146075123 0.130385340508373 631000 717.799399663905 -1764.25106693857 2137.48404073773 373.232973799166 107.427191129704 0.129161649737043 631500 713.787158561253 -1850.58914147621 2125.53627186453 274.947130388319 134.957011779587 0.129312904360912 632000 715.77440737759 -1857.77317217752 2131.45395949687 273.680787319349 144.896751329154 0.130639981483171 632500 696.204855938432 -1797.12874573925 2073.17917700864 276.050431269392 94.3818080582636 0.134038034326338 633000 691.649611454379 -1936.56524588256 2059.61443678891 123.049190906342 140.075491208746 0.139230592654544 633500 685.385977281326 -1852.20539924777 2040.96240380004 188.757004552271 131.670857310558 0.142768116533939 634000 723.759975592668 -1911.46619201126 2155.23361802535 243.767426014083 102.091331690218 0.145116794838352 634500 718.299867519018 -1938.90970263054 2138.97434855034 200.064645919803 150.861712456216 0.148029755642497 635000 673.822409089736 -1956.53212103069 2006.52807232096 49.9959512902783 227.388642786123 0.149469696275335 635500 679.480441288445 -2059.41858936134 2023.37672604286 -36.0418633184777 90.3330780267311 0.14954408646882 636000 694.001234483867 -1925.53905749729 2066.61716860745 141.078111110163 69.0035011285246 0.149921525961581 636500 709.404248029429 -2019.33717893261 2112.48471272677 93.1475337941629 96.4278602857142 0.151791641411857 637000 687.679794720245 -1950.57510825917 2047.79300044076 97.2178921815846 153.680165285705 0.153513421818717 637500 714.544648845907 -1908.17184925386 2127.79194858315 219.620099329289 175.091583142719 0.154707809100652 638000 716.264012847779 -1949.105014995 2132.91192098204 183.806905987044 257.939964936641 0.154979864059837 638500 712.062610575161 -1845.23755558967 2120.40086244584 275.16330685617 271.031648390115 0.155498764201363 639000 714.077134795414 -1915.79335885061 2126.3997715735 210.606412722888 50.0640222153321 0.156470795706987 639500 730.365452151545 -1969.31937291299 2174.90359926617 205.584226353187 256.883370617742 0.159616458941173 SHAKE stats (type/ave/delta/count) on step 640000 Bond: 1 0.957185 2.48683e-06 1000 Angle: 1 104.52 0.000239875 500 640000 716.675992137937 -1954.27630682857 2134.13872495853 179.862418129955 362.99542432265 0.164178510016601 640500 735.76373173711 -2126.33700646614 2190.97875406149 64.6417475953581 187.492830276802 0.168300715072642 641000 705.232057242692 -2077.84711847605 2100.06064100738 22.2135225313305 154.585288113847 0.173014614448621 641500 711.762631669522 -2139.1383166893 2119.50757648926 -19.6307402000361 116.999967083965 0.178155609030542 642000 700.041775206357 -2201.81881868967 2084.60486739599 -117.213951293671 182.962142475725 0.183579367595723 642500 725.849341956453 -2138.13185127202 2161.45539427639 23.3235430043683 210.532456685807 0.185050419407509 643000 701.138181858592 -2180.36736361349 2087.8697791839 -92.4975844295964 201.451447142987 0.185641726155379 643500 687.660223324677 -2157.92158091695 2047.73472016677 -110.186860750184 -23.4264480738678 0.184215922242822 644000 698.655932398148 -2180.42542957246 2080.47806415974 -99.9473654127246 264.756733324599 0.183225683124597 644500 669.439161085472 -2100.79554554226 1993.47550824792 -107.320037294339 66.5719905432278 0.181362366091045 645000 695.691979482729 -2117.28233027225 2071.65191850237 -45.6304117698796 156.85163701672 0.179402310858548 645500 701.320126436414 -2065.4876553959 2088.41157906778 22.9239236718872 152.02646358947 0.176901135480576 646000 679.415992879106 -2060.47227842858 2023.18480968506 -37.287468743514 141.93643746258 0.173306733200762 646500 699.88820800076 -2042.44043955371 2084.14757048087 41.7071309271573 30.851000863099 0.166852562847211 647000 718.043784162203 -2019.49089321325 2138.21177604255 118.720882829301 114.06393464874 0.161050684016801 647500 718.315270116263 -2000.37834772929 2139.02021485479 138.641867125501 136.744798161668 0.15681241485496 648000 717.999654762806 -2027.34582799121 2138.08036622669 110.734538235479 73.8114608823477 0.153489383234551 648500 698.054451291271 -2035.97969514774 2078.6869561324 42.70726098466 34.4952289976393 0.150337988827431 649000 729.019459558241 -1947.14792504053 2170.89546316508 223.747538124545 147.000148328775 0.149188787498592 649500 659.462629635276 -1979.10544425517 1963.76710118224 -15.338343072925 20.4478583060949 0.148077740875582 SHAKE stats (type/ave/delta/count) on step 650000 Bond: 1 0.95718 1.37302e-06 1000 Angle: 1 104.52 0.000105805 500 650000 664.450431204898 -1949.67141435273 1978.61992253933 28.948508186603 184.833274800591 0.149916690509767 650500 702.031295565086 -2063.75109986835 2090.52931929369 26.7782194253432 65.1598177273058 0.156563909527838 651000 717.254477152553 -2138.09653865322 2135.86135454992 -2.23518410329643 214.128940074516 0.167034179460413 651500 713.459335164184 -2058.55175359061 2124.5600697672 66.0083161765847 -0.123777046495662 0.170542662339882 652000 695.542311929981 -2109.47322821458 2071.20623408752 -38.2669941270565 193.078055026442 0.173394190252057 652500 746.010358100575 -1984.0462413834 2221.49145765746 237.445216274066 289.471087736392 0.173569516554684 653000 709.723430947574 -2075.93018663443 2113.43518495332 37.5049983188887 179.81545840043 0.172357077436051 653500 697.53029757402 -2031.43178038239 2077.12611586694 45.6943354845544 332.392280565715 0.172467057034103 654000 694.364515520923 -2014.11487030851 2067.69895750192 53.5840871934079 193.540041534412 0.171775696729233 654500 711.19006378255 -2104.86538343933 2117.80256709358 12.9371836542491 245.535922907435 0.171451203381231 655000 723.131822653605 -2012.49062799494 2153.36308583624 140.8724578413 312.509159104667 0.171764716737487 655500 738.178880280713 -2088.37585667866 2198.17065401346 109.794797334794 192.722630077376 0.172649013115937 656000 723.123492592025 -2030.34172174382 2153.3382803353 122.996558591482 184.464713543036 0.17463846550605 656500 726.40054764496 -2070.89960618571 2163.09679069285 92.1971845071439 257.030149335759 0.176612197016873 657000 704.919251723626 -1943.68866255051 2099.12915958629 155.440497035775 259.180616676799 0.177215147473254 657500 721.82463863088 -1973.15071593473 2149.47051503138 176.319799096646 292.134578351451 0.178276306214893 658000 715.427101260004 -2145.4975795525 2130.41974118471 -15.0778383677853 246.689385567407 0.180834195232565 658500 716.041279495756 -2115.1963977262 2132.24865909367 17.0522613674752 234.185959696638 0.182619208145256 659000 750.090106436951 -2204.45240269419 2233.64025154516 29.1878488509656 166.280960097086 0.182966177324642 659500 727.654672690678 -2139.21805961908 2166.83136092455 27.6133013054668 102.856970534002 0.184543951854986 SHAKE stats (type/ave/delta/count) on step 660000 Bond: 1 0.957198 1.10488e-06 1000 Angle: 1 104.52 0.000106042 500 660000 707.706134653577 -2047.98341673698 2107.42802106341 59.4446043264347 263.565202353563 0.184500755605456 660500 761.878451194484 -2116.71617540269 2268.74392925475 152.027753852064 163.007291618676 0.185977317226865 661000 701.233199716256 -2147.62988213408 2088.15272613877 -59.4771559953101 -45.5127241274818 0.184853311463761 661500 707.534562969067 -2271.7593312683 2106.91710988453 -164.842221383772 409.021014144744 0.183708852674214 662000 694.789335972709 -2133.50871315855 2068.96400026498 -64.5447128935684 233.373514740253 0.179191259723498 662500 699.76197999997 -2083.57685094373 2083.77168504922 0.194834105492646 253.512808956132 0.175075600546427 663000 739.89949078959 -1951.13520061452 2203.29433829736 252.15913768284 167.851351408948 0.170889896860011 663500 714.21488802918 -1942.28991643579 2126.80997718091 184.52006074512 199.844409318018 0.167372061013811 664000 724.159023780902 -2040.00242052911 2156.42191538842 116.419494859305 195.047349186949 0.166329764338816 664500 713.153541772327 -1981.98087962874 2123.64946926354 141.668589634799 269.592536699689 0.166981474796817 665000 719.202120181819 -2002.19446874644 2141.66110291146 139.466634165013 99.1773123963588 0.171387335036136 665500 723.060026418718 -2035.59468126968 2153.14928890868 117.554607639001 167.009753877984 0.181868662483225 666000 735.66523153663 -2133.64621696546 2190.68543728436 57.0392203189026 110.300236294991 0.190136268556429 666500 735.824593447084 -2182.58414915477 2191.15998984105 8.57584068627739 220.900421870588 0.195498369498604 667000 706.956850679087 -2017.3600955903 2105.19678133515 87.8366857448491 130.800020748499 0.197336904020746 667500 689.79629851426 -2023.55697616327 2054.09558732504 30.5386111617781 103.258176759233 0.197990467766814 668000 718.14950774677 -2064.86660635984 2138.52660282403 73.6599964641864 42.3398756268421 0.200428076759448 668500 705.190584499259 -2178.66061166499 2099.93714225932 -78.7234694056683 405.889763856083 0.206612139608208 669000 695.170128314287 -2237.65949939485 2070.09793483408 -167.561564560769 168.842710219569 0.212453880297598 669500 705.117835736051 -2366.2665957503 2099.72050886507 -266.546086885223 51.5728070592279 0.218235234641651 SHAKE stats (type/ave/delta/count) on step 670000 Bond: 1 0.957186 4.10064e-06 1000 Angle: 1 104.52 0.000270853 500 670000 689.829535861188 -2283.97878904652 2054.19456246858 -229.784226577934 93.3080519662149 0.222623485246306 670500 674.224402264716 -2332.44862699717 2007.72513935168 -324.723487645486 177.652219921932 0.228012304214788 671000 714.53427250725 -2325.67376084087 2127.76104961849 -197.912711222381 182.088914833266 0.231789915375032 671500 698.03633170987 -2142.65770151621 2078.63299911309 -64.0247024031223 128.591740177371 0.230783281089469 672000 727.289604863007 -2391.41200136072 2165.74425127274 -225.667750087974 114.156852280713 0.229520201471719 672500 709.723048366156 -2289.09035649951 2113.43404569119 -175.656310808321 95.7617872793976 0.229076500816464 673000 674.940154298687 -2369.22845296109 2009.85652668699 -359.371926274098 114.01314093388 0.230728862799097 673500 706.506331584005 -2391.84985549222 2103.85521240066 -287.994643091559 25.9867342903397 0.238506083679426 674000 711.242351962804 -2437.41446068129 2117.95827236565 -319.456188315644 -53.4419709716161 0.248369090887776 674500 702.676368275569 -2469.05888459719 2092.45023567286 -376.608648924324 -68.5041016365084 0.257597500179479 675000 705.684288549931 -2415.98505969324 2101.4073086173 -314.577751075946 62.6444440972069 0.267767786209365 675500 727.443269947844 -2353.08354411989 2166.20183965553 -186.881704464356 64.4298062569568 0.272335585009211 676000 685.904764522884 -2409.44807992812 2042.50726361726 -366.94081631086 -67.1195131172244 0.273640925150147 676500 709.538319829737 -2500.62666371263 2112.88395565399 -387.742708058646 152.93116453799 0.276064583136986 677000 695.994776287762 -2672.902550447 2072.55359568216 -600.348954764849 -57.8042470093513 0.279955031357338 677500 684.555963903566 -2589.99115348476 2038.4907656942 -551.50038779056 47.376375870678 0.283940820602818 678000 699.183829565699 -2684.29459356757 2082.05005178096 -602.244541786617 160.769364417297 0.286993395516858 678500 705.391109408383 -2676.46613429234 2100.53427119705 -575.931863095292 213.324203266924 0.287897505613325 679000 679.244721445004 -2557.40280994522 2022.67479260062 -534.728017344595 302.251293167681 0.290837978464339 679500 697.340208591975 -2448.20744815551 2076.56006333801 -371.647384817495 49.1897254347153 0.295010833424608 SHAKE stats (type/ave/delta/count) on step 680000 Bond: 1 0.957172 5.48969e-06 1000 Angle: 1 104.52 0.000208761 500 680000 707.388682094255 -2696.64477799562 2106.48270154997 -590.162076445655 246.156029803264 0.308389944173838 680500 739.52210035193 -2693.76556579972 2202.17053401721 -491.595031782503 95.7354194396968 0.321251243975889 681000 695.772222981507 -2776.48003967477 2071.89086993934 -704.589169735431 -91.0139557568638 0.329506907899267 681500 685.75723067276 -2863.33585087644 2042.06793300448 -821.267917871962 162.704087275561 0.334452430743123 682000 691.095207487651 -2796.88780993868 2057.96351644604 -738.924293492639 64.3284736572081 0.337555118395049 682500 689.213316203173 -2814.04907009056 2052.35956555271 -761.689504537851 125.314780622577 0.340027452041669 683000 690.109852381323 -2866.8545388743 2055.02929719868 -811.82524167562 267.082498133185 0.344956577523809 683500 732.654605563642 -2824.36400126456 2181.72030723145 -642.643694033116 -10.5756142566579 0.353590823144191 684000 715.271335247515 -2757.84573268789 2129.95589659813 -627.889836089763 194.659082114207 0.374198899542157 684500 690.867917292386 -2932.33684683736 2057.28668505662 -875.050161780735 181.315389099083 0.391549510994222 685000 685.518166129265 -2948.4465061446 2041.35603961663 -907.09046652797 -77.2597722610553 0.391897390702297 685500 723.414237701146 -2910.73137989941 2154.20406962261 -756.527310276804 99.4789992441975 0.390622482095346 686000 704.754075566671 -2939.03861954786 2098.63729319636 -840.401326351492 35.3798681007378 0.388195369377203 686500 686.143146692012 -2939.48164914912 2043.21712501078 -896.264524138347 47.6351243929903 0.380956026349585 687000 707.414740867893 -2912.22706445948 2106.56030012806 -805.666764331419 115.679290555707 0.372024837620201 687500 684.822624765189 -2940.32362793442 2039.28483620509 -901.038791729335 92.959011109801 0.36042264222548 688000 713.57208522572 -2789.68632800112 2124.89582019724 -664.790507803875 237.853226949153 0.347335185197065 688500 712.522897535844 -2702.49016206342 2121.77151841613 -580.718643647285 -184.556857618553 0.339733009026574 689000 685.458710975448 -2756.14815742599 2041.17899232112 -714.969165104864 194.863041628843 0.337882888934321 689500 717.807446141592 -2749.51591549996 2137.50800177427 -612.007913725688 -143.699679910704 0.335255742929637 SHAKE stats (type/ave/delta/count) on step 690000 Bond: 1 0.95721 1.10588e-06 1000 Angle: 1 104.52 9.61326e-05 500 690000 697.967091928902 -2633.48090457492 2078.42681486875 -555.054089706167 369.636097099381 0.332330995675608 690500 732.15550796861 -2729.57603212674 2180.23407981937 -549.341952307371 57.1069020564423 0.332992852419922 691000 668.551482448047 -2854.65531801561 1990.83215284571 -863.823165169898 -66.8357209399941 0.336251855689327 691500 697.829109483838 -2751.53371231174 2078.01592670924 -673.517785602501 -77.7480926692155 0.341712821305527 692000 704.800215757038 -2769.99270372339 2098.77469080438 -671.218012919016 61.6705154397673 0.352839555281133 692500 732.196406314489 -2826.70693126297 2180.35586810959 -646.351063153374 -78.8806979649389 0.363858737216213 693000 714.63756323432 -2876.17822173617 2128.06863176577 -748.109589970394 437.789501450209 0.374017710884957 693500 684.759961070791 -2892.934927814 2039.09823442362 -853.836693390375 271.328862834524 0.380598602371775 694000 693.815156026555 -2796.35244726702 2066.06305873635 -730.28938853067 37.7739332173566 0.385497014289905 694500 678.414232179452 -2910.12592364739 2020.2017373822 -889.924186265194 115.592869673846 0.389622681347835 695000 705.549097733626 -2992.32707425464 2101.00473345153 -891.322340803105 425.304984678965 0.396790154752601 695500 710.951925632304 -2945.78478898831 2117.09343234663 -828.691356641681 -168.3750192928 0.404350937409748 696000 710.267456437725 -3121.10907819989 2115.05519996517 -1006.05387823472 301.956077331454 0.408446277346505 696500 697.055648880514 -2935.40195925809 2075.71269310872 -859.689266149372 11.0101586938482 0.407405358777356 697000 693.11643341244 -2962.43136569596 2063.98238210542 -898.448983590543 291.629174347323 0.413418151911674 697500 709.796518573706 -3017.48074522139 2113.65282742349 -903.827917797892 81.973099512066 0.420470003773897 698000 732.198326116856 -2929.54296617841 2180.36158495322 -749.181381225194 462.433325283164 0.422791107247334 698500 728.502321629906 -2920.11980690155 2169.35551472099 -750.76429218056 571.964915903959 0.423514060270947 699000 718.627291773065 -2895.24730317509 2139.94936206791 -755.297941107171 -183.729228115023 0.423450530533764 699500 675.963114169362 -3075.55480660308 2012.90272650118 -1062.65208010189 -66.3577276511087 0.426411742457329 SHAKE stats (type/ave/delta/count) on step 700000 Bond: 1 0.957197 3.51e-06 1000 Angle: 1 104.52 0.000205141 500 700000 703.460552972391 -3100.63033860344 2094.78540379258 -1005.84493481086 438.500157379231 0.429719189744079 700500 726.096641957564 -3153.9835459426 2162.19181145074 -991.791734491857 -354.396218398546 0.431379057240452 701000 684.936263027538 -3068.98668058641 2039.62323154549 -1029.36344904092 -210.623116711552 0.427971068338603 701500 708.873223029191 -3036.90715702456 2110.90341095392 -926.003746070634 204.320206878019 0.419688959884708 702000 696.004288466859 -3077.36344661051 2072.58192132721 -1004.78152528331 182.116866564894 0.411109864052624 702500 679.571779137515 -2952.12192180122 2023.64871456054 -928.473207240683 -67.4826582123026 0.408747239769463 703000 666.408450142444 -3006.67037217155 1984.45056858393 -1022.21980358762 -80.9851994912767 0.407023419032166 703500 688.176855170284 -2996.9187211439 2049.27316158291 -947.645559560992 334.578916213589 0.407728913757318 704000 677.857032905966 -2887.2164908153 2018.54249309313 -868.673997722165 252.513676020151 0.409767890583067 704500 703.90842978023 -2990.16510705087 2096.11910444686 -894.046002604007 71.3796693071598 0.409395370045229 705000 718.272513238745 -3045.62982207189 2138.89289217471 -906.736929897182 300.650733175967 0.40559533622613 705500 726.775170524504 -3042.10736461473 2164.21235365752 -877.895010957211 206.322635723226 0.391660712233467 706000 709.06708542591 -2904.29247378302 2111.4807000674 -792.811773715619 -82.3601264534907 0.375583311878796 706500 729.463595961753 -2860.03264991284 2172.21802553398 -687.814624378854 225.107040955657 0.371648608456471 707000 658.225249454359 -2988.40316094837 1960.08239429857 -1028.3207666498 -538.927015141694 0.371777410387781 707500 734.457990661761 -2858.91362472204 2187.09048010751 -671.823144614531 557.59156579212 0.375437544591037 708000 723.339445797382 -2897.693558499 2153.98135210467 -743.712206394326 333.220518551864 0.378774337099251 708500 702.549473148665 -2896.53630879527 2092.07236365356 -804.46394514171 -91.893811249724 0.389764460837889 709000 692.002832026775 -2938.67673214956 2060.66626733754 -878.010464812026 200.06041523722 0.406716344281208 709500 735.874767022468 -3044.25067110218 2191.3093981809 -852.941272921279 6.81953946974094 0.418568260769845 SHAKE stats (type/ave/delta/count) on step 710000 Bond: 1 0.957193 1.58638e-06 1000 Angle: 1 104.52 9.93205e-05 500 710000 720.338621289249 -3051.64393256068 2145.04540914039 -906.598523420282 370.967479051069 0.425102008242678 710500 712.843275914384 -3041.88803228436 2122.7255505196 -919.162481764763 193.951114662077 0.433302477364258 711000 720.319644327078 -3101.67774185498 2144.98889898756 -956.688842867425 -132.209754315074 0.441471223932453 711500 706.017840678321 -3050.49807353545 2102.40056989827 -948.097503637182 -544.824624822179 0.443004988948161 712000 692.150498647907 -3129.663080318 2061.10599331971 -1068.55708699829 142.093789225595 0.44647405202814 712500 720.50989278724 -3198.29960697105 2145.55542641508 -1052.74418055597 -83.5984150983254 0.444725287135951 713000 711.148075058356 -3009.15442955134 2117.67753184293 -891.47689770841 -103.34552407321 0.432509097895571 713500 704.374770126111 -3025.35336017401 2097.50778636459 -927.84557380942 55.8605559539087 0.423476697843219 714000 704.590355320687 -2936.59643766008 2098.1497622607 -838.446675399379 130.997678620191 0.414550848630164 714500 694.814133576174 -2937.69388103237 2069.03784329366 -868.656037738713 -38.5703469047491 0.397620079987474 715000 719.9994878473 -2957.82611421763 2144.03552766071 -813.790586556913 125.875985261704 0.380366118524203 715500 727.481412711989 -2865.51923470066 2166.31542229389 -699.203812406766 293.060939421986 0.371820075683424 716000 730.310061041741 -2847.53742051916 2174.73865399977 -672.798766519396 -111.694291677388 0.362680337304762 716500 738.932821739646 -2836.88524653321 2200.41576293508 -636.469483598131 105.398616567573 0.356305108356788 717000 684.738918801161 -2752.20783240727 2039.03557413785 -713.172258269426 349.004223338669 0.352446161087766 717500 730.132241226705 -2787.07198851147 2174.20913695511 -612.862851556358 -118.02707365665 0.349317774447553 718000 681.134765802172 -2770.72095658171 2028.3030219522 -742.417934629509 145.340937537212 0.343735253825689 718500 734.121574208247 -2642.99181498774 2186.08868935544 -456.903125632299 123.684109711148 0.339136604097936 719000 715.044055364166 -2870.33655966597 2129.27909591584 -741.057463750133 59.9761450705055 0.33092129112049 719500 696.62399942192 -2751.73562845413 2074.42731472951 -677.308313724625 286.530516374915 0.31690808448011 SHAKE stats (type/ave/delta/count) on step 720000 Bond: 1 0.957214 2.18847e-06 1000 Angle: 1 104.52 0.000159166 500 720000 707.216409329109 -2754.12165408798 2105.96970267267 -648.151951415313 -20.0901844304947 0.305467728440113 720500 667.431281265914 -2631.7654723123 1987.49638501093 -644.269087301366 165.589287452693 0.301342881807956 721000 703.152822999634 -2703.41749499314 2093.8690364817 -609.548458511444 290.688066666587 0.298493717895422 721500 728.573197124294 -2686.85506168218 2169.56656984058 -517.288491841605 361.351796335343 0.295683602095731 722000 694.162555718737 -2607.17294330606 2067.09755569768 -540.075387608384 166.145888930904 0.29653135891992 722500 694.804920149112 -2641.63665064332 2069.01040728115 -572.626243362167 102.09742175275 0.301488042915955 723000 693.405576636862 -2751.70244400095 2064.84340125364 -686.859042747311 155.777508978918 0.307984647126131 723500 689.732293205523 -2859.31886055398 2053.90499044517 -805.413870108811 116.022380418503 0.310726279419063 724000 704.737989965364 -2848.77788156018 2098.58939302245 -750.188488537727 -4.4763065197352 0.307666621686682 724500 713.486436885444 -2686.31163790123 2124.64077406521 -561.670863836013 273.386379283509 0.303760585469439 725000 705.696444862974 -2695.94810192085 2101.44350804173 -594.504593879119 111.017377535054 0.301008694715301 725500 662.481767749387 -2734.49624780467 1972.75757893789 -761.738668866784 37.6376247445378 0.296550402907795 726000 665.423710371727 -2685.44813362085 1981.51818170095 -703.929951919899 17.1146920869799 0.295936080727337 726500 672.77441640058 -2782.97439980834 2003.40732904794 -779.567070760393 113.724980756978 0.301526365448239 727000 697.431604594986 -2656.09642124549 2076.8322250282 -579.264196217289 98.685637443565 0.309905063472089 727500 720.692025380154 -2687.23508397161 2146.09778617581 -541.137297795799 122.393894661893 0.319051061491312 728000 722.331545339533 -2832.56352800933 2150.97999665033 -681.583531359004 87.7240190423294 0.333156900158593 728500 719.254963608422 -2853.80228140519 2141.81846161233 -711.983819792856 311.999478181634 0.343116998053102 729000 715.854318652019 -2850.78340768474 2131.69192162647 -719.09148605827 195.323480149701 0.350559538647968 729500 716.757085964805 -2842.63322497062 2134.38020852735 -708.253016443267 355.912979557554 0.357518511952849 SHAKE stats (type/ave/delta/count) on step 730000 Bond: 1 0.957189 1.68855e-06 1000 Angle: 1 104.52 9.55306e-05 500 730000 744.405567194827 -2825.51505490927 2216.71266437432 -608.802390534951 -89.5053456767406 0.363729902369014 730500 727.560178628696 -2889.10476368251 2166.54997374377 -722.554789938735 95.2939640806502 0.373046829552873 731000 731.656342352761 -3008.24494515607 2178.74764985292 -829.497295303149 69.0429869791362 0.380610974577377 731500 711.922357001102 -2848.31045462623 2119.983211252 -728.32724337423 279.207126882316 0.378082805111256 732000 698.02098961208 -2939.91457463253 2078.58731296569 -861.327261666843 -9.80175423823001 0.379188972397896 732500 693.252864956811 -2990.08441822982 2064.3886519475 -925.695766282323 5.41630524569486 0.38176128536758 733000 685.04335934983 -2904.59681878576 2039.9421461055 -864.65467268026 -91.4360143566583 0.373401832977906 733500 699.143572417779 -2840.69516302235 2081.93017286876 -758.764990153586 136.45520796629 0.361174342523732 734000 719.732882399428 -2792.5689966543 2143.24162216251 -649.327374491788 545.291967072066 0.350858343171911 734500 688.479809309778 -2742.53471966304 2050.17530727786 -692.359412385182 248.193893600011 0.343363177551189 735000 698.443371874208 -2729.48134110869 2079.84509521629 -649.6362458924 145.806323842028 0.333674398317638 735500 677.046762183451 -2756.47682325201 2016.12964524336 -740.347178008652 6.96700111578955 0.322811569765566 736000 681.628168631896 -2782.48904885941 2029.77229132563 -752.716757533781 -82.045378563614 0.318319642862645 736500 710.938372142541 -2708.17127708206 2117.05307236851 -591.118204713548 -113.882903644037 0.316159639281012 737000 697.523256568256 -2793.46244663079 2077.1051489541 -716.357297676689 349.549602800582 0.317337522183276 737500 688.310534801781 -2779.11198727024 2049.67123669837 -729.440750571874 -158.022005613927 0.314840766514888 738000 710.475419822068 -2631.34331354353 2115.6744794119 -515.668834131621 94.8562658823201 0.309765223359884 738500 703.583767163237 -2644.58921826713 2095.15231461286 -549.436903654271 92.2024602800539 0.301337659811131 739000 701.731777497444 -2804.49927514117 2089.63740563398 -714.861869507195 43.0249091570841 0.291010789333753 739500 707.883538495421 -2661.11162616096 2107.95629941094 -553.155326750028 273.906481317137 0.28012755161811 SHAKE stats (type/ave/delta/count) on step 740000 Bond: 1 0.95721 1.5437e-06 1000 Angle: 1 104.52 0.000140543 500 740000 700.393267877075 -2589.11266099589 2085.65155254849 -503.461108447402 146.849085879384 0.272833088664663 740500 692.1042712764 -2556.6848295965 2060.96833610115 -495.716493495344 -164.641662887485 0.270404013730428 741000 695.999402376251 -2616.3170846841 2072.56737138373 -543.749713300377 -119.11027212087 0.273933232611629 741500 702.860762492118 -2650.26236358903 2092.99933016258 -557.263033426445 203.967373403292 0.276036961758187 742000 701.642362906686 -2622.28830416979 2089.37114425114 -532.917159918647 -121.187585927694 0.277308843938676 742500 700.871032295536 -2565.40021464841 2087.07425340359 -478.325961244825 -30.0422022506231 0.278763273429623 743000 705.571579306364 -2412.91701914772 2101.07167973619 -311.845339411524 114.239635448045 0.285240047307476 743500 721.592123119962 -2500.25535468787 2148.77812354422 -351.477231143646 -26.1245574339429 0.287874883098535 744000 678.186507013928 -2444.71717024961 2019.52361072563 -425.193559523975 50.23150036459 0.287027288794139 744500 690.54029026938 -2467.97337799143 2056.31106772772 -411.662310263712 145.529604648016 0.286876217543699 745000 718.654446825547 -2472.5215100233 2140.03022517721 -332.491284846099 284.736525675614 0.283602194776587 745500 697.232129959768 -2413.62457246996 2076.23822362682 -337.386348843146 297.864643992507 0.278336125935292 746000 695.161185662515 -2409.85548287013 2070.07130514415 -339.784177725982 25.9695649321647 0.274151604876514 746500 702.267244987709 -2576.26321158883 2091.23193638353 -485.031275205303 28.8809751461842 0.271794830689176 747000 721.376173078318 -2490.92210112346 2148.13506119585 -342.787039927614 249.77777840481 0.270019559052961 747500 729.867997611302 -2493.84595800952 2173.42226459069 -320.423693418822 198.767573256151 0.271791146905828 748000 698.544432162003 -2648.93504843397 2080.14603549628 -568.789012937693 36.2116071780311 0.274374054188909 748500 733.801968849794 -2624.51293156729 2185.13695917379 -439.375972393495 119.737450555488 0.27936512392331 749000 716.349886905836 -2618.22535140528 2133.16763926307 -485.057712142206 36.6787423620582 0.287932231351961 749500 697.469134005758 -2644.98004554502 2076.94398120495 -568.036064340065 18.605539574276 0.297183552370036 SHAKE stats (type/ave/delta/count) on step 750000 Bond: 1 0.957192 2.60985e-06 1000 Angle: 1 104.52 0.000223258 500 750000 691.06662550508 -2663.17918825235 2057.8784041826 -605.300784069745 -59.4605294901628 0.300946322743458 750500 686.949879494762 -2676.83366551156 2045.61943753963 -631.214227971925 77.788676872899 0.306056090832264 751000 749.359124527525 -2654.64206564845 2231.4635122414 -423.178553407052 383.978487223536 0.308891014852133 751500 698.365910528286 -2741.94216184092 2079.61442855543 -662.327733285483 32.0193559048927 0.304987566844923 752000 705.098751646828 -2688.39301457746 2099.66367970617 -588.72933487129 125.756175411091 0.302577603340997 752500 699.390063918151 -2664.86817288448 2082.66418246597 -582.203990418514 -63.5012441025366 0.298811272810388 753000 706.122688691482 -2680.80023812357 2102.71278937761 -578.087448745965 259.926519977959 0.29511896006646 753500 702.111792851864 -2624.94985087321 2090.769026468 -534.180824405215 220.885531655678 0.289290580100098 754000 736.058543069546 -2528.84909037464 2191.85665186749 -336.992438507144 221.640145024443 0.282580194494487 754500 730.732405919615 -2420.05783027419 2175.99632492644 -244.061505347742 205.422908275753 0.274943380717244 755000 737.153710729489 -2461.78362981159 2195.11787414792 -266.665755663677 -94.8215690585491 0.271240617592708 755500 709.858022567587 -2402.1257484058 2113.83597581485 -288.289772590953 287.07216037042 0.271090539793507 756000 712.315012531342 -2486.16654015256 2121.15247237118 -365.014067781381 131.765943606452 0.272939065246565 756500 698.566158418295 -2587.76912180131 2080.21073257754 -507.558389223764 153.479068599357 0.276310056480483 757000 673.415323792266 -2479.17602899484 2005.31584181901 -473.860187175838 37.9126130351835 0.277714148711864 757500 678.799056464109 -2532.81834415704 2021.34767838929 -511.47066576775 108.927270108426 0.278792111768675 758000 731.465308700807 -2509.76565037453 2178.17878425832 -331.586866116214 325.401735921882 0.285595428297627 758500 727.144051669807 -2551.55565613579 2165.31081871806 -386.244837417725 70.6365992983288 0.296382406292996 759000 715.340504097226 -2585.2358115571 2130.16186962129 -455.073941935806 260.509004900607 0.305117347335323 759500 710.55971691004 -2653.15426649925 2115.92550174531 -537.228764753942 320.890698319829 0.308006906678477 SHAKE stats (type/ave/delta/count) on step 760000 Bond: 1 0.957203 1.11998e-06 1000 Angle: 1 104.52 9.00823e-05 500 760000 683.110777203846 -2662.14315865638 2034.18724648258 -627.955912173803 118.093744064837 0.306390517718585 760500 695.52458363243 -2601.96786842633 2071.1534422447 -530.814426181635 382.015282009261 0.308478872806969 761000 699.556962165451 -2716.45914315667 2083.16117694688 -633.297966209798 -27.4024519856204 0.310247742086061 761500 697.622954930159 -2749.92754523824 2077.40203365135 -672.525511586894 -86.9283748001675 0.312706771086589 762000 683.654872572047 -2703.07533581194 2035.80746957933 -667.267866232608 -82.5073061649363 0.316184101356077 762500 758.616794630092 -2820.32039671003 2259.03127296663 -561.289123743396 395.568389310194 0.323317573765928 763000 699.47250189501 -2684.78147040668 2082.90966868394 -601.871801722742 523.565212494604 0.327048302193757 763500 702.162130123985 -2792.61737147677 2090.91892226878 -701.698449207994 98.4487556948777 0.330764067272984 764000 691.082535449348 -2859.56477296475 2057.92578127985 -801.638991684896 145.34379296945 0.334346047444904 764500 673.792787219056 -2900.23789875017 2006.43986344831 -893.79803530186 -165.552642168872 0.338203950138454 765000 705.226921850027 -2864.13412054109 2100.04534868494 -764.088771856151 166.236594349006 0.341135740618658 765500 699.808928345299 -2852.61669969973 2083.91148920471 -768.705210495028 451.525815337597 0.345196483337203 766000 717.658656702991 -2698.00853465925 2137.0649322334 -560.943602425841 366.200750424611 0.341549677825231 766500 689.691545172006 -2729.90600438394 2053.7836497595 -676.122354624445 710.22260940692 0.340949390793158 767000 657.328850368499 -2903.41522354854 1957.41307089003 -946.002152658504 203.520630688073 0.345780416804419 767500 724.661718653927 -2904.19352974642 2157.91885488008 -746.27467486633 29.4426612712641 0.354217229630684 768000 717.26211129433 -2991.5680193145 2135.88408772053 -855.683931593975 804.988117332386 0.364168541416846 768500 706.22919900684 -2873.88821610437 2103.02995890903 -770.858257195332 197.762190745993 0.364357703015838 769000 685.471176190815 -2842.41519012318 2041.21611160393 -801.199078519254 140.824632647168 0.367422123710025 769500 728.681722518607 -2934.5906835544 2169.88973993304 -764.700943621361 407.103446617041 0.374296780777166 SHAKE stats (type/ave/delta/count) on step 770000 Bond: 1 0.957177 1.76533e-06 1000 Angle: 1 104.52 0.000106169 500 770000 688.065403679412 -3017.02598992016 2048.94127807455 -968.084711845609 130.46457310377 0.385915566547045 770500 683.553702597032 -2977.73504026727 2035.50620266953 -942.228837597748 185.28166300491 0.398503504865927 771000 693.832680338158 -2956.87669638832 2066.11524314385 -890.761453244475 234.429329737895 0.411948836828121 771500 710.19442701042 -3070.75319517964 2114.83773080116 -955.915464378477 442.766745544979 0.417526093048802 772000 678.293295391949 -2985.97644250913 2019.84160828019 -966.134834228939 88.5921969763322 0.414468775677745 772500 684.084847920541 -3011.50880778383 2037.08786274454 -974.420945039293 -48.1890571248909 0.411090240752421 773000 743.476962164274 -2973.19071946848 2213.94743716198 -759.243282306499 109.92403131093 0.406522443329212 773500 714.094175715712 -2939.60342771843 2126.45051652424 -813.15291119419 247.577288167994 0.400951933053421 774000 745.535415210301 -2907.94678173675 2220.0771588315 -687.869622905248 -35.1009675890963 0.398372961883426 774500 684.258099911468 -3100.41633732648 2037.603777589 -1062.81255973748 -223.377723245078 0.396996193833786 775000 707.106506763628 -3055.90196236998 2105.64243159963 -950.259530770345 -395.853907953217 0.39449946022579 775500 714.91664130183 -2825.77270168863 2128.89967859543 -696.873023093193 -9.99958006046684 0.395954146756253 776000 694.351555994655 -2941.53223697208 2067.66036624566 -873.871870726419 333.148112780338 0.400740147772075 776500 711.693420499738 -3003.86694902865 2119.30147744415 -884.565471584497 404.589385355871 0.397037596252756 777000 684.354036126464 -2898.70097666273 2037.88945925518 -860.811517407549 -8.71365860271129 0.382243425221562 777500 710.694874823524 -2904.19403131722 2116.32797893209 -787.866052385122 -132.808275232437 0.371370489074522 778000 735.991803040266 -2893.90075728284 2191.65791145683 -702.242845826015 -71.9247864503604 0.365871021029251 778500 720.66092657604 -2879.81938208094 2146.00517924759 -733.814202833347 22.8162510843097 0.353349365481092 779000 690.30036755184 -2793.15475548371 2055.5966188441 -737.558136639609 309.393160990845 0.347722981037904 779500 721.92753160729 -2738.75520078256 2149.77691274511 -588.978288037443 5.71138425295979 0.345910097488522 SHAKE stats (type/ave/delta/count) on step 780000 Bond: 1 0.957198 3.38941e-06 1000 Angle: 1 104.52 0.000149326 500 780000 705.613633771242 -2804.26735411555 2101.19691075138 -703.070443364177 32.8866855577959 0.34993653596993 780500 699.270484398093 -2845.84772315959 2082.30809507464 -763.539628084948 -480.377673395327 0.353248948965216 781000 705.449766294565 -2752.43742594688 2100.70894138785 -651.728484559034 -28.0532049750179 0.35790531966086 781500 710.679299376704 -2983.37778743533 2116.28159791113 -867.096189524196 376.431726675937 0.363495796144419 782000 720.751138201342 -2883.30170775867 2146.2738140632 -737.027893695471 -207.745102947507 0.374552382465617 782500 700.989874719088 -2890.18748856283 2087.42814584739 -802.759342715448 610.092183465402 0.387300931783716 783000 716.161401318028 -2976.50821538526 2132.60636136839 -843.901854016872 100.207071481488 0.399490196349068 783500 707.65264519522 -2975.35670126893 2107.26873859029 -868.087962678642 522.702871639793 0.410841331484326 784000 704.163463850947 -3031.86613992179 2096.87855235983 -934.987587561963 -118.190570242464 0.421164725168944 784500 699.258782507934 -2834.7982805724 2082.27324884396 -752.525031728438 12.2084821640047 0.427385612072122 785000 699.146665777593 -2954.81766208621 2081.93938436607 -872.87827772014 58.0739447292292 0.433073830225675 785500 678.751480491434 -3093.81262339204 2021.20600526674 -1072.6066181253 158.62776913105 0.442832365706141 786000 702.056192716351 -3169.77359528388 2090.60345875872 -1079.17013652516 -31.1058957488662 0.447604930981671 786500 723.858248004812 -3072.63909138463 2155.52625648771 -917.112834896924 272.486366109418 0.449406171032173 787000 708.235933512851 -3085.47331871312 2109.00567159785 -976.467647115267 371.4909115704 0.451873585365981 787500 718.120148329076 -3163.09511180451 2138.43917549155 -1024.65593631296 67.9670165303414 0.46394476696469 788000 695.908017500527 -3195.61009426289 2072.29524282871 -1123.31485143419 103.343936014229 0.479088747717597 788500 691.954792875443 -3288.78068483112 2060.52321494804 -1228.25746988308 -204.701861871239 0.494019777850625 789000 685.194499867 -3272.00926165996 2040.39221675687 -1231.6170449031 230.474490838885 0.504175722069945 789500 723.574514747662 -3233.89054176959 2154.68134729822 -1079.20919447137 788.730020731559 0.504653012093015 SHAKE stats (type/ave/delta/count) on step 790000 Bond: 1 0.957214 1.48947e-06 1000 Angle: 1 104.52 0.000145127 500 790000 720.994008291224 -3284.85428628376 2146.99703971836 -1137.8572465654 519.818653322263 0.4993217777076 790500 698.258804421274 -3136.8500002888 2079.2954848582 -1057.5545154306 155.948673376492 0.47908455622342 791000 693.970672970277 -3188.33738379389 2066.52616163867 -1121.81122215522 -353.609868509934 0.46483998881764 791500 722.223175678368 -3147.32421568572 2150.65729030459 -996.666925381125 193.079082564598 0.455785140747862 792000 701.863502118391 -3022.6185364274 2090.02965906185 -932.588877365545 -73.498768041138 0.437327628456098 792500 716.580932317483 -3049.0497084416 2133.85565304563 -915.194055395966 278.437550724164 0.430147213666703 793000 672.513607969407 -3082.43532277466 2002.63068607557 -1079.80463669909 -167.702962790195 0.425420165890387 793500 686.47587393135 -2938.39479160003 2044.20792991301 -894.186861687027 737.159094150756 0.421152652964793 794000 717.127356005824 -3065.99363723729 2135.48280948218 -930.510827755113 235.430563486513 0.420603541754457 794500 702.377285236807 -3030.41538677068 2091.55961745486 -938.855769315821 113.545298734543 0.418952116690643 795000 698.504709200298 -2912.79435243239 2080.02774729942 -832.766605132972 -101.368425896239 0.412128812506765 795500 716.203902921383 -2937.46744659636 2132.73292388561 -804.734522710756 345.718596021743 0.399672011918295 796000 722.607329758923 -2928.41141465507 2151.80123555831 -776.610179096759 293.415675788965 0.385629636528209 796500 747.337625725933 -2997.59677312035 2225.44383400149 -772.152939118856 154.722755758184 0.377694571187962 797000 684.818991795054 -3009.73290646273 2039.27401784039 -970.458888622336 -157.499788738427 0.374089430680407 797500 708.311579182713 -3003.98532175206 2109.23093148544 -894.754390266615 -4.76851772314144 0.379014570786336 798000 720.175634637737 -3019.27082332796 2144.5600627238 -874.710760604161 -50.9467967212283 0.385490130726004 798500 721.381348913849 -2955.50707064312 2148.15047395023 -807.356596692888 -364.767734443714 0.390691372389627 799000 706.656645989429 -2994.27887737181 2104.30282303232 -889.976054339488 74.7560133031676 0.394391404156218 799500 694.971830861771 -2978.06622173894 2069.50743888177 -908.558782857172 -122.337438222251 0.399206486166212 SHAKE stats (type/ave/delta/count) on step 800000 Bond: 1 0.95718 3.60271e-06 1000 Angle: 1 104.52 0.000306926 500 800000 720.992359846535 -2989.36019466955 2146.99213093156 -842.368063737984 8.37315463714532 0.407169626484651 800500 731.090637295265 -3045.09995685669 2177.06307679152 -868.036880065173 59.0457621208806 0.417471063323935 801000 714.223992170109 -3090.98578128862 2126.83708775797 -964.14869353065 180.877656038232 0.42996206682903 801500 710.55779705119 -3104.41215308324 2115.91978473349 -988.49236834975 47.2209192774757 0.439722837932851 802000 755.092828190912 -3129.10199319886 2248.53750266344 -880.564490535425 294.197450089549 0.449861713204207 802500 720.681425437777 -3062.62447520864 2146.06622135746 -916.558253851184 294.352702411046 0.450548810155489 803000 696.457058866725 -3079.75218476012 2073.93019426291 -1005.8219904972 284.930912548149 0.448460068598372 803500 738.313190215256 -3161.87545451869 2198.57060606376 -963.304848454933 406.011383078384 0.446261593509437 804000 688.885611683186 -3126.22777875637 2051.38371745103 -1074.84406130533 389.051712674586 0.445199097486011 804500 718.067749356867 -3064.36640826915 2138.28314029996 -926.083267969182 -150.903197804748 0.445760266790642 805000 700.290251646879 -3079.98103531708 2085.34478780602 -994.636247511055 -78.3395449209924 0.444779980662679 805500 704.294457017558 -3038.51303195528 2097.26862764159 -941.244404313691 474.691069800916 0.443114844483387 806000 710.11982479367 -3000.00812129692 2114.61557813876 -885.392543158156 -46.2136647000544 0.429855407523281 806500 679.275429098174 -3034.09012334579 2022.76623474813 -1011.32388859767 562.920400978247 0.414167116211742 807000 689.186197049695 -2953.43946526177 2052.27880934452 -901.160655917246 37.3610031584961 0.404433174570205 807500 704.485337098399 -2969.14983110352 2097.83703592764 -871.312795175873 -105.678795896219 0.398271424245096 808000 735.243896192652 -2944.98518657337 2189.43077257724 -755.554413996124 196.24887659432 0.392609945903383 808500 728.710451030145 -2838.1314669455 2169.97528853472 -668.156178410777 272.928375347617 0.389481154878815 809000 741.487990789449 -2931.99225047567 2208.0246200446 -723.967630431071 -109.890856159862 0.39317576707545 809500 719.140510649204 -2929.82079237866 2141.47764024377 -788.343152134888 262.750434081804 0.400797205944447 SHAKE stats (type/ave/delta/count) on step 810000 Bond: 1 0.95719 1.6914e-06 1000 Angle: 1 104.52 0.000126448 500 810000 707.463858602567 -2953.15994001438 2106.70656435458 -846.453375659798 430.305084288178 0.407135254592942 810500 711.209365239269 -2945.22291233141 2117.86004353577 -827.362868795636 348.044913751555 0.412146880577697 811000 736.738001568083 -3004.04191675021 2193.87996325177 -810.161953498444 343.987515060421 0.412227491869249 811500 714.55680800704 -2979.18317914399 2127.8281564887 -851.355022655288 316.411703667731 0.411699932790898 812000 741.984320030343 -2969.45578974156 2209.50260377077 -759.953185970783 663.396411116781 0.417553256302695 812500 661.400661854937 -3033.62608817632 1969.53823019391 -1064.08785798241 605.844563914551 0.417189750233229 813000 694.50211361391 -2970.54175731231 2068.10870112658 -902.433056185733 141.003206115444 0.411033764181162 813500 694.806537771924 -2936.9751026099 2069.01522428566 -867.959878324238 -159.436594948969 0.40236054044498 814000 723.981218233318 -2925.90029800877 2155.89244082979 -770.007857178973 142.199351839282 0.393394111495105 814500 718.45929049862 -2919.50235637429 2139.44908296052 -780.053273413766 92.7822778896429 0.395277428934125 815000 695.902055643368 -2759.08113170328 2072.27748943613 -686.803642267145 464.855669340545 0.401055819299867 815500 704.968650974808 -2884.05654593535 2099.27626212089 -784.780283814464 97.4701648549344 0.411321975649676 816000 718.920628644776 -2996.09481040064 2140.82286918165 -855.271941218989 534.906399575635 0.427724692562532 816500 722.050683393268 -3109.68448673452 2150.14363773435 -959.540849000167 516.153578250111 0.443284625262549 817000 708.099275218608 -3079.14290691775 2108.59872653337 -970.544180384381 -163.357666718209 0.450244812993438 817500 717.802516734604 -3075.19372681988 2137.493322842 -937.700403977878 465.109735794081 0.455172261242694 818000 718.108451675194 -3161.51534394632 2138.40434485361 -1023.1109990927 231.263204259984 0.460006627318144 818500 667.635807060188 -3156.88806177212 1988.10542790144 -1168.78263387068 443.052734971166 0.473166153708683 819000 682.851489147216 -3188.65646642239 2033.41513092598 -1155.24133549641 -49.9509910584899 0.484938408409764 819500 702.773930770902 -3184.66989384504 2092.74076012419 -1091.92913372085 377.843121739215 0.485290558987079 SHAKE stats (type/ave/delta/count) on step 820000 Bond: 1 0.9572 1.25094e-06 1000 Angle: 1 104.52 0.000107879 500 820000 711.969905238614 -3217.78450490813 2120.12480178398 -1097.65970312415 53.7506648506625 0.485616811489641 820500 721.613970391428 -3190.9222308997 2148.84318098801 -1042.07904991169 865.40688359942 0.492368778194446 821000 698.370245922441 -3240.98078696235 2079.62733861892 -1161.35344834343 44.9255993461061 0.49899224652573 821500 708.856516372604 -3330.43799301277 2110.85366138343 -1219.58433162933 610.711082462022 0.519482963609382 822000 709.787209279335 -3255.40324991383 2113.62510593451 -1141.77814397932 401.24731960779 0.534335621013022 822500 764.056508723381 -3288.75116097181 2275.2298126506 -1013.52134832122 189.211822226442 0.535406434104226 823000 692.621281376647 -3274.47813107103 2062.50790389502 -1211.97022717602 343.850961035178 0.528094396181151 823500 722.989723273163 -3368.33945483343 2152.93993814618 -1215.39951668724 339.681977443767 0.51601484503662 824000 692.880422137556 -3246.57889077486 2063.27958083011 -1183.29930994475 -218.270824057567 0.495276433079678 824500 670.102236371881 -3136.46323780786 1995.45003322407 -1141.01320458379 -327.728221150705 0.479092652829325 825000 714.640274302119 -3066.75246596665 2128.07670486274 -938.675761103915 498.407564931978 0.478292148528863 825500 716.931142539391 -3062.98391485609 2134.89851928456 -928.085395571526 24.7519869864801 0.476332554425572 826000 659.39093024027 -3111.21523342486 1963.55359262731 -1147.66164079755 -158.939925957036 0.474043988856042 826500 683.60290554563 -3164.29750503258 2035.65272064855 -1128.64478438403 -148.61753954693 0.483961605812284 827000 685.729103007335 -3282.94712323413 2041.98417361993 -1240.9629496142 -431.33855685749 0.491168735305201 827500 721.073470380847 -3142.27737714526 2147.23366425231 -995.043712892948 346.691085147635 0.492510348273104 828000 694.336798755675 -3232.48353666492 2067.61642170793 -1164.86711495699 -285.573861875364 0.488032716873006 828500 703.947548614019 -3047.55888724677 2096.23559365395 -951.32329359282 116.675047271746 0.480818067163433 829000 713.930952348491 -3131.5905530022 2125.96446520869 -1005.62608779351 125.423047462129 0.471815147999994 829500 746.968439594811 -3127.77989988984 2224.34446074525 -903.435439144582 252.886221911765 0.468378850757098 SHAKE stats (type/ave/delta/count) on step 830000 Bond: 1 0.957238 2.75214e-06 1000 Angle: 1 104.52 0.000176729 500 830000 707.819774609467 -3160.23180678779 2107.76642144689 -1052.4653853409 183.516753261273 0.455175031384767 830500 703.111401433412 -3019.967705669 2093.74569013064 -926.222015538361 63.0932426904086 0.434166302986019 831000 688.368302518075 -3030.47497894107 2049.84325909307 -980.631719848 792.345562523761 0.423792498300544 831500 697.644176025746 -3032.55357035515 2077.46522645029 -955.088343904859 -39.7004515485306 0.423319614259162 832000 693.417204128106 -3076.41977493426 2064.87802593705 -1011.54174899721 20.4616820629748 0.425074373203215 832500 699.332673620077 -3009.1981835215 2082.49328395827 -926.704899563223 170.220167950176 0.423859601026103 833000 737.058244761902 -2860.20131734981 2194.83359279822 -665.367724551597 74.494046110447 0.420318740330591 833500 704.816574627328 -3067.42646656801 2098.82340472666 -968.603061841352 -80.5506695924156 0.415855408925195 834000 718.110922606068 -2982.96470168592 2138.41170286382 -844.552998822094 -142.662520927134 0.410538384935593 834500 718.095865080374 -3043.7030363523 2138.36686412353 -905.336172228775 196.772234168138 0.404586939788884 835000 721.539756716117 -2886.68109357646 2148.62218533566 -738.058908240796 81.8982371130814 0.395230939603802 835500 692.712518193277 -2978.29936342549 2062.77959155534 -915.519771870154 596.718709210922 0.386437199039419 836000 695.345307725601 -2938.87136029379 2070.61958920732 -868.251771086462 57.0460616253678 0.37267741521417 836500 701.644667277045 -2865.14709428339 2089.37800627257 -775.769088010819 623.007475073469 0.368000619817892 837000 706.015867223978 -2880.84934440305 2102.39469328822 -778.454651114827 342.870065014226 0.366725272818095 837500 693.594913949877 -2850.63168555971 2065.40721544055 -785.224470119162 181.433647512223 0.368179788401516 838000 704.126059880115 -2905.35272033302 2096.76716972179 -808.585550611226 259.540391235908 0.372974513616555 838500 727.356694655622 -2860.38713644574 2165.94403321889 -694.443103226844 -17.7416787819757 0.375293607082402 839000 722.740690532242 -2858.57620704208 2152.19836116856 -706.377845873518 255.408002040637 0.367572200609764 839500 710.214657910457 -2690.73853040575 2114.89797496684 -575.840555438901 153.886240794265 0.351035628647868 SHAKE stats (type/ave/delta/count) on step 840000 Bond: 1 0.957216 1.66878e-06 1000 Angle: 1 104.52 0.000208943 500 840000 697.246869622797 -2654.06883882575 2076.28211582637 -577.786722999379 347.728708947754 0.339361225894908 840500 701.094079630031 -2701.16148614984 2087.73845027814 -613.423035871698 54.0163052115008 0.335238334405008 841000 708.932235079844 -2666.13879773396 2111.07913876387 -555.059658970095 205.920718636991 0.333801390208232 841500 706.096571997583 -2772.02768279959 2102.63501832286 -669.392664476727 130.306113654343 0.32710290626502 842000 686.478389021231 -2605.08252096249 2044.21541942119 -560.867101541296 57.3351646198795 0.322140711362398 842500 732.293056399982 -2594.30376440919 2180.64367556022 -413.660088848967 200.604952472226 0.31870512191634 843000 690.576960734604 -2651.28350706362 2056.42026611131 -594.863240952315 278.236661079518 0.306770020865164 843500 724.013118770436 -2641.6216412068 2155.987435182 -485.634206024798 475.295615774036 0.290326914366898 844000 721.042836471225 -2657.85215442199 2147.1424417005 -510.709712721492 208.977393484617 0.282421240024477 844500 694.457291335309 -2652.97221309149 2067.97522803476 -584.996985056731 -19.9139855889522 0.277449092091539 845000 677.498130536439 -2618.84223434097 2017.47374312287 -601.368491218099 -266.375938042894 0.276259564719465 845500 726.988191943312 -2534.26549497571 2164.84669506718 -369.418799908536 31.7928468660903 0.279183967914669 846000 737.735397269055 -2706.41578498156 2196.85003733392 -509.565747647639 158.616993984032 0.283115556422194 846500 693.808299752919 -2607.67985638768 2066.04264192424 -541.637214463444 121.859278599098 0.283986702084013 847000 693.597298947659 -2543.34524139237 2065.41431755668 -477.930923835687 188.018783702257 0.283778767154087 847500 707.740153052311 -2664.29908609432 2107.52932204586 -556.769764048456 47.5162557912376 0.281981340154014 848000 684.582407149571 -2486.68921824015 2038.56950916535 -448.119709074803 243.242863452494 0.276007483225528 848500 698.609067239296 -2473.53456148833 2080.33850771937 -393.196053768963 321.758059974523 0.269540251594681 849000 698.018215842071 -2450.6357805033 2078.57905315225 -372.056727351055 259.982142337798 0.259931280609189 849500 717.510522878824 -2377.73769579716 2136.62381500038 -241.113880796781 405.514929859648 0.252850049769539 SHAKE stats (type/ave/delta/count) on step 850000 Bond: 1 0.957211 1.99462e-06 1000 Angle: 1 104.52 0.000106989 500 850000 717.306694337742 -2361.22423829879 2136.0168484108 -225.207389887985 495.364556830069 0.248671032279939 850500 702.992874964581 -2368.79499993611 2093.39273854604 -275.402261390065 293.65636452247 0.245705785378577 851000 717.193380912775 -2385.41448307621 2135.67942038066 -249.735062695551 112.015787269822 0.244327148009764 851500 687.767108564802 -2384.01015561866 2048.05300616013 -335.95714945853 176.328031798293 0.24214205142639 852000 702.814086634331 -2524.6046751558 2092.86033742846 -431.744337727338 252.565555374016 0.241048654924144 852500 719.978789161227 -2451.14115049943 2143.9738905081 -307.167259991335 192.431203398036 0.242053874506562 853000 705.63588372627 -2382.63317871241 2101.26316731805 -281.370011394369 240.551092053503 0.245553380871123 853500 717.459914544805 -2441.16267992604 2136.47311202355 -304.689567902492 -117.947224261064 0.251580379496921 854000 698.22884135027 -2564.22422455523 2079.20625994924 -485.017964605982 213.472913406153 0.262127985762447 854500 700.800710311516 -2570.52588352516 2086.86484654336 -483.661036981796 141.767356828483 0.27048880446273 855000 721.6536195793 -2575.46926191634 2148.96124949899 -426.508012417346 37.2609722191301 0.278386033917519 855500 677.244281498127 -2553.36938989471 2016.71782403405 -536.651565860658 142.867043440677 0.285097756445055 856000 697.213529350697 -2581.42672095885 2076.18283418924 -505.243886769607 204.421966639933 0.287765214328857 856500 708.260710139833 -2612.90842939034 2109.07945216215 -503.82897722819 50.7231572881582 0.288036272308971 857000 698.45831959296 -2625.49180416945 2079.88960697026 -545.602197199188 201.029479719168 0.292361347757581 857500 699.389165149173 -2695.18702024438 2082.66150608543 -612.52551415895 71.2064942411381 0.300159060227347 858000 704.566563274853 -2773.0409164437 2098.07891361094 -674.962002832761 137.529878411354 0.30779079170598 858500 689.801360419594 -2709.36144958904 2054.11066081475 -655.250788774281 84.3581447494971 0.312959873636296 859000 717.730230298867 -2693.18518796721 2137.27806618001 -555.907121787198 360.673886867706 0.314633681622484 859500 704.220406150687 -2760.05998920222 2097.04811680498 -663.01187239724 174.745056275067 0.310459623395844 SHAKE stats (type/ave/delta/count) on step 860000 Bond: 1 0.957205 1.8563e-06 1000 Angle: 1 104.52 0.000287076 500 860000 721.033733292384 -2728.28837287854 2147.11533398837 -581.173038890166 -207.092327945519 0.307937757592837 860500 716.465014712634 -2554.31515701363 2133.51047021249 -420.804686801145 415.748204583442 0.308494241471491 861000 766.110776434649 -2679.18960923005 2281.3470711079 -397.842538122156 246.670771841786 0.305918871306182 861500 687.085104860429 -2650.05939202124 2046.0221155875 -604.037276433744 223.849127410483 0.303670184580393 862000 693.313000876956 -2673.37822669866 2064.56772644888 -608.810500249781 111.79177310117 0.298152781808499 862500 685.187582285597 -2666.9045835893 2040.3716173807 -626.532966208609 -8.22331464319739 0.28961884591249 863000 713.250196871861 -2614.97004970138 2123.93729164512 -491.032758056255 0.145944296881409 0.278629639109015 863500 694.361556582602 -2612.89723779661 2067.69014628887 -545.207091507745 233.102286477967 0.271030230802401 864000 713.264039435309 -2463.07903611808 2123.97851243531 -339.100523682765 243.860475171655 0.264316102070664 864500 730.890062248696 -2445.7746654467 2176.46579855304 -269.308866893663 31.1093205008818 0.256901989374574 865000 695.373287459492 -2496.3536163594 2070.70290807703 -425.650708282371 72.528140991502 0.252166016658755 865500 690.506700511364 -2401.84885018563 2056.21104316414 -345.63780702149 113.986643989043 0.250043603354999 866000 715.94390080179 -2353.4562028031 2131.95868197143 -221.497520831666 340.550841125281 0.24879174478773 866500 753.315878178203 -2418.71006635179 2243.24604895767 -175.464017394127 289.283507477608 0.24613398471094 867000 720.466041845063 -2362.66845325008 2145.42484579727 -217.243607452812 304.656916504031 0.243114962097237 867500 727.080156775234 -2383.71208197142 2165.12055063272 -218.591531338696 175.544438006373 0.239917787983964 868000 689.552342890811 -2221.4554131716 2053.36912913629 -168.086284035314 155.391460528294 0.235378955998731 868500 695.223071314966 -2244.04450633797 2070.25559004955 -173.788916288425 263.163584659363 0.230976734784328 869000 712.634307293048 -2305.61918204527 2122.10327764875 -183.515904396514 182.558412712519 0.226201985421858 869500 711.296923435395 -2177.92329489801 2118.12077689239 -59.8025180056193 277.676131466881 0.218390799854254 SHAKE stats (type/ave/delta/count) on step 870000 Bond: 1 0.957203 1.89507e-06 1000 Angle: 1 104.52 0.000176703 500 870000 672.993993129478 -2240.9780083475 2004.06119105167 -236.916817295829 63.6167090856699 0.214396551055017 870500 716.548254336332 -2203.13939225911 2133.75834359786 -69.3810486612488 110.735945945398 0.212047148799117 871000 670.710419236128 -2236.96922626215 1997.26109794046 -239.708128321682 31.6404729152293 0.210233843475135 871500 692.250944863369 -2187.42249418737 2061.40510499715 -126.017389190215 133.417522487557 0.20731862006274 872000 716.939753193139 -2321.98763092278 2134.92416034106 -187.063470581719 198.761807649321 0.203099542951901 872500 723.307464225025 -2215.66554000923 2153.88611644337 -61.779423565868 134.435556059535 0.196574854238637 873000 711.069254996273 -2159.38387268034 2117.44281915737 -41.9410535229717 -70.5517014563462 0.189722787273919 873500 703.141732612411 -2073.36892954766 2093.83601120234 20.467081654685 113.48721841672 0.185332011588066 874000 705.978785301558 -2053.38142377746 2102.28426965536 48.9028458779062 29.7357913286634 0.182988395645469 874500 681.632334362369 -2011.87672573548 2029.78469615964 17.9079704241528 337.656556519548 0.183144788223436 875000 682.469650205755 -2117.28638879548 2032.27807976115 -85.0083090343344 88.0613889630484 0.183021834665119 875500 712.182248966861 -2040.9124517704 2120.75712514687 79.8446733764654 145.18385645307 0.181689899724973 876000 686.729450503831 -2055.07081010923 2044.96303764511 -10.1077724641264 78.2589948840753 0.182331490461793 876500 698.64889928532 -2113.80258521647 2080.45712075071 -33.3454644657622 -9.44286582983734 0.186107667424654 877000 684.860938246272 -2117.51576997448 2039.39892720934 -78.1168427651403 53.8183009104347 0.195081176167487 877500 698.281052316186 -2160.87006287554 2079.36173529019 -81.5083275853463 73.6660144123062 0.205103876549812 878000 709.713245384689 -2177.2756678647 2113.40485408634 -63.8708137783624 282.728183972176 0.208896869643727 878500 679.195257100154 -2066.10650638386 2022.5274962282 -43.5790101556638 9.64758205031331 0.208474600918125 879000 690.307736721543 -2195.57861950174 2055.61856297312 -139.960056528627 123.362505993164 0.209055075083296 879500 689.488953985496 -2285.36935466431 2053.18036780055 -232.188986863761 459.348015372017 0.212899542250977 SHAKE stats (type/ave/delta/count) on step 880000 Bond: 1 0.957209 2.31369e-06 1000 Angle: 1 104.52 0.000160371 500 880000 711.979027977971 -2219.38027353616 2120.15196774398 -99.2283057921791 116.795692382416 0.212711237473837 880500 712.89484960358 -2199.71949682357 2122.8791281593 -76.8403686642737 14.0305437366804 0.21123071940401 881000 694.53598157987 -2174.20938942193 2068.20955414591 -105.999835276019 105.851866584574 0.211840979261561 881500 723.332793460882 -2271.41263962918 2153.96154258253 -117.451097046655 219.961553144282 0.211771987535353 882000 714.992712359606 -2177.32690226748 2129.12620521559 -48.200697051886 37.4403345814037 0.212556781371645 882500 690.350721002644 -2303.54482514386 2055.74656282224 -247.798262321628 160.374047699624 0.213259813296859 883000 677.044110843875 -2242.11832272488 2016.12175000684 -225.996572718044 26.2655274066056 0.213724944647703 883500 715.408175779323 -2243.08270575564 2130.36338433496 -112.719321420682 11.7884032868106 0.21368254892854 884000 717.640267465301 -2299.62429144452 2137.01017222371 -162.614119220812 88.5676529739202 0.211817546934068 884500 705.719149912379 -2315.82035153058 2101.51111980174 -214.309231728841 241.305159388574 0.204607203646931 885000 704.66825486399 -2299.75907816676 2098.38173379853 -201.377344368232 266.609629690401 0.194935475274203 885500 687.722486679776 -2219.922429212 2047.92012980616 -172.002299405836 226.280596574615 0.189152285231657 886000 701.7005831306 -2238.73461967973 2089.54451413627 -149.190105543462 154.844288539518 0.184764313198911 886500 680.964145654972 -2168.11955169629 2027.79494428895 -140.324607407344 27.2382175948616 0.180968256666369 887000 744.76834724018 -2084.643054311 2217.79296140104 133.149907090045 16.3030140801718 0.179505977322894 887500 713.97140927891 -2080.43784629996 2126.08493903905 45.6470927390865 148.027449010514 0.178029462292307 888000 713.491521656117 -2109.74919710475 2124.655915644 14.9067185392551 241.557728740139 0.176697220310576 888500 706.543088953375 -2132.52066973347 2103.96466956995 -28.5560001635176 77.1063879192876 0.173392518112387 889000 714.574478069919 -2017.50817679591 2127.88077491862 110.372598122703 156.157826539124 0.166902313480122 889500 713.844722433512 -2082.88726738415 2125.7076872465 42.8204198623566 -19.7455508973631 0.161346500478792 SHAKE stats (type/ave/delta/count) on step 890000 Bond: 1 0.957219 1.59993e-06 1000 Angle: 1 104.52 0.00013152 500 890000 685.244480984494 -2133.17263464238 2040.54105198999 -92.6315826523944 137.88207586629 0.157205593781687 890500 676.239123196584 -2011.63368516642 2013.72463425294 2.09094908651468 123.2812156135 0.154516240730629 891000 696.045243348463 -1923.36573739337 2072.70387797117 149.338140577798 162.223240100971 0.15213758428671 891500 716.449139974309 -1848.45732182861 2133.46319795253 285.005876123917 273.77758776313 0.149811427755683 892000 712.060637394054 -1905.81039554435 2120.39498664945 214.584591105096 168.405681940648 0.14877335010579 892500 725.70816001008 -1860.24275479269 2161.03497854833 300.792223755645 123.251666843977 0.147116485818835 893000 725.523857924925 -1827.21569521086 2160.48615841017 333.270463199308 150.792448760774 0.14505594204411 893500 708.848115795918 -1751.32946021461 2110.82864590055 359.499185685936 220.525865706817 0.141017373740129 894000 716.415193102098 -1685.36432520497 2133.36210996385 447.997784758879 178.83103578088 0.135485568722124 894500 720.250706673767 -1698.81512219572 2144.78361442779 445.968492232069 170.948444593154 0.130825596521198 895000 704.747553710119 -1656.49890590221 2098.61787222123 442.118966319013 260.471468397065 0.129105202678142 895500 715.060388002886 -1727.1307498098 2129.32773172499 402.19698191519 86.630129850566 0.128660841679088 896000 693.921343210197 -1630.91266943184 2066.3792660367 435.466596604864 168.276017497915 0.128792295088559 896500 714.155670755451 -1722.94699633766 2126.63363825169 403.686641914025 105.692647478835 0.129015056237812 897000 700.59590094755 -1632.71106649232 2086.25495923073 453.543892738403 156.012691674231 0.129472252920971 897500 725.648622145695 -1650.44005358917 2160.85768495488 510.41763136571 163.149407773352 0.130757694916735 898000 751.294792694265 -1730.92399226853 2237.22760150716 506.303609238626 276.312734388577 0.133351968119941 898500 673.759216744991 -1726.34841862947 2006.33989630904 279.991477679571 91.6454805588917 0.136282476444696 899000 689.953471478965 -1798.08720920511 2054.56362157507 256.476412369962 149.921524477942 0.140688228444991 899500 706.563586107628 -1820.7028991192 2104.02570659522 283.322807476025 320.193225839374 0.144758897548923 SHAKE stats (type/ave/delta/count) on step 900000 Bond: 1 0.957186 2.35609e-06 1000 Angle: 1 104.52 0.000154745 500 900000 704.487591351887 -1760.05522196301 2097.84374870959 337.788526746583 117.023199467643 0.148107948528892 900500 696.047375803911 -1781.41078920865 2072.71022805935 291.299438850706 228.024605494075 0.151141039626574 901000 708.817573262866 -1995.607977373 2110.73769545256 115.129718079561 266.065533487942 0.152716853753135 901500 701.581420558449 -1862.23525591529 2089.18966834461 226.954412429321 65.2609282284149 0.153801200498307 902000 727.749978247852 -1852.31225793939 2167.11516459943 314.802906660039 61.4260737745596 0.154427463446459 902500 721.799351797287 -1879.01152875703 2149.39521515892 270.383686401887 195.052294091797 0.154541914850534 903000 693.705289669358 -1841.10432782337 2065.7358954854 224.631567662028 146.578334528525 0.15542993863275 903500 708.394030373739 -1875.03701989437 2109.47645705295 234.439437158577 93.6035365849259 0.157836209043215 904000 695.48927295137 -1956.97441320474 2071.04829306616 114.073879861416 205.298413874721 0.162396497490923 904500 695.343200368186 -1948.48238722538 2070.6133138568 122.130926631413 216.198835688879 0.166655165860792 905000 687.096830742344 -1930.78784418256 2046.05703326153 115.269189078967 293.31709302391 0.169991236949265 905500 702.696416151621 -1974.05293216278 2092.50993482437 118.457002661586 151.237703636961 0.173765257236701 906000 717.239701781614 -1959.04476230493 2135.81735601831 176.772593713376 205.072658277647 0.174906199947917 906500 750.095026087362 -2031.00792546222 2233.654901424 202.646975961786 145.762552643542 0.173734905416185 907000 733.424008282096 -1953.41104798274 2184.01145714376 230.600409161019 182.719260139474 0.170039204974704 907500 716.527733895252 -1976.27560931716 2133.69723722839 157.421627911232 120.131481433818 0.161370565218869 908000 726.468716374365 -2065.54724896052 2163.29978552853 97.7525365680117 321.793243449129 0.155161171325831 908500 691.286729816411 -1851.03358382 2058.53383723673 207.500253416728 195.365380549746 0.151456991328237 909000 701.806645577852 -1858.75185103519 2089.86034999295 231.108498957766 219.08677322806 0.149201073349122 909500 706.668144294434 -1733.77337810952 2104.33706302117 370.563684911649 297.688324271808 0.147741298624367 SHAKE stats (type/ave/delta/count) on step 910000 Bond: 1 0.957205 3.13878e-06 1000 Angle: 1 104.52 0.000263475 500 910000 727.50612449306 -1804.52393255996 2166.38900975814 361.865077198177 275.818776220499 0.147373581851043 910500 691.944305325875 -1768.64630901132 2060.49198481628 291.845675804962 81.6260665370064 0.145814089048497 911000 716.171242629286 -1876.6120272742 2132.63566711281 256.02363983861 166.939698186488 0.144612153623655 911500 731.381096157053 -1838.6318827477 2177.92801368315 339.296130935454 100.615378216286 0.14241537906862 912000 665.456108826038 -2016.10327985719 1981.61465876553 -34.488621091665 147.09372642759 0.142027913205796 912500 700.780971850288 -1709.55746319721 2086.80606877636 377.248605579151 161.129741935675 0.142641947794987 913000 686.803586800807 -1822.5491100726 2045.18380287798 222.634692805381 80.9609113491086 0.143246755569948 913500 716.865211858125 -1940.99322394953 2134.70218897408 193.708965024545 188.867158611679 0.143585624631852 914000 696.999557274235 -1905.61669166212 2075.54566188342 169.928970221305 218.112223864779 0.142408478705427 914500 703.19477534966 -1867.81755824691 2093.99396341629 226.176405169378 227.999409209808 0.138684695694836 915000 709.021108498914 -1908.22620657463 2111.34378862983 203.117582055194 132.290914157729 0.133790073696419 915500 706.281846103105 -1866.84145253636 2103.18673297169 236.345280435329 185.473718301462 0.129611434194174 916000 678.707441622422 -1745.20614505107 2021.07486503491 275.86871998384 -5.55299049333505 0.126188241346436 916500 694.568467413387 -1741.89388832404 2068.30629141084 326.412403086801 133.190134462858 0.125252482462745 917000 702.85449700719 -1773.32766704778 2092.98067261836 319.653005570581 142.230874619952 0.125796446137736 917500 695.132731391141 -1680.04558127013 2069.98657318285 389.940991912723 91.2380611645591 0.126464688172304 918000 714.294655865472 -1634.82771288508 2127.04751217623 492.219799291144 184.598888026906 0.128037726413315 918500 701.667274649946 -1834.43583432196 2089.44532716864 255.009492846678 298.905929992998 0.132503497629349 919000 713.543492216793 -1793.92783731723 2124.8106750992 330.882837781975 59.5831321252784 0.140224103636795 919500 708.855466555222 -1790.7253376103 2110.85053520654 320.125197596243 257.289781401292 0.145006464035145 SHAKE stats (type/ave/delta/count) on step 920000 Bond: 1 0.957194 1.26647e-06 1000 Angle: 1 104.52 0.000124292 500 920000 707.527129162609 -1900.58647920418 2106.8949732783 206.308494074122 233.04161377399 0.146695915341717 920500 706.7491347418 -1849.02074701922 2104.57823874349 255.557491724276 182.277252748954 0.148254898651003 921000 717.035215210833 -1996.82790596864 2135.20842992866 138.380523960019 257.444653997453 0.148693741574556 921500 722.077837431394 -1994.77146322838 2150.22449782307 155.453034594692 123.825273731369 0.148373299410979 922000 737.253627157159 -2003.94414141832 2195.41540820778 191.47126678946 294.414130481814 0.150700184324658 922500 714.121859396336 -2104.4664602908 2126.53295379787 22.066493507069 133.295740236146 0.152898335034248 923000 696.043260328225 -2021.63031511215 2072.69797287552 51.0676577633722 145.430521548412 0.154506781621769 923500 713.721424112934 -1916.75802157843 2125.34052590225 208.582504323816 145.15710547735 0.15721069919396 924000 712.880895243584 -1918.05486674679 2122.83757445808 204.78270771129 123.927886582824 0.162424787273197 924500 719.008727725927 -1947.36166358948 2141.08521320151 193.723549612034 101.738631572554 0.166659600634015 925000 677.051794737546 -2096.3046318881 2016.14463133009 -80.1600005580131 72.9512767902076 0.170794744832774 925500 715.063928362813 -2098.58278847406 2129.3382743123 30.7554858382377 157.775846148095 0.174904648210563 926000 736.24786937137 -2064.08435042961 2192.42043326495 128.33608283534 245.45541551958 0.178218418114338 926500 713.278268640386 -2009.31977659374 2124.02088457825 114.701107984515 178.812137765568 0.181233868201449 927000 694.348986837389 -2073.71263306541 2067.65271573404 -6.05991733137853 74.9492891131014 0.182828036019626 927500 695.908235631205 -2137.95323843054 2072.29589238462 -65.6573460459244 138.926166051628 0.183189263267623 928000 692.203473740203 -2068.98741800947 2061.26374409854 -7.72367391093212 209.0676134328 0.182174654815194 928500 708.751206580093 -2031.3933815146 2110.54006680404 79.1466852894423 381.839175754156 0.180677842332926 929000 714.92834165535 -2023.84790170514 2128.93452025026 105.086618545128 77.0330064247998 0.177628884215192 929500 730.234710101953 -2067.86499613042 2174.51427176801 106.64927563759 155.451829453615 0.173503740382513 SHAKE stats (type/ave/delta/count) on step 930000 Bond: 1 0.957216 1.73729e-06 1000 Angle: 1 104.52 0.000105768 500 930000 702.504449142781 -1969.49323055887 2091.93828985234 122.445059293475 199.1176334651 0.167677464273505 930500 692.721680561617 -1955.213460714 2062.80687552369 107.593414809683 113.251830450785 0.165265071685484 931000 730.932172237126 -2079.10436370398 2176.59119490788 97.4868312038984 324.344410731362 0.164311775968272 931500 706.571338409208 -1964.39516022756 2104.04879162555 139.65363139799 -22.1507758314267 0.161533918101907 932000 721.889176594774 -2039.72324087115 2149.66269806735 109.939457196197 63.8374846725195 0.159583901801539 932500 704.330482122146 -1945.50252042089 2097.37590425141 151.873383830512 116.741877013571 0.158876425199337 933000 697.905131674761 -1936.54656539331 2078.24230781226 141.695742418945 249.110665819851 0.156547683501283 933500 713.797253185673 -2009.11717284065 2125.56633193229 116.449159091641 188.178540767722 0.153314793799953 934000 704.876453503685 -1882.16332919239 2099.00171379553 216.838384603143 287.273763157724 0.148427065242493 934500 683.211674347856 -1777.04107994997 2034.48770094824 257.446620998269 192.555206828118 0.141877345067372 935000 717.513863431993 -1899.90176918833 2136.63376259728 236.731993408952 109.194483913209 0.136849955585568 935500 706.368778018059 -1780.41170146179 2103.44560136993 323.03389990814 215.982553330051 0.134754068364591 936000 714.638400399489 -1767.82422918893 2128.07112470069 360.246895511769 97.2101180545844 0.13460004318655 936500 689.910243820822 -1849.12548406263 2054.43489699068 205.309412928049 -12.4825628588147 0.135892661149176 937000 703.71009838651 -1843.78541524694 2095.52850742344 251.743092176495 142.651672393438 0.138195935426562 937500 706.50260706774 -1668.00519936738 2103.84412142722 435.838922059837 103.704867254069 0.140617096488213 938000 681.562810964096 -1800.5521784596 2029.5776673514 229.0254888918 150.759636561065 0.14429303926728 938500 674.267911523735 -1795.64081674377 2007.8547024954 212.213885751629 160.215348027501 0.147030977151573 939000 727.658929843546 -1885.16926036732 2166.84403799884 281.674777631515 89.8689912040402 0.15093184623863 939500 674.972339266125 -1901.11958887481 2009.95236802412 108.832779149307 49.730425684047 0.158030263222771 SHAKE stats (type/ave/delta/count) on step 940000 Bond: 1 0.957192 2.52357e-06 1000 Angle: 1 104.52 0.000255218 500 940000 707.034411635305 -1846.74599175912 2105.42774461845 258.681752859336 188.910106743351 0.162951290059191 940500 713.130227123499 -1887.96217263877 2123.58004222054 235.617869581768 176.844992661787 0.163931940884186 941000 709.507377550794 -1915.30840884531 2112.791814831 197.483405985687 252.095086760779 0.164012343447049 941500 716.157108147415 -1994.70238427254 2132.59357703941 137.891192766868 261.114235120546 0.162865102768406 942000 684.008096679317 -1896.09520074182 2036.85931065422 140.764109912399 234.752397864153 0.159485217844799 942500 702.908298680916 -1967.97572562199 2093.14088481554 125.16515919355 112.419898925379 0.154131690676215 943000 713.417920025638 -1919.22458686257 2124.43674255665 205.212155694086 114.752925531991 0.148551817639976 943500 699.565156558252 -1902.10001692955 2083.18557844936 181.085561519812 232.528473905228 0.146763265557156 944000 707.81730049736 -1987.89138041144 2107.75905396351 119.867673552072 127.891405489332 0.14615864291099 944500 727.806489799887 -2042.62292566434 2167.28344635148 124.660520687133 31.0383552552532 0.145013310318942 945000 705.495833620325 -1965.6875534406 2100.8461220175 135.158568576904 299.194323759636 0.145195024192466 945500 711.212474900843 -1943.43114339623 2117.86930357694 174.438160180708 178.16541973535 0.146694370384989 946000 720.139286836238 -2042.01817890477 2144.45182517769 102.433646272919 222.164297301326 0.150770096082254 946500 719.824399294752 -1887.07227753838 2143.51414384936 256.441866310971 298.724793938209 0.155342863341253 947000 730.706369380558 -1977.59233328871 2175.91879255913 198.326459270419 126.39640186795 0.159297892805499 947500 698.849292841299 -1986.42648500174 2081.0538585412 94.6273735394643 172.700749064447 0.162848851974329 948000 720.097592093891 -2039.74666370233 2144.32766535478 104.581001652446 386.596283746754 0.165000241972936 948500 713.704373184681 -2078.72455476734 2125.28975114953 46.5651963821933 -16.2014731650061 0.165835039323497 949000 718.598153085077 -2020.44831619523 2139.86259203081 119.414275835577 146.554901017866 0.167431273006103 949500 723.127786116464 -2157.56077003878 2153.35106571792 -4.20970432086733 145.088328499909 0.16909206835086 SHAKE stats (type/ave/delta/count) on step 950000 Bond: 1 0.957193 2.35761e-06 1000 Angle: 1 104.52 0.000148772 500 950000 701.454207748222 -2101.2269475445 2088.81085031862 -12.4160972258833 258.356833593094 0.171114011089054 950500 696.484420356151 -2016.74897257965 2074.01167210617 57.2626995265259 110.870529925467 0.174001149789892 951000 690.208810251772 -2022.51211697476 2055.32397683883 32.8118598640708 95.2729693794254 0.176543755548661 951500 705.957451520193 -2101.26493581841 2102.22074129741 0.955805479000446 292.571640529802 0.179477098285821 952000 704.604483289433 -2115.87925552909 2098.19183293914 -17.6874225899578 80.8143960944019 0.184359259286506 952500 699.205844347017 -2284.82556406918 2082.11560804048 -202.709956028702 138.9503024747 0.191284088742657 953000 712.811402470915 -2336.65665378675 2122.63063684766 -214.026016939095 350.19315224139 0.199760747929117 953500 710.623455253895 -2261.94099081706 2116.11530364935 -145.825687167706 256.38188153778 0.202261358147406 954000 697.942638525383 -2249.898027948 2078.35399680874 -171.544031139262 55.5545145580372 0.201257705826183 954500 667.259587321778 -2229.03588630597 1986.98510976376 -242.050776542205 127.102299864496 0.199918738384893 955000 699.468555077961 -2260.63994020579 2082.89791573673 -177.742024469059 153.995620175904 0.200898008029138 955500 694.085104210362 -2243.09284244044 2066.86691833136 -176.225924109083 95.1877238062365 0.202227146671474 956000 712.877123122303 -2247.77445684971 2122.82634172503 -124.948115124678 29.4975917776093 0.204341785597284 956500 679.987952908986 -2202.62755852768 2024.88800898612 -177.739549541559 -24.8033762952023 0.211243144109544 957000 659.941173895315 -2276.67996886187 1965.1921242724 -311.487844589475 126.805917248287 0.224062745438075 957500 704.587006966198 -2426.17305847076 2098.1397914328 -328.033267037963 165.749906024705 0.231640170401939 958000 698.805000632977 -2447.28701066573 2080.92196390816 -366.365046757573 208.817866887999 0.236329601656171 958500 705.3153343915 -2404.25771671434 2100.30862613612 -303.949090578218 465.309297031811 0.242299423230612 959000 665.669463189895 -2488.35460870084 1982.24999162869 -506.104617072148 57.2125540234374 0.248328953902399 959500 674.060529194932 -2464.6508478314 2007.23715333284 -457.41369449856 208.244866354711 0.256291271749827 SHAKE stats (type/ave/delta/count) on step 960000 Bond: 1 0.957188 2.68535e-06 1000 Angle: 1 104.52 0.000365117 500 960000 719.53209203482 -2417.60329095571 2142.64370274368 -274.959588212028 216.77608128621 0.262834531078789 960500 714.968732535853 -2523.754854423 2129.05479739525 -394.700057027747 107.384104760986 0.264552629543523 961000 704.74421133978 -2481.01594829933 2098.6079192131 -382.408029086233 138.762556583855 0.267507785133691 961500 748.329873209927 -2518.61310350471 2228.3985775726 -290.214525932117 270.28981812655 0.27080165845714 962000 679.067977630536 -2396.48590071492 2022.14847970192 -374.337421013 361.610015316151 0.272067605158691 962500 724.174677855004 -2588.35262774572 2156.468530548 -431.884097197717 218.908093963175 0.275274681881702 963000 681.125169637054 -2558.11378561689 2028.27444621112 -529.83933940577 24.3135474903013 0.278096121767173 963500 701.763798117692 -2550.00608628234 2089.73275757323 -460.273328709113 407.885282072311 0.283914923630786 964000 720.396916306241 -2596.1244252059 2145.21900174654 -450.90542345936 261.195938541326 0.289320051327522 964500 720.874328162771 -2555.61789960325 2146.64065273241 -408.977246870837 422.2484276232 0.295959627009849 965000 734.882039563083 -2612.37933094052 2188.35322532504 -424.026105615475 330.754129086221 0.300773342145735 965500 712.089560331157 -2739.90723430867 2120.48111421726 -619.426120091414 263.252236309971 0.30316116205379 966000 680.627947985003 -2723.29443432346 2026.79380503691 -696.500629286553 94.1645716037376 0.307279658320157 966500 694.065494606698 -2775.78484800479 2066.80852428018 -708.976323724607 65.0314074653719 0.318858316740022 967000 708.765111937728 -2805.67807302309 2110.5814745846 -695.096598438487 138.109042072115 0.331642851424724 967500 711.0396112888 -2819.53719683717 2117.35454525847 -702.182651578699 -8.96258176590688 0.341801781045139 968000 745.83322032274 -2868.19631844378 2220.96397160312 -647.23234684066 320.035393569268 0.355340300552388 968500 667.258224415209 -2867.33213488884 1986.98105126073 -880.351083628114 305.162839210651 0.361270550903611 969000 712.284354763764 -2911.47577464751 2121.06117877446 -790.414595873053 -143.374645601155 0.370491265225482 969500 707.482807773762 -2905.48953579472 2106.76299175063 -798.726544044092 340.819028813138 0.378057800092052 SHAKE stats (type/ave/delta/count) on step 970000 Bond: 1 0.957197 1.52985e-06 1000 Angle: 1 104.52 0.000116993 500 970000 715.602208955555 -3018.79187827198 2130.94118200066 -887.850696271316 168.941299342164 0.380498618282709 970500 706.844168800479 -2947.16163912256 2104.86123394222 -842.300405180341 526.680831409241 0.382417483893641 971000 715.703785594938 -2899.43123674472 2131.24365988751 -768.187576857209 153.678950470265 0.382114334313914 971500 698.21996046557 -2776.64003434624 2079.17981419111 -697.460220155129 182.230877180969 0.378807403992246 972000 725.381562875787 -2897.64510527001 2160.06242805215 -737.582677217865 449.88423843737 0.378221224211107 972500 711.767538719251 -2857.45619079348 2119.52218884543 -737.934001948047 -344.943235361175 0.379612115880116 973000 685.144203873979 -2895.2222714592 2040.2424438782 -854.979827581001 325.308889050526 0.386655248092679 973500 670.940436174447 -2944.99837207935 1997.94604910507 -947.052322974279 120.713511919359 0.395118931364528 974000 686.962965251061 -3054.75264145791 2045.65840468736 -1009.09423677055 -263.69467836865 0.40177360029153 974500 674.386641277577 -3028.35060655454 2008.20825942804 -1020.1423471265 146.635527385878 0.409604929350818 975000 690.260392728589 -3064.47266967849 2055.47758064656 -1008.99508903193 17.8498202143474 0.415363905823372 975500 699.418346395181 -3057.99236405534 2082.74840285305 -975.243961202291 187.025714912745 0.423694942601899 976000 711.196887272668 -2996.03394286398 2117.82288628197 -878.211056582004 474.350392070364 0.432126076009985 976500 738.180288823172 -3001.61890983293 2198.17484841238 -803.44406142055 227.948523545568 0.435933880948728 977000 718.933915774775 -3106.7207577779 2140.86243598587 -965.858321792023 108.035581705944 0.44219964226125 977500 726.205247982834 -3173.2777459896 2162.51522164842 -1010.76252434117 230.876298017167 0.455493447802839 978000 698.532468428408 -3154.48519594741 2080.11040954056 -1074.37478640685 628.257228690546 0.458506015510932 978500 703.361180272678 -3182.76475935453 2094.48948886172 -1088.2752704928 311.157197268372 0.459726579909454 979000 742.762044793801 -3291.98201640089 2211.81853531203 -1080.16348108886 256.506671814661 0.463679148305784 979500 704.309191025893 -3143.43616916158 2097.31250300243 -1046.12366615914 37.2564689663754 0.456512395497278 SHAKE stats (type/ave/delta/count) on step 980000 Bond: 1 0.957231 2.95178e-06 1000 Angle: 1 104.52 0.000195965 500 980000 696.252431389973 -3140.79193375093 2073.32084857934 -1067.47108517159 -31.8906182578627 0.440676948897553 980500 691.336707085882 -3015.67515711457 2058.68266101109 -956.992496103476 -56.7361822654586 0.42616667221182 981000 728.02336417437 -3054.0973376024 2167.92926120521 -886.168076397191 -166.978566916192 0.414730174277417 981500 717.58327461348 -3044.09835156735 2136.84045724309 -907.257894324259 -140.047929251756 0.404542485176613 982000 687.96466300351 -3027.28006422226 2048.6412895442 -978.638774678065 -69.0189179434194 0.401812416595665 982500 704.159611434062 -2974.8268292939 2096.86708052018 -877.959748773716 -42.6824867395492 0.40751182367934 983000 718.577670138793 -2961.93695638243 2139.80159731444 -822.135359067985 335.38096312033 0.420544864467582 983500 718.151679311088 -2976.58690910419 2138.53306937175 -838.053839732436 416.327949492863 0.429849812112031 984000 713.740161848729 -3125.48971696598 2125.39632367979 -1000.09339328619 -254.616923294941 0.431570695796903 984500 681.142253881369 -3018.3452554648 2028.32532017339 -990.019935291415 413.086017525491 0.431869198692766 985000 694.503704735677 -2970.25591810212 2068.1134392155 -902.142478886622 -95.4746808505896 0.430404500713167 985500 724.823936613701 -2997.43390228212 2158.40191226395 -839.031990018177 470.935236651211 0.437393770717253 986000 715.970496727334 -2923.98300553377 2132.03788009618 -791.945125437584 548.041962619903 0.444247655560816 986500 684.139830454423 -3057.67808915246 2037.25159134162 -1020.42649781084 -134.400216227231 0.450617872176675 987000 706.162804939075 -3189.73289085193 2102.83224871269 -1086.90064213924 174.671976148087 0.467151633585215 987500 691.923402019264 -3239.70513923182 2060.42973833864 -1179.27540089317 -394.860080171479 0.474543533376644 988000 673.332301477145 -3250.58267728872 2005.06861554147 -1245.51406174725 232.510485750233 0.478420790915935 988500 716.28211984411 -3165.42264374184 2132.96584052516 -1032.45680321668 157.325639020695 0.480440877221693 989000 726.870984415093 -3227.74294565133 2164.49767106251 -1063.24527458883 -216.593945971515 0.483023610341542 989500 695.054661918952 -3291.64598860464 2069.75409562582 -1221.89189297883 -203.436906096158 0.485073452937717 SHAKE stats (type/ave/delta/count) on step 990000 Bond: 1 0.957192 1.57164e-06 1000 Angle: 1 104.52 0.000107518 500 990000 684.69943414068 -3270.31544225494 2038.91799556134 -1231.3974466936 -87.6466887052447 0.492938140741195 990500 687.27595526074 -3183.28111128131 2046.59043549 -1136.69067579131 350.972206312029 0.506561237424618 991000 738.207482857777 -3436.77768458228 2198.25582760378 -1238.5218569785 -322.562505096667 0.520786266999944 991500 712.696022933047 -3296.60644479493 2122.2870562861 -1174.31938850883 -248.102487532299 0.529556278674851 992000 707.045884948776 -3347.92010282342 2105.46191018679 -1242.45819263663 135.129123421961 0.52608098442775 992500 715.809055940982 -3311.04679528809 2131.55713700206 -1179.48965828603 197.095700823202 0.51349274409217 993000 721.212743140685 -3298.75563940607 2147.64839474888 -1151.10724465719 882.004924491383 0.502207862691979 993500 724.565291833658 -3184.0698844164 2157.63171227517 -1026.43817214123 -130.094495350919 0.481124330354361 994000 714.458052903416 -3135.90962181934 2127.53408065354 -1008.37554116581 484.244367646689 0.471228312614206 994500 732.833366314216 -3110.46134606199 2182.25262622146 -928.208719840525 -505.076767606142 0.458429630490472 995000 713.576743212939 -3093.74787120821 2124.90969088778 -968.838180320426 -49.3565292863348 0.449124215006736 995500 704.555503375637 -3106.87307942611 2098.04597911966 -1008.82710030645 607.874752795521 0.440513692169082 996000 698.95461511147 -2995.0099082387 2081.36749027693 -913.642417961761 40.5370665335358 0.427813933065229 996500 697.824197807536 -3024.1757560834 2078.00130057593 -946.174455507468 -162.45130424222 0.420143930696453 997000 719.900547974562 -2990.10008504418 2143.74090161468 -846.3591834295 130.818537104005 0.424652154036944 997500 715.726118214937 -3109.01703339483 2131.31016261635 -977.706870778483 -258.130405465697 0.427950524931709 998000 692.017765456917 -3062.21849593263 2060.71073654247 -1001.50775939017 706.094529330161 0.430672092560726 998500 679.783561796318 -3055.15203325755 2024.27936715443 -1030.87266610311 -40.4057290260763 0.437219057332174 999000 711.891061832664 -3156.83504521935 2119.89001958436 -1036.94502563499 -4.63441920647714 0.444478571398071 999500 702.144298469297 -3169.25825596014 2090.86582264605 -1078.39243331408 2.07435499201955 0.46001544094224 SHAKE stats (type/ave/delta/count) on step 1000000 Bond: 1 0.957176 3.26145e-06 1000 Angle: 1 104.52 0.00026393 500 1000000 684.572205005864 -3154.86426298704 2038.53912892351 -1116.32513406354 3.11850306105117 0.480518004117032 1000000 684.57221 -3154.8643 0 -1116.3251 3.1185031 31128.15 Loop time of 2241.3 on 8 procs for 1000000 steps with 1500 atoms Performance: 38.549 ns/day, 0.623 hours/ns, 446.169 timesteps/s, 669.253 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 | 338.1 | 369.23 | 393.31 | 95.6 | 16.47 Bond | 1.1942 | 1.2563 | 1.3037 | 2.5 | 0.06 Kspace | 1173.2 | 1197.4 | 1228.7 | 53.1 | 53.43 Neigh | 38.711 | 38.831 | 38.862 | 0.7 | 1.73 Comm | 38.523 | 39.071 | 39.989 | 9.1 | 1.74 Output | 0.0025172 | 0.0032505 | 0.0037565 | 0.7 | 0.00 Modify | 583.83 | 585.73 | 588.02 | 6.4 | 26.13 Other | | 9.762 | | | 0.44 Nlocal: 187.5 ave 236 max 155 min Histogram: 1 1 2 0 2 0 0 1 0 1 Nghost: 2804.62 ave 3019 max 2594 min Histogram: 1 0 1 1 1 1 1 1 0 1 Neighs: 27610.6 ave 37363 max 21114 min Histogram: 1 2 1 1 1 0 1 0 0 1 Total # of neighbors = 220885 Ave neighs/atom = 147.25667 Ave special neighs/atom = 2 Neighbor list builds = 76112 Dangerous builds = 0 write_restart restart-${k}ns-* write_restart restart-1ns-* System init for write_restart ... PPPMDisp initialization ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Coulomb G vector (1/distance)= 0.3188216705131616 Coulomb grid = 32 32 32 Coulomb stencil order = 4 Coulomb estimated absolute RMS force accuracy = 0.012694766 Coulomb estimated relative force accuracy = 3.8229909e-05 using double precision KISS FFT 3d grid and FFT values/proc = 12167 4096 Dispersion G vector (1/distance)= 0.2981872558593751 Dispersion grid = 32 32 32 Dispersion stencil order = 4 Dispersion estimated absolute RMS force accuracy = 0.00010037266 Dispersion estimated relative force accuracy = 3.0226927e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12167 4096 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Last active /omp style is kspace_style pppm/disp/tip4p/omp velocity all zero linear next k jump in.TIP4P_NPT loop variable k loop 1 100 run 1000000 PPPMDisp initialization ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Coulomb G vector (1/distance)= 0.3188216705131616 Coulomb grid = 32 32 32 Coulomb stencil order = 4 Coulomb estimated absolute RMS force accuracy = 0.012694766 Coulomb estimated relative force accuracy = 3.8229909e-05 using double precision KISS FFT 3d grid and FFT values/proc = 12167 4096 Dispersion G vector (1/distance)= 0.2981872558593751 Dispersion grid = 32 32 32 Dispersion stencil order = 4 Dispersion estimated absolute RMS force accuracy = 0.00010037266 Dispersion estimated relative force accuracy = 3.0226927e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12167 4096 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Last active /omp style is kspace_style pppm/disp/tip4p/omp SHAKE stats (type/ave/delta/count) on step 1000000 Bond: 1 0.957176 3.26145e-06 1000 Angle: 1 104.52 0.00026393 500 1000000 684.572205005864 -3154.86334809533 2038.53912892351 -1116.32421917182 -75.768229326397 0.480518004117032 Per MPI rank memory allocation (min/avg/max) = 12.01 | 12.02 | 12.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000000 684.57221 -3154.8633 0 -1116.3242 -75.768229 31128.15 1000500 700.634633419715 -3338.06905439614 2086.37029791888 -1251.69875647726 64.244668300688 0.500196742544763 1001000 702.537276612561 -3204.4060535964 2092.03604445173 -1112.37000914468 567.343461455646 0.50999165286262 1001500 680.451334889054 -3342.02224552165 2026.26788139563 -1315.75436412602 172.640708562803 0.506632525212265 1002000 731.221473193363 -3368.5370270104 2177.45268375451 -1191.08434325588 300.742414107574 0.500139778770676 1002500 697.09272461433 -3248.09825590397 2075.82309831296 -1172.27515759101 -87.460750479569 0.490382580882826 1003000 711.426146984546 -3219.82159645591 2118.50558255555 -1101.31601390036 752.280063191435 0.478056948966497 1003500 693.536398667257 -2956.31957079207 2065.23296692098 -891.086603871096 -85.6081975108176 0.458616940017483 1004000 728.863220756389 -3114.32907380108 2170.43021069251 -943.89886310857 332.627116274272 0.455802774699663 1004500 699.776568061826 -3098.6520257495 2083.81512580637 -1014.83689994313 396.413254383811 0.457036707851854 1005000 705.213600479883 -3169.50477786702 2100.00567991941 -1069.49909794761 278.28429318674 0.465291938890206 1005500 686.792541305689 -3258.52828808483 2045.15091127965 -1213.37737680518 210.524756360619 0.468736879310623 1006000 681.087286816278 -3191.49852485653 2028.16163763973 -1163.3368872168 -263.291171616604 0.468976307883755 1006500 716.155762821277 -3069.53262947847 2132.5895708879 -936.943058590572 20.4182894637993 0.472534235177168 1007000 687.064047471645 -3187.24166229344 2045.95941027946 -1141.28225201398 -259.162541322431 0.477605788831606 1007500 715.099687876885 -3219.15017052084 2129.44476003891 -1089.70541048193 126.101360745672 0.484412107721292 1008000 725.954503375988 -3201.96675463703 2161.7685470264 -1040.19820761063 336.845295293137 0.485383835339496 1008500 744.679619077764 -3210.85027986117 2217.52874408459 -993.321535776573 285.773180134164 0.485721909297569 1009000 741.366062082788 -3276.14085310653 2207.66153717671 -1068.47931592982 215.851376112438 0.486851193856829 1009500 695.132053185028 -3283.65344677639 2069.98455360085 -1213.66889317554 -66.3189811868517 0.48443725433419 SHAKE stats (type/ave/delta/count) on step 1010000 Bond: 1 0.957206 2.1014e-06 1000 Angle: 1 104.52 0.000125478 500 1010000 682.447595335871 -3294.302985902 2032.21240412472 -1262.09058177727 185.904179928505 0.481361186569573 1010500 690.974575246184 -3180.57749158896 2057.60429423012 -1122.97319735884 494.602248945349 0.471987545982617 1011000 682.685742866428 -3152.41318800591 2032.92156680464 -1119.49162120127 -359.658787774782 0.452294047338062 1011500 696.004862157966 -3145.66043774258 2072.58362968136 -1073.07680806122 -152.339314713614 0.441532436761506 1012000 691.755729746462 -3050.97051878407 2059.93043894196 -991.040079842103 326.460418668771 0.430436600085302 1012500 691.459796232668 -3077.91175408822 2059.04919947151 -1018.86255461671 72.40015017617 0.425038775454115 1013000 726.317149541323 -2983.85070870756 2162.84844538129 -821.002263326274 399.902622703737 0.423409164718701 1013500 711.363718407039 -2931.1681516968 2118.31968091204 -812.848470784765 32.9199277941531 0.419775986975584 1014000 688.515051277773 -3040.00585205696 2050.28025184063 -989.725600216331 186.116172169639 0.417833222318942 1014500 696.74657220928 -2961.9380782048 2074.79231555973 -887.145762645076 333.094133649558 0.417324240174661 1015000 711.765615728015 -3012.32739575029 2119.5164625059 -892.81093324439 -28.3830249818799 0.421694777041541 1015500 684.578120342473 -2982.43830668519 2038.55674378582 -943.881562899363 66.9312091243015 0.419522342555886 1016000 696.423162683994 -3124.74629849156 2073.82925721885 -1050.91704127271 299.121826114086 0.418639435605403 1016500 720.974752629697 -2999.18671916131 2146.93969964643 -852.247019514875 -107.799787124351 0.412049768539365 1017000 722.807422945667 -2968.18949389776 2152.39707890051 -815.792414997251 193.453310738733 0.40880435623806 1017500 731.952763208413 -2902.68690465487 2179.63034054421 -723.056564110663 98.4654050004546 0.409858840416848 1018000 716.390809408172 -3033.34161336765 2133.2894994871 -900.052113880549 -57.5471531384135 0.417328356470057 1018500 698.326320776772 -2969.46898274762 2079.49653703578 -889.972445711849 -490.618161495616 0.425846343741641 1019000 693.112135427926 -3068.28647428009 2063.96958344146 -1004.31689083863 -3.57673922120812 0.444699094606534 1019500 668.02135591693 -3098.71688989412 1989.25352656048 -1109.46336333364 189.524186041476 0.462976968996194 SHAKE stats (type/ave/delta/count) on step 1020000 Bond: 1 0.957196 1.71606e-06 1000 Angle: 1 104.52 9.65394e-05 500 1020000 712.273162311509 -3190.2301672838 2121.02784956286 -1069.20231772094 803.007276068074 0.468892688940063 1020500 682.435649296558 -3269.65510965575 2032.17683085955 -1237.4782787962 325.784479591257 0.471257574053137 1021000 721.885338989089 -3292.31131605704 2149.65127033293 -1142.66004572412 212.307407324477 0.479003152771815 1021500 687.167962221393 -3340.40677100291 2046.26885065972 -1294.13792034319 -118.95772182035 0.479385184508746 1022000 689.447526857263 -3210.77129328492 2053.05700488677 -1157.71428839815 -47.3064582204491 0.478221914970346 1022500 713.252321195415 -3120.90240775669 2123.94361751792 -996.958790238771 -179.856672738542 0.469035776452727 1023000 731.676231771653 -3148.00310691682 2178.80687714606 -969.196229770756 -234.872760981135 0.458889323468375 1023500 734.021292000818 -3070.67572571118 2185.79006606591 -884.885659645269 -153.658184556685 0.45762090462443 1024000 706.708994108062 -3015.3957849004 2104.45870679064 -910.937078109761 -242.303582157751 0.453419520917155 1024500 709.44644300702 -2944.82638126202 2112.61036216483 -832.216019097194 69.4961989107856 0.450734972733978 1025000 694.931938516828 -3008.46708944753 2069.38864629054 -939.07844315699 253.499029526748 0.438767673064039 1025500 721.287764483258 -2931.84742697563 2147.87179549641 -783.975631479212 119.733449720237 0.42670768145568 1026000 707.503350732044 -2811.39359857779 2106.82416517248 -704.569433405306 254.127342730339 0.420441817638491 1026500 710.079815352867 -2927.73850449055 2114.49643685606 -813.242067634481 243.087387903118 0.420055953620644 1027000 707.001553154706 -2974.04081626672 2105.32989767415 -868.710918592567 -122.794906725508 0.419642560634374 1027500 716.282499680737 -2992.60986407375 2132.96697161378 -859.642892459971 277.59416588593 0.417662629105967 1028000 706.378956096868 -3013.44597565872 2103.47590995061 -909.970065708113 25.0554887703774 0.419141654833723 1028500 679.984405227529 -2895.29138960085 2024.87744459655 -870.413945004308 148.780056320821 0.422054516888032 1029000 690.693583229914 -2906.4838463786 2056.76754798788 -849.716298390725 255.611945229343 0.429181862793424 1029500 721.98821014107 -3127.47621716034 2149.95760305724 -977.518614103092 98.7500311903659 0.44293772718554 SHAKE stats (type/ave/delta/count) on step 1030000 Bond: 1 0.957187 2.0637e-06 1000 Angle: 1 104.52 0.000149616 500 1030000 703.060688677773 -3137.85415199106 2093.59467620405 -1044.259475787 250.796674685681 0.452730223555935 1030500 705.978849277221 -3187.04517981766 2102.28446016396 -1084.7607196537 552.890066735833 0.460132724811403 1031000 690.92355669156 -3110.6063861713 2057.45236968638 -1053.15401648492 -97.8188877322064 0.467514483940228 1031500 684.24445155526 -3200.28307654749 2037.56313511481 -1162.71994143269 350.69164052668 0.485681864437719 1032000 719.939958059037 -3216.97459900699 2143.85825811658 -1073.11634089041 362.299916638815 0.509934146505458 1032500 692.383826178845 -3239.35930975619 2061.80080286382 -1177.55850689237 409.656860666769 0.519053053878288 1033000 710.236915323182 -3273.52809635698 2114.96425374126 -1158.56384261572 -176.519707222849 0.524161471524564 1033500 716.37846370097 -3296.77513537942 2133.25273607921 -1163.52239930021 468.41750678622 0.536234794017716 1034000 724.980596339301 -3377.4149102327 2158.86841817556 -1218.54649205714 257.684884338746 0.542894543027299 1034500 697.381736182261 -3343.08964572904 2076.68372541063 -1266.4059203184 490.098836831035 0.53516582247859 1035000 697.673297538339 -3333.24975366442 2077.551945342 -1255.69780832242 109.301127514479 0.527748600640839 1035500 721.236907791783 -3353.22995468565 2147.72035295349 -1205.50960173216 764.615726537598 0.520570604962937 1036000 722.848560029137 -3162.65312481303 2152.51957811052 -1010.13354670251 -233.884594410148 0.49698828332774 1036500 708.744886282068 -3128.0788660908 2110.52124603578 -1017.55762005502 197.525058303364 0.476857046578261 1037000 692.202675796581 -3092.88128337154 2061.26136795869 -1031.61991541285 517.83859733211 0.466650556143579 1037500 693.071186776747 -3166.58260732848 2063.84764535065 -1102.73496197783 -515.699022725717 0.460525555183567 1038000 702.55770292417 -3073.71560354202 2092.0968705197 -981.618733022319 411.091954956532 0.462556750637941 1038500 701.62776525173 -3283.56722301464 2089.32767492738 -1194.23954808727 98.5262279502138 0.459423562866758 1039000 702.043667268929 -3050.14761171327 2090.56616011515 -959.581451598123 3.88912453421455 0.449384522413949 1039500 719.032720378328 -3075.93860132122 2141.15665922338 -934.781942097844 111.572375097583 0.445788658220441 SHAKE stats (type/ave/delta/count) on step 1040000 Bond: 1 0.957199 2.10363e-06 1000 Angle: 1 104.52 0.000234894 500 1040000 713.244200197695 -3134.06101828178 2123.91943457345 -1010.14158370834 507.926144139099 0.446118369254419 1040500 671.85169613999 -3172.65565437806 2000.65962567566 -1171.9960287024 -481.168649613572 0.446180796871002 1041000 702.893922831798 -3241.10935795683 2093.09807599169 -1148.01128196514 28.1909713214671 0.44903791264897 1041500 703.595438011881 -3065.7429348837 2095.18706840721 -970.555866476489 -138.027605125078 0.446019681522544 1042000 726.110624374758 -3190.57216147323 2162.23344870151 -1028.33871277173 215.635942696444 0.440903300673714 1042500 673.654704821763 -3149.41953570788 2006.02867764813 -1143.39085805975 14.7276421044922 0.436964087217242 1043000 720.331966622112 -3075.58329852533 2145.02559267801 -930.557705847317 435.892249228201 0.431899373969681 1043500 719.132943905398 -2972.84959109291 2141.45510777282 -831.394483320089 -84.9325024464739 0.429938432774876 1044000 676.738488590941 -3050.57282992532 2015.21165912567 -1035.36117079965 716.589181235287 0.424141452677943 1044500 716.233638341067 -2969.36469591953 2132.8214708878 -836.54322503173 11.1556567163111 0.409719615820328 1045000 686.616837167086 -2940.3332576278 2044.62769435814 -895.705563269667 93.6744069347768 0.396987149198005 1045500 672.203226311474 -2920.27185562642 2001.70642249904 -918.56543312738 -40.818958020257 0.387149121007283 1046000 676.717154985232 -2915.65119018481 2015.1481312908 -900.503058894005 -107.152175621568 0.379198166527351 1046500 692.487539156872 -2926.26540988055 2062.10964240235 -864.155767478198 423.507978358339 0.378831682526344 1047000 671.678137769683 -2808.72838998177 2000.14279848573 -808.585591496043 406.643170552877 0.378921225958538 1047500 697.825482941946 -2945.57586042885 2078.00512748676 -867.570732942092 317.685594468143 0.382492411936371 1048000 683.257212560812 -2990.14393525435 2034.62330597032 -955.520629284034 -94.0434983580365 0.390247422138413 1048500 698.497086778913 -3046.50915153959 2080.00504903014 -966.504102509452 571.835284973942 0.406205198255585 1049000 702.338744008247 -3041.84588144448 2091.44484825751 -950.401033186968 -6.59935541974456 0.424602884290317 1049500 690.056712164743 -3093.91800301613 2054.87105470793 -1039.0469483082 441.564414120722 0.440383046402778 SHAKE stats (type/ave/delta/count) on step 1050000 Bond: 1 0.957185 2.52259e-06 1000 Angle: 1 104.52 0.000303383 500 1050000 707.960722731117 -3154.59009698588 2108.18614088486 -1046.40395610102 381.955562992274 0.447753984991025 1050500 702.56746024917 -3247.49428563687 2092.12592616739 -1155.36835946948 -226.556337685286 0.452620022935487 1051000 655.810516103594 -3214.06693188677 1952.89173071998 -1261.17520116679 -148.279986351998 0.453501955460601 1051500 685.389855819804 -3207.86157475902 2040.97395342533 -1166.88762133369 -299.202634884475 0.459883400207124 1052000 690.763647729738 -3135.17673273127 2056.97618810413 -1078.20054462714 -64.8167083973094 0.472192721799094 1052500 698.533998362039 -3325.35057241978 2080.11496542167 -1245.23560699812 -55.3137439144555 0.491770544749821 1053000 714.050240740596 -3241.08892565096 2126.31968567068 -1114.76923998028 418.447687960168 0.502373205970573 1053500 710.514234943301 -3269.30293759564 2115.79006421487 -1153.51287338077 -103.253232337024 0.501914119797196 1054000 696.227163429916 -3174.46248128143 2073.24560490905 -1101.21687637238 -136.174503479042 0.50134534489936 1054500 702.845641719417 -3225.47707520724 2092.9543030835 -1132.52277212374 88.8363746138483 0.504890067892914 1055000 715.826052504255 -3322.79631823854 2131.60774986515 -1191.18856837338 469.708358557641 0.511265962582787 1055500 681.342297431665 -3230.77451794068 2028.92101570672 -1201.85350223396 -253.318139479328 0.518981262271783 1056000 677.716060960433 -3349.96485173608 2018.12270271171 -1331.84214902437 -108.703261948621 0.530845051305816 1056500 665.030062233861 -3421.40374733316 1980.34596476576 -1441.0577825674 398.816280933631 0.548921973744206 1057000 705.257700169308 -3425.2116616709 2100.13700126406 -1325.07466040684 -118.163840501308 0.55027185031332 1057500 695.831104356774 -3350.23087162466 2072.0662086203 -1278.16466300436 393.038908509408 0.537659268217875 1058000 692.163330986727 -3297.21785264916 2061.14420583347 -1236.0736468157 -336.509190236857 0.524727989809133 1058500 713.025805936855 -3290.60116832115 2123.26909375768 -1167.33207456347 216.339903036822 0.519982434762525 1059000 727.075540198282 -3301.49531232419 2165.10680325489 -1136.38850906931 242.971979142895 0.518100301323143 1059500 709.408686366869 -3246.88617025207 2112.49792933778 -1134.38824091428 232.782118745553 0.50940363145211 SHAKE stats (type/ave/delta/count) on step 1060000 Bond: 1 0.957208 2.19912e-06 1000 Angle: 1 104.52 0.000246631 500 1060000 696.042327314889 -3261.60042968267 2072.69519452113 -1188.90523516155 624.420784471151 0.504587093484908 1060500 689.822944382072 -3385.24226082242 2054.17493416934 -1331.06732665308 -105.689767111852 0.496013560513603 1061000 708.979230411865 -3166.44231964781 2111.2190828377 -1055.22323681011 850.846414243678 0.493569244809726 1061500 746.697370867722 -3207.08239694993 2223.53726436369 -983.545132586241 468.94048439536 0.484337599928105 1062000 718.595480093985 -3244.48002299322 2139.85463231978 -1104.62539067345 198.446679762708 0.472286187043686 1062500 688.677176592024 -3146.13701326161 2050.76303334194 -1095.37397991967 -109.761182857181 0.451465873234739 1063000 720.887647578473 -3101.86954299954 2146.68031567795 -955.189227321595 70.5292522882957 0.437605785817059 1063500 695.390962784491 -3015.02608943293 2070.75554217664 -944.270547256295 15.4333433583527 0.431003546488286 1064000 706.156275387227 -2869.38327997596 2102.81280482227 -766.570475153693 671.517564042504 0.42823804335535 1064500 725.216367420296 -3100.155961754 2159.57050419448 -940.585457559516 -44.4432779749221 0.424928081321736 1065000 699.989757005523 -2968.86473598646 2084.44996607654 -884.41476990992 424.90392577365 0.422856612370695 1065500 710.497348591251 -3046.63110593017 2115.73977954197 -930.891326388191 192.190049068127 0.416733021785105 1066000 731.808871011299 -3060.30364344812 2179.20185415224 -881.101789295874 -56.1725521379945 0.405486506693271 1066500 701.771094154736 -2982.75090340243 2089.75448392568 -892.996419476756 129.404019651024 0.386983244992589 1067000 699.545223716147 -2796.95482093952 2083.12622184931 -713.828599090215 12.0055043574482 0.376460769996298 1067500 726.838113337243 -2872.63694565892 2164.39978660573 -708.237159053182 -44.4521237963534 0.374280870590953 1068000 687.012231650641 -2844.40305072467 2045.80511161258 -798.59793911209 179.570818341306 0.373857221535132 1068500 679.02710901436 -2843.09176239168 2022.02677994168 -821.064982449999 69.1868248686292 0.374849638211182 1069000 725.462976871762 -2791.79480058434 2160.3048650299 -631.489935554431 -70.34063306856 0.382136293232631 1069500 689.104677863571 -2760.38770130908 2052.03605912847 -708.351642180609 404.536649971983 0.395722328906791 SHAKE stats (type/ave/delta/count) on step 1070000 Bond: 1 0.957189 2.32081e-06 1000 Angle: 1 104.52 0.000161297 500 1070000 700.296493652128 -2864.21770976792 2085.36337543177 -778.854334336151 482.464113966204 0.407222312873123 1070500 740.238733007125 -2949.92439521103 2204.30454369216 -745.61985151887 -165.98008138 0.418340749657174 1071000 701.666521728366 -3050.67504387359 2089.44308509674 -961.231958776852 392.556152529833 0.429601592567434 1071500 688.441379021629 -3048.33777093301 2050.06086844211 -998.276902490902 140.6478265858 0.435522190993146 1072000 668.579381245278 -3138.31832031873 1990.91523069987 -1147.40308961886 -105.160694125911 0.440272190462687 1072500 707.291107819847 -3166.59443477131 2106.19214202257 -1060.40229274874 505.900470004256 0.451758536750191 1073000 642.300751601027 -3095.17088767822 1912.6619589594 -1182.50892871882 315.150620007478 0.454185958348333 1073500 691.03571265772 -3139.65188604996 2057.78635100185 -1081.86553504812 309.453172741494 0.459532565100288 1074000 691.487059237288 -3126.23531364702 2059.13038404383 -1067.10492960318 108.759779551168 0.467173615558543 1074500 714.570370937454 -3147.47997586369 2127.86854457947 -1019.61143128423 -252.529996034367 0.47612758734801 1075000 731.839646326797 -3204.83254931476 2179.2934977866 -1025.53905152816 88.4145032475655 0.49131539385683 1075500 713.277734392817 -3116.61610878028 2124.01929368022 -992.596815100056 537.557611495746 0.491292036110912 1076000 687.53118244298 -3266.83027754523 2047.3504584561 -1219.47981908913 -130.048896636499 0.481827620294548 1076500 699.663808715118 -3283.96452647595 2083.47934772666 -1200.48517874928 -303.628269236883 0.47767608042416 1077000 686.748106130106 -3168.13974552197 2045.01859091452 -1123.12115460745 -94.4703260892806 0.477698654870025 1077500 709.052943147821 -3191.91261845023 2111.43858677819 -1080.47403167205 344.321610016556 0.478860647719685 1078000 710.141640807734 -3205.97955187906 2114.68054250334 -1091.29900937572 333.516439465171 0.482526138643615 1078500 714.717966430021 -3235.46047825342 2128.30805875292 -1107.1524195005 73.3414391441579 0.490851589406988 1079000 695.455850726708 -3313.82206474835 2070.94876738829 -1242.87329736005 26.8146225592272 0.506292297688123 1079500 688.776730683547 -3371.76481726792 2051.05948842663 -1320.70532884128 561.593378180021 0.529876757816407 SHAKE stats (type/ave/delta/count) on step 1080000 Bond: 1 0.957183 1.56197e-06 1000 Angle: 1 104.52 9.93237e-05 500 1080000 688.764687052467 -3422.68230475312 2051.02362454985 -1371.65868020328 -35.349666035285 0.547962165922265 1080500 715.161872332964 -3380.35953742368 2129.62993473049 -1250.72960269319 -106.115137885501 0.558372540727833 1081000 728.452445377558 -3378.403305966 2169.20699175837 -1209.19631420763 -170.958341877293 0.547228154967636 1081500 700.392403409418 -3292.84647276467 2085.64897831142 -1207.19749445325 718.938829487002 0.537547227294242 1082000 728.230834599969 -3312.11057063295 2168.54707270498 -1143.56349792797 -200.811685146427 0.533016377953681 1082500 724.111294236679 -3351.10927250583 2156.27978495602 -1194.82948754981 730.923874999473 0.524178399529354 1083000 717.977937684532 -3226.11661492076 2138.015696476 -1088.10091844476 385.197073120296 0.509312567850897 1083500 707.855414893314 -3083.63380821794 2107.87255212625 -975.761256091694 -79.6454887194092 0.486446252725152 1084000 717.539432504824 -3102.98374546996 2136.70990292999 -966.273842539966 -160.249983325049 0.467239548099493 1084500 705.329426954919 -3078.60210992954 2100.35059138353 -978.251518546006 195.326145986461 0.4597391338447 1085000 696.345704727729 -3159.99922978027 2073.59860065182 -1086.40062912845 -532.647622205552 0.45469674284173 1085500 688.237540073061 -3151.88170355243 2049.45387086082 -1102.42783269161 -71.9705818444564 0.45710308569288 1086000 719.277365325761 -3115.97033795305 2141.88517010125 -974.085167851797 861.275910336886 0.46043570276172 1086500 713.186222115051 -3193.53037199799 2123.74678574367 -1069.78358625431 -426.995655449115 0.454855328251591 1087000 678.667713407778 -3109.73873935316 2020.95656119569 -1088.78217815747 412.664295398311 0.445574851298138 1087500 713.24333404169 -2994.18027765193 2123.91685530877 -870.263422343164 154.124808785817 0.424155217388325 1088000 738.363196576012 -3048.97894967225 2198.719516467 -850.259433205254 249.603200790325 0.408369989667186 1088500 721.061983558675 -2885.01345407825 2147.19945845737 -737.813995620877 118.664098536804 0.403293212838193 1089000 717.67548817674 -2873.56920077089 2137.11505348809 -736.454147282807 72.3529867361386 0.402430535340786 1089500 692.655684970021 -2940.05034261588 2062.61035192132 -877.439990694559 250.64370895354 0.402452685722955 SHAKE stats (type/ave/delta/count) on step 1090000 Bond: 1 0.9572 1.43179e-06 1000 Angle: 1 104.52 0.000126029 500 1090000 719.946856672892 -2998.43785914624 2143.87880101063 -854.559058135608 206.466686116538 0.403347098415944 1090500 725.369689389419 -2862.76479583053 2160.02707083726 -702.737724993272 76.2803606296609 0.404010815677333 1091000 723.294746514242 -2870.99117889009 2153.84824527233 -717.142933617754 383.779426509356 0.406974356405568 1091500 701.912207917069 -2888.3044347439 2090.17469661331 -798.129738130588 -192.430984081531 0.404884767247742 1092000 702.402224760808 -2939.38803105427 2091.63388309867 -847.754147955599 -119.654854278895 0.406827717560037 1092500 693.110122449738 -2945.57882757938 2063.96358913615 -881.615238443228 -56.3761005669862 0.416438101491231 1093000 699.322286268852 -2908.81981681492 2082.46235220007 -826.357464614854 282.650362878918 0.430803790578814 1093500 713.852785198385 -3110.95762867243 2125.7316967835 -985.225931888936 282.955225235264 0.445001197745048 1094000 714.310482453564 -3121.15827901669 2127.09464105302 -994.063637963679 208.628173014818 0.450163067613095 1094500 677.67611249351 -3286.6136651253 2018.00374299882 -1268.60992212648 191.537774835111 0.459281448921494 1095000 712.525465784412 -3213.93098224031 2121.77916622182 -1092.15181601849 -120.808126308691 0.47018567812428 1095500 715.112317321073 -3171.12027215069 2129.48236836709 -1041.63790378359 -3.17256728219237 0.485832507922008 1096000 707.849275251356 -3198.64619539199 2107.8542693209 -1090.79192607108 696.568966034152 0.490229738081495 1096500 710.837416805419 -3276.63646377937 2116.7524446137 -1159.88401916567 329.624676070086 0.488444103869312 1097000 705.827755557162 -3139.5170299327 2101.8345288664 -1037.6825010663 99.8192276955536 0.475225375691663 1097500 707.845220752353 -3178.02549742629 2107.84219571522 -1070.18330171107 172.738471463256 0.463921743601224 1098000 717.548601990419 -3037.5433340006 2136.73720809232 -900.806125908283 237.968866084443 0.457868566498464 1098500 701.758337974683 -3152.4652406755 2089.71649819972 -1062.74874247577 -208.329519546882 0.450656832846488 1099000 664.644140182917 -3125.2073720036 1979.19675479812 -1146.01061720548 368.274496569922 0.447653916841149 1099500 679.240070380843 -3064.73436547087 2022.66094252577 -1042.0734229451 499.908249199084 0.447570257425091 SHAKE stats (type/ave/delta/count) on step 1100000 Bond: 1 0.957223 1.37366e-06 1000 Angle: 1 104.52 0.000119551 500 1100000 702.542069816477 -3094.86262580676 2092.0503177945 -1002.81230801226 -45.4458671099234 0.440107864209595 1100500 698.003226811023 -2959.37677613724 2078.53441837731 -880.842357759922 534.516388359841 0.419990349775008 1101000 699.503564718381 -2926.22688283616 2083.00216846765 -843.224714368504 85.6522424653396 0.406665226722251 1101500 665.974125963921 -2987.04464192958 1983.15722534551 -1003.88741658407 75.4711828291473 0.399533372821925 1102000 681.787728683162 -2943.02334958959 2030.24743391182 -912.775915677772 90.5740644578705 0.396038915284214 1102500 706.191982772582 -2985.04427127424 2102.91913531846 -882.125135955775 -105.715107629804 0.393333443256354 1103000 697.157923130546 -2954.39128941461 2076.01724836096 -878.374041053657 363.95586131884 0.396289569617638 1103500 674.791003794682 -2920.77493592775 2009.41238195502 -911.362553972736 218.488620293627 0.391856152235823 1104000 722.035770260797 -2882.97213530285 2150.09922897242 -732.87290633043 -82.0584227851138 0.373025613332612 1104500 734.101406287562 -2890.77500107941 2186.02863273152 -704.746368347894 192.491548638675 0.359631095948558 1105000 718.649185254732 -2874.0843613481 2140.01455711778 -734.069804230321 76.4717023186787 0.353746653193957 1105500 704.041634170573 -2866.21868846532 2096.51576437531 -769.702924090007 100.448326650012 0.34660481054747 1106000 683.652943295286 -2698.69246828403 2035.80172452258 -662.890743761445 64.4692898323842 0.338315883188137 1106500 737.988483328378 -2743.12719081859 2197.6036844016 -545.523506416991 488.578940197737 0.330542092344292 1107000 679.402420504375 -2737.79683832898 2023.14439347073 -714.652444858244 -18.4110452242181 0.322578834085456 1107500 735.788292163487 -2740.80982464158 2191.05189081731 -549.757933824278 247.206977583403 0.31920117665547 1108000 697.41259913023 -2585.47110367193 2076.77562999953 -508.695473672403 344.366477207041 0.317167442669533 1108500 672.454652564847 -2652.99444308774 2002.45512694802 -650.539316139718 184.6877693377 0.317216434656998 1109000 691.087658866404 -2591.76924197856 2057.94103794097 -533.828204037591 234.760070173139 0.316579227487616 1109500 709.432280603911 -2670.56273369266 2112.56818894674 -557.994544745916 460.44800434071 0.316856838460985 SHAKE stats (type/ave/delta/count) on step 1110000 Bond: 1 0.957197 2.45061e-06 1000 Angle: 1 104.52 0.000177489 500 1110000 706.72177943908 -2798.7234963853 2104.49677932319 -694.226717062118 132.882210946405 0.316352608708886 1110500 711.703838013514 -2719.53939298388 2119.33249902128 -600.206893962595 429.802316125777 0.315315075850527 1111000 708.10421505966 -2716.83254311832 2108.6134365365 -608.219106581821 332.42250525945 0.313900425185809 1111500 708.109455432223 -2680.37935980828 2108.62904147114 -571.75031833714 248.186882235121 0.311163795135161 1112000 721.566837421852 -2718.68298046989 2148.70282705304 -569.980153416856 28.2782969445033 0.302701685891718 1112500 710.891179174271 -2653.13979900648 2116.91253976768 -536.227259238803 532.622328190755 0.295587701716948 1113000 707.961435690211 -2593.45492765639 2108.18826395529 -485.266663701101 268.596916852467 0.287881383817427 1113500 676.199045316081 -2587.97972092764 2013.6052891685 -574.374431759144 -10.5561794545494 0.278019615476655 1114000 704.227263713998 -2509.21822633423 2097.06853745752 -412.149688876703 -76.5344126237528 0.271358140266476 1114500 700.336728869475 -2409.06848804741 2085.48318903846 -323.585299008951 488.413011139827 0.269521956923186 1115000 727.529874858056 -2469.49200355239 2166.45973428948 -303.032269262907 295.974914900227 0.268582689809343 1115500 728.128345871596 -2419.54491806881 2168.24187877287 -251.303039295942 214.087913070348 0.267555444817015 1116000 678.498872716901 -2435.41951162011 2020.4537824495 -414.965729170606 -15.7455838933529 0.267441472516893 1116500 684.014757729446 -2419.64230802983 2036.87914612406 -382.763161905774 140.729707847244 0.264807398061731 1117000 711.508479940387 -2501.17619206209 2118.75075603886 -382.425436023229 748.509922788402 0.265083043050231 1117500 693.157636793094 -2535.14798975507 2064.10507873712 -471.042911017957 -28.0360296584223 0.264952065966318 1118000 724.882575361403 -2468.61916862216 2158.57652844145 -310.042640180719 172.878426865643 0.26850507225614 1118500 719.576912733634 -2528.17940650541 2142.77717113116 -385.402235374241 29.7487347284974 0.279654585710259 1119000 698.728325893115 -2578.54449909156 2080.69363962583 -497.850859465727 285.237052192601 0.293708675211595 1119500 701.045911099131 -2626.16988689443 2087.59501261838 -538.574874276049 -83.5031145873911 0.300554905677737 SHAKE stats (type/ave/delta/count) on step 1120000 Bond: 1 0.957199 1.13932e-06 1000 Angle: 1 104.52 0.000103598 500 1120000 689.759197565619 -2587.44143083281 2053.98510703535 -533.456323797455 207.186676164729 0.304362486870593 1120500 671.906896708835 -2633.21292398305 2000.82400354363 -632.388920439412 532.686471067037 0.307141069841176 1121000 686.734010386409 -2640.67097862088 2044.97661619678 -595.694362424104 172.304562975634 0.30662825620878 1121500 693.775718465754 -2708.42252500174 2065.94562041464 -642.476904587098 61.6239192711058 0.304632962733429 1122000 672.718648798395 -2688.66629148725 2003.24126265151 -685.425028835735 178.991398988996 0.305959419071719 1122500 692.604336914561 -2736.41686650961 2062.45744618036 -673.959420329246 25.3766091048411 0.313227162743486 1123000 700.851098639722 -2750.21337897133 2087.01489438045 -663.198484590881 550.253546977284 0.324294676632609 1123500 717.559335784326 -2757.92392373156 2136.76917149767 -621.154752233897 -335.047129475437 0.335936143644468 1124000 690.20677790095 -2835.64363044517 2055.31792484512 -780.325705600047 75.8049656822776 0.347433768684298 1124500 705.698677588504 -2914.96433976026 2101.45015671709 -813.514183043161 -243.064404416353 0.358166946795025 1125000 692.027225575591 -2910.58863766589 2060.73890716047 -849.849730505419 -273.062779475046 0.364011671473302 1125500 719.778994405213 -2898.47703285744 2143.37893584165 -755.098097015788 -112.514387457059 0.365916359124604 1126000 707.127527182455 -2885.52433073905 2105.70502681745 -779.819303921596 -63.8584408736113 0.36811995353497 1126500 667.208504551796 -2917.25333647164 1986.83299399765 -930.420342473993 -144.568528028462 0.371742342027782 1127000 694.974127438254 -2982.09244032727 2069.51427769437 -912.578162632897 332.690919033786 0.384207470975953 1127500 725.512237025084 -3132.71544236428 2160.45155335483 -972.263889009448 -122.605829211125 0.40240992256728 1128000 683.979721990201 -3108.18192002024 2036.77481567529 -1071.40710434495 92.1319903384502 0.410362021909389 1128500 715.467667366658 -2903.95837672796 2130.54054012326 -773.417836604707 246.928330297683 0.414309540980674 1129000 722.36408430408 -2993.58892899433 2151.0768921304 -842.512036863934 116.800361465799 0.411374157382536 1129500 722.884484242911 -3015.80107070361 2152.62655428471 -863.174516418894 628.036486267013 0.4137761749774 SHAKE stats (type/ave/delta/count) on step 1130000 Bond: 1 0.957203 2.35128e-06 1000 Angle: 1 104.52 0.000186064 500 1130000 721.324150473204 -2904.6125993815 2147.9801467612 -756.632452620299 125.788202150798 0.409141128811915 1130500 711.607945011061 -2870.28573088875 2119.04694603467 -751.238784854077 197.45666813881 0.408143831667786 1131000 691.149863052762 -2919.39652086083 2058.12627138595 -861.270249474875 207.573248592342 0.413287169247116 1131500 726.199937524481 -3009.68277359737 2162.49940801026 -847.183365587109 169.48794770441 0.419257005797645 1132000 704.545300293935 -3092.63677414715 2098.01559608463 -994.621178062522 445.851289513602 0.420601069530824 1132500 695.780197630624 -3010.42773211531 2071.91461708266 -938.513115032645 310.968537571605 0.425069072036696 1133000 699.814621678416 -2991.966055084 2083.92844297853 -908.037612105465 65.3605461754901 0.42663408858897 1133500 712.76339334665 -3068.93810115841 2122.48767387364 -946.450427284774 209.608417878556 0.428652467146501 1134000 686.955424199641 -2979.9800470481 2045.63594872395 -934.344098324151 106.853568305357 0.430616139109379 1134500 687.044411956958 -3067.33879660039 2045.90093906968 -1021.43785753071 -174.087868683553 0.43281290110619 1135000 680.112671082823 -3053.71586015017 2025.25939841093 -1028.45646173924 489.311401493163 0.448514831153187 1135500 745.404785929645 -3104.01364271466 2219.68816713997 -884.325475574691 334.053034334638 0.459749578989881 1136000 703.006473254348 -3164.51695441583 2093.43323193093 -1071.08372248491 259.631295508051 0.467790837307253 1136500 685.611677972391 -3185.61183926004 2041.63450191737 -1143.97733734267 305.392341520366 0.480970633953338 1137000 676.187658057847 -3289.09540369245 2013.57137985797 -1275.52402383448 -148.216538582566 0.491305460840961 1137500 698.716088045885 -3170.21532929683 2080.65719740651 -1089.55813189031 313.575784465523 0.498550294777558 1138000 725.880399957435 -3201.64607026652 2161.54787969985 -1040.09819056667 -308.614901599973 0.496823876786383 1138500 701.673714777559 -3307.93812683446 2089.46450476895 -1218.47362206551 34.6322607359745 0.495569111141629 1139000 693.150703457059 -3218.17439286816 2064.08443244634 -1154.08996042182 -219.502699878543 0.488882665217929 1139500 663.359185402962 -3199.28439863404 1975.37037888235 -1223.91401975168 601.596004295888 0.485824529784754 SHAKE stats (type/ave/delta/count) on step 1140000 Bond: 1 0.957206 2.56603e-06 1000 Angle: 1 104.52 0.000127862 500 1140000 717.416705825534 -3072.97462668187 2136.34444383588 -936.630182845988 542.785746401635 0.484206937931747 1140500 701.503342174978 -3159.66502291071 2088.9571642513 -1070.70785865941 122.420230972247 0.4811792593315 1141000 686.525107297918 -3079.72089647613 2044.35453847155 -1035.36635800458 129.392997925886 0.465963570502006 1141500 734.591990850074 -3111.75504605562 2187.48950978643 -924.265536269184 128.893946927345 0.444495179757316 1142000 722.628154416038 -3002.89082792771 2151.86324783118 -851.027580096529 409.572765001278 0.429163284701666 1142500 721.594501067991 -3033.8824731338 2148.78520466739 -885.097268466401 -21.6690118702225 0.42666745747431 1143000 677.729891975635 -2890.54398770721 2018.1638891132 -872.380098594012 81.9199370228574 0.42988635570073 1143500 687.530097327934 -3023.82966934035 2047.34722716879 -976.482442171561 388.829901076121 0.435384527136388 1144000 679.436700541714 -3012.21411794291 2023.24647356827 -988.967644374642 452.286365008105 0.447058557239863 1144500 704.764961736988 -3262.87851854257 2098.66971035265 -1164.20880818993 -555.322714243633 0.456377727905967 1145000 712.013186295137 -3155.14842885066 2120.25368537962 -1034.89474347104 27.1092535885129 0.468710875951797 1145500 716.758676380329 -3167.43774086906 2134.3849445132 -1033.05279635585 287.163924602759 0.469281590284974 1146000 675.746833940494 -3211.82194147661 2012.25868091164 -1199.56326056497 -117.689948607817 0.468809404560029 1146500 685.874053150868 -3197.02647732881 2042.41581039568 -1154.61066693313 15.2045721444057 0.472157129232247 1147000 701.082703915831 -3255.07576369372 2087.70457534377 -1167.37118834995 378.669099290473 0.477385330457978 1147500 704.761496958227 -3219.06679992218 2098.65939283314 -1120.40740708904 52.1995804454572 0.475597323062119 1148000 689.509846985116 -3097.04338222006 2053.24258358573 -1043.80079863433 121.698431827305 0.465942286986013 1148500 666.951298647042 -3022.14514521958 1986.06707873378 -1036.0780664858 6.94427629348028 0.450815859903724 1149000 716.528191254165 -2978.4630345109 2133.69859916514 -844.764435345766 811.407705795722 0.441729412824512 1149500 718.507313464193 -3043.28583023799 2139.59208715159 -903.693743086395 425.071989851222 0.432823590906218 SHAKE stats (type/ave/delta/count) on step 1150000 Bond: 1 0.95721 1.61122e-06 1000 Angle: 1 104.52 0.00010256 500 1150000 726.215574919545 -3029.94002273947 2162.54597350252 -867.394049236952 -105.076970552423 0.426008093983064 1150500 721.106628443281 -2976.42358554484 2147.33240330016 -829.091182244674 -109.921583116627 0.424536258970375 1151000 699.137304208215 -3034.99015139767 2081.91150721104 -953.078644186625 546.272997085614 0.431826087051771 1151500 724.303279663246 -3097.61258513868 2156.8514847729 -940.761100365778 -99.4182516171206 0.442045304399506 1152000 737.615871072814 -3106.92206650448 2196.49410873182 -910.427957772662 334.062180413647 0.452298643360323 1152500 731.177389119933 -3053.78540577618 2177.32140891163 -876.463996864545 593.903708910905 0.459767168679194 1153000 703.342678103393 -3266.69825173454 2094.43439256102 -1172.26385917351 417.80043488856 0.462446890556012 1153500 710.757167917085 -3185.20490787858 2116.51347712755 -1068.69143075103 -56.8986882917674 0.460195352759012 1154000 699.414768582341 -3157.09178211079 2082.73774873736 -1074.35403337343 -44.8639731668125 0.456508077494696 1154500 692.854098922893 -3020.34244197897 2063.2011947918 -957.141247187165 195.645308988139 0.446121636662766 1155000 671.909144540834 -3018.46273792196 2000.83069720349 -1017.63204071847 -84.6310175466008 0.432571737509525 1155500 754.91644514409 -2917.10197909555 2248.01226406918 -669.089715026365 238.181225269948 0.421429817220517 1156000 717.214834380268 -2980.65144791405 2135.74330514346 -844.908142770587 -259.803114798202 0.407200356185704 1156500 713.181632565037 -2958.83463146204 2123.73311884744 -835.101512614599 -22.4595390108956 0.392987332138827 1157000 708.003944612181 -2957.58169658577 2108.31484826609 -849.266848319681 -266.91488675936 0.383378440200603 1157500 726.705035624548 -2937.66691855383 2164.00350390169 -773.66341465214 173.692915012708 0.380751700974741 1158000 741.091738756487 -2880.27514882231 2206.84464915445 -673.430499667862 -239.18871822574 0.383164777842607 1158500 732.135033622557 -2914.45191975192 2180.17311071303 -734.278809038893 403.714622167428 0.389228606319563 1159000 708.292993457175 -2863.76773936718 2109.17558636849 -754.592152998693 -461.259378277694 0.389555527817933 1159500 696.339108342482 -2936.71424350224 2073.57895774295 -863.135285759286 622.284009481623 0.391452885110816 SHAKE stats (type/ave/delta/count) on step 1160000 Bond: 1 0.957217 2.29168e-06 1000 Angle: 1 104.52 0.000137706 500 1160000 726.022592419557 -2854.74449381923 2161.97130457126 -692.773189247969 157.209081988424 0.384605131706014 1160500 716.712027763683 -2836.83675692323 2134.24603289855 -702.590724024676 600.942873443895 0.379265434784265 1161000 708.757524583947 -2821.41386465277 2110.55888074066 -710.854983912113 -132.84177084228 0.371663590448589 1161500 693.859943225313 -2823.05421631061 2066.19642736638 -756.857788944224 -29.3800612162305 0.363291587601259 1162000 712.069223075713 -2819.55640988957 2120.42055334334 -699.135856546233 -280.559462825815 0.357500303299965 1162500 699.214608683861 -2792.38443974882 2082.141706739 -710.242733009823 40.8624724392743 0.353459580471167 1163000 737.213978206757 -2671.21955199741 2195.29734040394 -475.922211593469 294.246783701995 0.354435247815379 1163500 657.267420292978 -2732.99854500158 1957.23014261494 -775.768402386644 -173.294464455465 0.364552585712504 1164000 694.008458361343 -2889.88632663381 2066.63868008103 -823.247646552778 553.645707382024 0.387557842220753 1164500 671.958027302923 -2864.03984319843 2000.97626172176 -863.063581476665 -90.1130784616016 0.395835033559874 1165000 695.392668414716 -3098.85432719221 2070.7606212522 -1028.09370594001 44.9640187284708 0.401330749678348 1165500 710.959939225993 -3146.20685259534 2117.11729546024 -1029.0895571351 786.666829666228 0.402200496875726 1166000 691.603174204384 -2988.96261189232 2059.47615458805 -929.486457304271 -127.794855210441 0.394174672023347 1166500 709.797877329423 -2899.18432495406 2113.656873566 -785.527451388062 123.41823369281 0.384132311972716 1167000 690.024280572423 -2913.37404436109 2054.77447896402 -858.599565397064 338.833941980178 0.371995927695871 1167500 697.329561994418 -2978.12417025259 2076.5283595885 -901.595810664092 216.920348970456 0.3643509809832 1168000 710.118934282666 -2814.96304548436 2114.61292634906 -700.350119135301 283.22135303573 0.357537656666812 1168500 707.17199245367 -2843.56389260982 2105.83743680224 -737.72645580758 472.537591640621 0.358965804414496 1169000 705.414533761642 -2859.50620092088 2100.60402492112 -758.902175999763 280.330425016491 0.359073617458348 1169500 720.762621079382 -2858.81092376319 2146.30800811319 -712.502915650009 35.1727182698029 0.354507119076137 SHAKE stats (type/ave/delta/count) on step 1170000 Bond: 1 0.957194 1.1476e-06 1000 Angle: 1 104.52 0.000104738 500 1170000 718.002822476714 -2800.05316903353 2138.08979913779 -661.963369895745 248.516492128611 0.354307449554972 1170500 695.94806233716 -2880.20211750967 2072.41448951414 -807.787627995534 333.042446695486 0.362454318393099 1171000 693.084690348586 -2870.91849648915 2063.88785668171 -807.030639807442 82.424241193812 0.368663492462785 1171500 737.674064786114 -2782.07315520429 2196.66739967286 -585.405755531425 167.285697283447 0.367803868566555 1172000 738.057676359144 -2957.74293944716 2197.80972943181 -759.933210015349 290.490822011727 0.377454294864696 1172500 700.046348855387 -2975.33892615631 2084.61848694181 -890.720439214495 154.757174187538 0.388292141401035 1173000 717.30372520807 -2892.99932197189 2136.00800684965 -756.991315122238 189.27380020449 0.398666434961381 1173500 673.946451353465 -2886.23097188486 2006.89744900089 -879.333522883975 3.22437156690297 0.411391443826244 1174000 724.474237644044 -3057.75654852331 2157.36056844692 -900.395980076395 -54.5328872684978 0.421054002419943 1174500 689.574352761607 -3064.05299544593 2053.43467077311 -1010.61832467282 344.619096284635 0.421665720649198 1175000 706.855903088494 -2888.10344580029 2104.89617664818 -783.207269152111 205.766887650411 0.412816765230354 1175500 717.924229312268 -2979.8654971785 2137.85576211464 -842.009735063861 376.232401476826 0.406119286647022 1176000 669.022716672929 -2948.85767722406 1992.23540789943 -956.622269324631 139.362010369717 0.40358699837471 1176500 728.978484758881 -2964.70630067799 2170.77344720944 -793.932853468551 80.3190555733107 0.40827843820584 1177000 704.51867408702 -3073.03263635573 2097.93630778713 -975.096328568593 -13.5896003172573 0.42421175434427 1177500 683.503218908146 -3083.88764932134 2035.35587086462 -1048.53177845672 -249.367411095305 0.447688970550284 1178000 681.666277986318 -3178.19240292504 2029.88577447554 -1148.30662844949 264.83759600055 0.457004993569238 1178500 685.001394035514 -3181.02346483849 2039.81718056547 -1141.20628427302 -271.865116808941 0.462943354861404 1179000 694.80984396314 -3190.73091666892 2069.02506955853 -1121.70584711038 89.0679820015833 0.461813824827909 1179500 713.773515384975 -3220.55445282291 2125.49564481528 -1095.05880800764 -68.3698793124682 0.468887290552556 SHAKE stats (type/ave/delta/count) on step 1180000 Bond: 1 0.957203 2.03402e-06 1000 Angle: 1 104.52 9.9853e-05 500 1180000 695.166248639417 -3201.62336860082 2070.08638182481 -1131.53698677601 430.026399228115 0.475301377178453 1180500 677.29045658755 -3103.28693647237 2016.85532556549 -1086.43161090687 -182.744069913093 0.477395118033935 1181000 700.33041472273 -3254.34041979758 2085.46438658766 -1168.87603320992 197.624392257855 0.484953119268541 1181500 704.21023223535 -3223.46277062404 2097.01782062241 -1126.44495000164 -156.046709925285 0.491908769026997 1182000 691.592515736915 -3312.28024749582 2059.44441549197 -1252.83583200385 228.448575864428 0.502484496583823 1182500 694.070941046129 -3292.94168867052 2066.82474284678 -1226.11694582375 694.79434937637 0.510383537812131 1183000 695.594726302712 -3252.81303304697 2071.36231513923 -1181.45071790774 638.040139015764 0.504091810646934 1183500 715.411135730215 -3120.59526638035 2130.37219856327 -990.223067817076 237.152900916457 0.502910638095919 1184000 698.538986995209 -3276.03741777012 2080.12982071939 -1195.90759705073 340.622093208726 0.499204898076428 1184500 692.210167405422 -3270.0687586969 2061.28367669055 -1208.78508200635 221.807058066122 0.498671109644603 1185000 704.213573664355 -3286.23459345503 2097.0277708274 -1189.20682262763 -18.1915797629899 0.50205788579864 1185500 700.314286568552 -3338.37220286396 2085.41635969856 -1252.9558431654 477.216622480246 0.492575174971726 1186000 716.583527544488 -3199.02824306329 2133.86338118849 -1065.1648618748 -155.771729116009 0.472925197783193 1186500 692.497687576717 -3115.74380381021 2062.13986266371 -1053.6039411465 -473.053061278641 0.461003726711398 1187000 698.158598352623 -3148.95290416839 2078.99708829695 -1069.95581587144 -30.4043812437445 0.461985246728116 1187500 684.932098085995 -3066.02859645448 2039.61082906078 -1026.4177673937 -306.607561270075 0.464558987327366 1188000 707.668968561425 -3204.5044603667 2107.31734678747 -1097.18711357923 49.3231483282416 0.475488669336397 1188500 687.425452362619 -3215.92435022532 2047.03561233126 -1168.88873789405 -487.680898613818 0.485184013410391 1189000 716.984945443254 -3186.06565057974 2135.05873514488 -1051.00691543486 -89.3230404051997 0.496146569285346 1189500 710.632373501352 -3343.23703728712 2116.14186066739 -1227.09517661972 225.101025012312 0.527246970627836 SHAKE stats (type/ave/delta/count) on step 1190000 Bond: 1 0.957197 2.17618e-06 1000 Angle: 1 104.52 0.000287121 500 1190000 699.044688744991 -3331.24056265681 2081.63571417658 -1249.60484848023 491.328703980065 0.548912658834113 1190500 689.921709474671 -3340.66952324516 2054.46903974996 -1286.2004834952 448.345418352998 0.545629870484061 1191000 688.555762091979 -3384.0884320771 2050.40148169355 -1333.68695038355 512.515019764939 0.535663579398802 1191500 719.992899583995 -3248.85351267717 2144.0159089376 -1104.83760373956 1037.80770516496 0.519942444800443 1192000 688.768683650739 -3381.45800332839 2051.03552573704 -1330.42247759135 -556.513686081481 0.504374338267372 1192500 706.389468321929 -3390.80819549596 2103.50721356177 -1287.30098193418 -394.17234561564 0.500555786426993 1193000 702.484805839854 -3328.27219086796 2091.87979545052 -1236.39239541744 -394.854617577799 0.503872906883281 1193500 700.178942864442 -3325.07514264784 2085.01332925902 -1240.06181338882 517.973343393445 0.518721311062855 1194000 713.637267437842 -3420.02284237908 2125.08992169442 -1294.93292068466 1105.17083385336 0.524704357150246 1194500 739.194796922371 -3282.26573042179 2201.19588029434 -1081.06985012746 -328.519577387497 0.51665943914062 1195000 721.526343158149 -3277.6876451659 2148.58224205053 -1129.10540311537 -86.7269910096909 0.511806113554346 1195500 712.137591490777 -3259.74133956217 2120.62414280881 -1139.11719675336 178.496248897857 0.515321501223991 1196000 687.287783766645 -3247.67449534171 2046.62565876075 -1201.04883658096 479.874615572368 0.518062959829929 1196500 670.594688737797 -3323.0557655809 1996.91647227858 -1326.13929330232 609.801575768519 0.521439346182754 1197000 671.61688453163 -3289.98717461478 1999.96039680241 -1290.02677781237 367.568483800153 0.524579061916109 1197500 695.753577681897 -3285.13052374872 2071.83534742098 -1213.29517632774 210.271386782012 0.529090186723448 1198000 690.337075062509 -3292.59856833006 2055.7059275427 -1236.89264078736 -101.266000450081 0.526406347436632 1198500 706.009823070776 -3332.270401018 2102.37669483208 -1229.89370618591 44.0860913702205 0.524714808446348 1199000 709.76789169044 -3293.8906329623 2113.56758145346 -1180.32305150884 758.506147572612 0.524780672372114 1199500 695.117295049278 -3307.80757712064 2069.94060639269 -1237.86697072795 -9.18552634179414 0.523183202186592 SHAKE stats (type/ave/delta/count) on step 1200000 Bond: 1 0.957183 2.34702e-06 1000 Angle: 1 104.52 0.000162228 500 1200000 703.346233374951 -3355.32958474343 2094.44497955263 -1260.88460519081 -295.555377113938 0.53347289849598 1200500 710.219291406618 -3503.61835865715 2114.9117727272 -1388.70658592995 -297.802607952922 0.545805439571385 1201000 706.68246979522 -3423.85913342432 2104.37972191629 -1319.47941150803 657.681137927382 0.5448193029275 1201500 696.465849932002 -3445.51757067941 2073.95637255414 -1371.56119812527 386.55637771595 0.525631675619147 1202000 712.492733568553 -3276.56012025714 2121.68169527234 -1154.8784249848 -190.718239604047 0.51291397390623 1202500 724.105858512279 -3284.4247365721 2156.26359829696 -1128.16113827514 468.908379673669 0.503898075583845 1203000 740.020336970046 -3238.53875609564 2203.65419758705 -1034.88455850859 137.83373812342 0.501573456439253 1203500 733.979217987044 -3330.14936113321 2185.66477683746 -1144.48458429576 399.908764568981 0.502544969506655 1204000 711.304115981239 -3209.72727209745 2118.14219506572 -1091.58507703173 -165.13901689447 0.494913555433727 1204500 727.976076639806 -3195.83918303018 2167.78844700209 -1028.05073602809 147.221624614109 0.487291766666852 1205000 700.502576141942 -3118.08914171574 2085.97705389577 -1032.11208781997 -154.662103275165 0.470748171786474 1205500 687.505301308953 -3159.32071941323 2047.27338885844 -1112.04733055479 105.347745430501 0.458255603405937 1206000 696.154214604531 -3055.31063607058 2073.0283757638 -982.282260306781 484.198520132978 0.451146710269984 1206500 712.12892851142 -3116.51890127048 2120.59834593557 -995.920555334909 126.272971571686 0.441794709873296 1207000 684.726530291538 -2881.82746529684 2038.99868327165 -842.828782025188 388.88918231275 0.424159095678951 1207500 696.644062112853 -2998.88459156521 2074.4870579972 -924.397533568008 283.240749015116 0.411926941013775 1208000 688.354649418382 -2999.48564459764 2049.80260249359 -949.683042104053 114.904179382559 0.401598903785448 1208500 701.909180438009 -2981.98529708058 2090.16568129764 -891.819615782937 315.321486669339 0.392727567147722 1209000 672.755916371507 -2831.57466390117 2003.35223912043 -828.22242478074 219.227460036987 0.392036513141919 1209500 688.940001712694 -2899.12789938111 2051.54568167126 -847.582217709843 109.531080543732 0.397796743974757 SHAKE stats (type/ave/delta/count) on step 1210000 Bond: 1 0.957201 1.54274e-06 1000 Angle: 1 104.52 0.000130841 500 1210000 697.5341889943 -2970.84104841447 2077.13770385203 -893.703344562435 332.959740699647 0.401087121612289 1210500 694.642856162286 -2903.44638608939 2068.52780840244 -834.918577686952 -324.051368792579 0.399437681896509 1211000 701.543454643279 -2971.05278431577 2089.07661233229 -881.976171983476 -79.9344873651769 0.402166243221031 1211500 708.256373282452 -2884.94033375616 2109.06653774143 -775.873796014734 135.503712543167 0.406692266052788 1212000 692.249911611957 -3053.97952481412 2061.40202815089 -992.577496663227 335.925911834323 0.412792239743078 1212500 688.239667235115 -2945.2166755829 2049.46020518618 -895.75647039672 -77.6310765401494 0.418843267751125 1213000 704.042746252306 -2986.17372693752 2096.51907596481 -889.654650972708 295.509513360716 0.424794448506712 1213500 699.476029617797 -3083.51129313555 2082.92017364001 -1000.59111949554 231.710130465813 0.430256861498269 1214000 658.299214997294 -2980.94632186075 1960.30265105507 -1020.64367080568 99.937740090852 0.432934343864032 1214500 667.065673587797 -3087.33810270163 1986.40766777668 -1100.93043492495 -161.111985825388 0.444663624671897 1215000 700.618826721231 -3198.85914758961 2086.32322826994 -1112.53591931967 -158.75293180259 0.462309987065432 1215500 692.461122684382 -3143.4930342036 2062.03097865816 -1081.46205554545 -533.772117261973 0.473243417770569 1216000 708.897897498601 -3283.90569719255 2110.97688731041 -1172.92880988213 -158.233807266663 0.480600310267395 1216500 707.264316391874 -3276.50519192727 2106.11236172497 -1170.3928302023 252.217068576864 0.482938733369074 1217000 704.625082682423 -3283.04744541911 2098.25317441391 -1184.79427100521 68.5494226160856 0.487526980223206 1217500 725.442186332429 -3350.09742624229 2160.24295435396 -1189.85447188833 -34.1956657076661 0.487081851956753 1218000 705.483351848663 -3313.56377264856 2100.80895343288 -1212.75481921568 85.0667444343743 0.483411071261198 1218500 721.817534856232 -3177.02415908501 2149.44936120352 -1027.5747978815 694.1974912428 0.45894022758906 1219000 731.934152094881 -3150.83543787822 2179.57491982615 -971.260518052077 320.677629692808 0.436166492239579 1219500 746.103207253024 -3142.9899246948 2221.76794657853 -921.221978116273 -128.404395858351 0.425838159438949 SHAKE stats (type/ave/delta/count) on step 1220000 Bond: 1 0.957199 3.59642e-06 1000 Angle: 1 104.52 0.000209518 500 1220000 718.895666293179 -3076.41335821716 2140.74853556117 -935.664822655998 317.800819383227 0.42106779860324 1220500 699.09801881928 -3083.57983859525 2081.79452203117 -1001.78531656408 542.248886577497 0.423985353072832 1221000 697.066559930784 -2950.20357160049 2075.74518435325 -874.458387247241 330.630704393275 0.425136686823912 1221500 705.771501151905 -3185.40212429748 2101.66701285355 -1083.73511144393 183.400698001111 0.433130223611036 1222000 718.497694088864 -3197.97571283317 2139.56344229447 -1058.4122705387 -458.142675524161 0.454649283945974 1222500 720.23173233739 -3103.77558926049 2144.72711209412 -959.048477166369 131.471056775959 0.467984584177839 1223000 730.362075230875 -3156.59378502973 2174.89354337306 -981.700241656665 314.289025537142 0.475479208066169 1223500 693.045699299102 -3211.04314474956 2063.77174799446 -1147.2713967551 68.0735139265749 0.478163560317505 1224000 689.238743396911 -3154.43284179708 2052.43528339372 -1101.99755840336 305.868169741437 0.476282007172606 1224500 711.123362570992 -3162.72584909474 2117.60394227546 -1045.12190681927 0.612583893180077 0.470819867468244 1225000 707.691382850961 -3136.30988019612 2107.38409271424 -1028.92578748188 85.8301472389184 0.462674672950919 1225500 688.348174359969 -3073.79937124892 2049.78332087532 -1024.0160503736 69.5417024794866 0.447385713462619 1226000 702.255531706646 -2963.81389688334 2091.19705623268 -872.616840650653 33.7589620567723 0.421885381234375 1226500 714.207769348982 -2869.00427517522 2126.78877896686 -742.215496208355 386.421973773114 0.408207627407466 1227000 681.657666121623 -2814.6795662145 2029.86012981304 -784.819436401459 446.558300564269 0.404639739119542 1227500 705.574626663364 -2919.2506672757 2101.08075424497 -818.169913030731 324.795954033521 0.404788187479205 1228000 698.426001443321 -2982.12588742236 2079.79336903928 -902.332518383083 145.244168241547 0.402428282120872 1228500 682.256722769831 -2948.84536378216 2031.64401821646 -917.201345565695 93.8239293527 0.39847840657971 1229000 660.140636404798 -2863.35115551003 1965.78608956541 -897.565065944618 237.277418306153 0.394135213309453 1229500 697.079389083179 -2927.06324066695 2075.78338737837 -851.279853288573 -189.915799588127 0.387346244437423 SHAKE stats (type/ave/delta/count) on step 1230000 Bond: 1 0.957214 2.0377e-06 1000 Angle: 1 104.52 0.000119771 500 1230000 700.581116348945 -3012.95685046838 2086.2109332207 -926.745917247677 55.5588930794777 0.376410461476333 1230500 715.637400934853 -2786.47090051739 2131.04597770563 -655.424922811766 -253.805440019088 0.360898104238374 1231000 728.800134493059 -2800.84944462933 2170.24235057292 -630.607094056403 107.095238407106 0.351372929177727 1231500 736.645853928456 -2785.53537193878 2193.60556331609 -591.929808622686 241.318856368605 0.347954231221351 1232000 712.321871606428 -2798.89297485459 2121.17289752553 -677.720077329053 56.3227924820382 0.346298539568454 1232500 705.832336864223 -2792.81454133607 2101.84817121652 -690.966370119549 312.128685708781 0.346059905223181 1233000 691.480435717401 -2838.77172813832 2059.11066033264 -779.661067805681 436.075245839306 0.341900592841478 1233500 714.753142207336 -2853.54976008693 2128.41280621115 -725.136953875789 257.042356259795 0.330395849129136 1234000 698.458050771158 -2740.47942285681 2079.88880646484 -660.59061639197 398.682759378049 0.326245159957429 1234500 684.324027970506 -2677.07933178302 2037.80010009094 -639.279231692082 -15.2472714099451 0.320225708138691 1235000 701.700616007065 -2569.73790601693 2089.54461203677 -480.193293980168 202.768490111423 0.314414605428289 1235500 693.735319321307 -2508.52729051009 2065.82531866104 -442.701971849056 389.306426292457 0.309549100466129 1236000 724.597357698258 -2602.84121209985 2157.72719894438 -445.114013155466 375.843957396025 0.308217382655894 1236500 704.418368374871 -2741.81844058633 2097.63761450456 -644.180826081766 69.1206269316725 0.307226256323296 1237000 712.248179919359 -2713.31307213644 2120.95345626504 -592.359615871408 376.589124784268 0.306138415642561 1237500 720.283271691584 -2616.07237605168 2144.88058749005 -471.191788561629 -100.34606053535 0.295334034978414 1238000 675.192009023233 -2646.57675951696 2010.60650704997 -635.970252466993 31.170291209241 0.285723758262324 1238500 726.377178747531 -2551.01045940509 2163.02720210678 -387.983257298309 517.964448187349 0.281650286104466 1239000 730.351107069409 -2475.16494365315 2174.86088206114 -300.304061592012 173.917564773976 0.274482373347651 1239500 729.744440779769 -2443.00910897493 2173.05433344496 -269.95477552997 546.451848093216 0.2698790828256 SHAKE stats (type/ave/delta/count) on step 1240000 Bond: 1 0.957205 2.16288e-06 1000 Angle: 1 104.52 0.000121652 500 1240000 700.68007847927 -2407.86678712456 2086.50562554603 -321.361161578525 223.417795787772 0.266481355099556 1240500 733.952460437178 -2496.23151116873 2185.58509742308 -310.646413745652 -26.8318598000324 0.265468033887382 1241000 728.576062178617 -2511.15675391175 2169.57510148311 -341.581652428632 -3.90458588533004 0.264452820937461 1241500 714.687465854988 -2441.79351542716 2128.21723324875 -313.576282178412 196.908089979906 0.259666455229451 1242000 737.808187842273 -2330.91256416939 2197.06679523124 -133.845768938148 54.3498000001675 0.256769109250777 1242500 718.794561827791 -2264.81956333679 2140.44746372784 -124.372099608942 564.880684950895 0.253695660595041 1243000 699.884228592379 -2332.02795463313 2084.13572048223 -247.892234150895 68.575819795021 0.251876720752444 1243500 688.824335319712 -2405.80005627393 2051.20124690416 -354.598809369772 -95.268290899003 0.253973817786069 1244000 710.94330986035 -2464.87540186892 2117.06777604898 -347.807625819938 -20.7228893083198 0.25787927897604 1244500 712.056994500458 -2478.70364230298 2120.38413873438 -358.319503568598 185.404679520583 0.260203244633386 1245000 683.589986942428 -2484.31566998104 2035.6142512542 -448.701418726841 218.724739112074 0.260762880333982 1245500 713.854619363143 -2479.88927603362 2125.73715861294 -354.152117420679 335.894534326702 0.262406390802306 1246000 742.715436862208 -2497.61265475958 2211.67974485052 -285.932909909057 225.392675086641 0.259220915281337 1246500 727.463783219189 -2548.74659819798 2166.26292467475 -382.483673523228 266.494187919912 0.255958856986345 1247000 710.287125746561 -2412.71152782359 2115.11377180815 -297.597756015435 101.078278611168 0.251925677048275 1247500 727.666561177344 -2385.36719332305 2166.86676280776 -218.50043051529 215.916839322015 0.247889382042595 1248000 697.620279168852 -2360.77408893014 2077.39406569109 -283.380023239053 188.233705803263 0.243749126254823 1248500 708.223068462971 -2268.50925834019 2108.96736167615 -159.54189666404 82.3508725057711 0.234740195616249 1249000 689.798229912738 -2234.48889171458 2054.1013386999 -180.387553014675 348.879595090089 0.226530283871863 1249500 699.593917149002 -2365.09268783885 2083.27122257746 -281.821465261392 105.290793034538 0.221225449840563 SHAKE stats (type/ave/delta/count) on step 1250000 Bond: 1 0.95721 1.81931e-06 1000 Angle: 1 104.52 0.000150301 500 1250000 700.394855253209 -2366.88897708065 2085.65627948355 -281.232697597097 341.067859720852 0.218472239943104 1250500 725.51083403473 -2223.14970906519 2160.44737548913 -62.7023335760605 16.876160451951 0.215395896942777 1251000 704.74917640224 -2237.04568968235 2098.62270432127 -138.42298536108 210.211103766384 0.214179511901202 1251500 709.638256938587 -2243.56688286689 2113.18155129888 -130.38533156801 -5.52593835863829 0.214641007978835 1252000 698.138011951264 -2200.49113307743 2078.93578550904 -121.555347568399 180.150762101812 0.216176451892226 1252500 683.99101379941 -2288.79718074317 2036.80844075493 -251.98873998824 172.611065790628 0.216433911577094 1253000 729.851604755234 -2305.32160931551 2173.37344946457 -131.948159850939 51.0414088103181 0.215203827181079 1253500 686.135108580149 -2349.85866481383 2043.19318888624 -306.665475927595 222.018194359269 0.21216569115566 1254000 690.520837165527 -2139.1457026502 2056.25313970626 -82.8925629439354 38.0229377639865 0.207061887119445 1254500 692.640040299562 -2249.34945101241 2062.56376476418 -186.785686248233 38.2310442061516 0.202570093596085 1255000 725.317240589812 -2144.93678623159 2159.87088726819 14.9341010365988 203.307190479137 0.196200527887517 1255500 723.568860420682 -2096.17907301566 2154.66450967801 58.4854366623431 62.5302069170241 0.190342711462101 1256000 718.166497927226 -2012.1129867205 2138.57719668019 126.464209959684 189.963410351569 0.18564132028445 1256500 705.360760115911 -1986.08231678055 2100.44389618652 114.361579405967 97.0465848504152 0.183086288023786 1257000 704.295837884615 -1884.7425739554 2097.27273962789 212.53016567249 217.289156373967 0.183016717811852 1257500 727.634620700618 -2028.23506239642 2166.77164952223 138.536587125805 403.356529496718 0.184585521867447 1258000 668.577657669698 -2102.56904442362 1990.91009818611 -111.658946237509 52.8135623726184 0.185810175810912 1258500 707.538921463056 -2099.81693726589 2106.93008873538 7.11315146948664 352.777102271346 0.188505013147759 1259000 693.689888409425 -2148.56766373353 2065.69003316324 -82.8776305702881 249.956485273228 0.194530518130436 1259500 692.719209812304 -2133.79463250804 2062.79951805414 -70.9951144539023 155.538461096153 0.19929747147322 SHAKE stats (type/ave/delta/count) on step 1260000 Bond: 1 0.957186 4.04348e-06 1000 Angle: 1 104.52 0.000266346 500 1260000 686.246363602498 -2252.536224302 2043.52448734488 -209.011736957121 318.708536877581 0.203339777161264 1260500 696.999722941419 -2162.4718292662 2075.54615521201 -86.925674054195 190.496941664927 0.210063564654527 1261000 693.632535053537 -2205.82561586096 2065.51924466306 -140.306371197893 73.4686690705771 0.219965023532886 1261500 699.418574147147 -2244.58836772577 2082.74908105951 -161.839286666256 324.806087586471 0.225124701696862 1262000 701.565189613699 -2287.36829134832 2089.14133536274 -198.226955985583 205.043982785901 0.224915668501143 1262500 696.685567429293 -2202.30986292817 2074.61065374211 -127.69920918606 116.597256790867 0.223515072270493 1263000 673.679689828969 -2202.50973239936 2006.10307873315 -196.406653666212 112.428368998853 0.222247047631589 1263500 672.534027102105 -2247.91901055696 2002.69149076597 -245.227519790983 -4.68354470604159 0.223099207436758 1264000 695.849355591209 -2133.36084965873 2072.12055767987 -61.2402919788592 174.987991547464 0.224200067813136 1264500 707.22502615038 -2329.05619064552 2105.995362095 -223.060828550515 88.4777825610106 0.226010564903165 1265000 702.583260450012 -2250.24488505379 2092.17297646745 -158.07190858634 240.154840439625 0.226651645607832 1265500 693.877009585578 -2190.47395975055 2066.247248073 -124.226711677553 -83.0156202690012 0.22069814044313 1266000 699.675284543443 -2201.47893230856 2083.5135207838 -117.965411524764 163.368212904176 0.213076230700294 1266500 680.968521149002 -2234.7287024349 2027.80797376301 -206.920728671892 124.84265922747 0.207533537168857 1267000 703.390110100275 -2140.19276352982 2094.57563694825 -45.6171265815715 79.0088409001173 0.205984269159885 1267500 678.312015168764 -2193.9531220084 2019.89735257895 -174.055769429449 28.073286642013 0.204269799312871 1268000 699.875933395408 -2188.6185604555 2084.11101880215 -104.507541653354 223.687186287995 0.203999587510298 1268500 680.831812081381 -2126.51766081787 2027.40087750408 -99.1167833137949 316.457299702899 0.199664397758014 1269000 696.196887807163 -2023.97863212276 2073.15544927436 49.1768171516019 98.5452447060281 0.191241616035485 1269500 711.400289794031 -2117.69316832144 2118.42858425757 0.735415936125719 -15.8982984005795 0.182985437534399 SHAKE stats (type/ave/delta/count) on step 1270000 Bond: 1 0.957211 1.36539e-06 1000 Angle: 1 104.52 0.00010798 500 1270000 696.710737971484 -1929.44093806361 2074.68560731863 145.244669255013 118.461564503266 0.178923351454132 1270500 692.433391080421 -1955.97420409726 2061.94839867701 105.974194579755 211.530299099575 0.177162302786078 1271000 679.128092820488 -2063.46751477647 2022.32749247233 -41.1400223041458 78.3383734713996 0.176728858404011 1271500 679.689496378397 -2027.30778503744 2023.99925640248 -3.30852863495852 216.055845096675 0.178845497074774 1272000 704.358287408857 -2093.32970347103 2097.4587036472 4.12900017616494 185.483180854209 0.180278290568361 1272500 674.915168666552 -2028.85219282364 2009.78212374104 -19.0700690825936 296.294520307165 0.181071481714926 1273000 728.97806380541 -2085.8712204706 2170.77219368189 84.9009732112904 368.755003274736 0.179027643900898 1273500 718.08898375676 -1998.38223154673 2138.34637271686 139.964141170134 74.1490362626533 0.174233145391065 1274000 698.816607639774 -2093.97308393014 2080.95652759239 -13.0165563377545 185.8742023772 0.169731576670898 1274500 695.700955431148 -2117.91869020169 2071.67864734402 -46.2400428576643 41.8102685069638 0.164663573188369 1275000 707.812299879024 -1957.41221622535 2107.74416297602 150.331946750668 173.702540355079 0.159614535842109 1275500 707.113725857794 -1934.41456734772 2105.66392882933 171.249361481611 136.066164245821 0.15541245308875 1276000 713.936635834373 -1870.07321257811 2125.98138965913 255.908177081023 191.114342643526 0.153050309973869 1276500 699.596869472369 -1726.932132077 2083.2800140923 356.347882015307 139.56030219113 0.150619169318624 1277000 713.578832774731 -1896.70990010655 2124.91591324599 228.206013139435 270.459614619899 0.148987965418081 1277500 675.772902967361 -1825.71969620532 2012.3363100221 186.616613816781 95.2443956986082 0.146768964450589 1278000 716.378304128877 -1819.31452728438 2133.25226090076 313.937733616387 135.665448161362 0.144670986994501 1278500 698.981586251279 -1699.89163195417 2081.44780572569 381.556173771517 221.029116287677 0.142246892867758 1279000 720.420756717987 -1646.37296700892 2145.28999442173 498.917027412811 277.231893935333 0.137662884582605 1279500 667.595891900826 -1665.76051648241 1987.98656737278 322.226050890373 69.7130677529471 0.131133963441624 SHAKE stats (type/ave/delta/count) on step 1280000 Bond: 1 0.957207 1.21052e-06 1000 Angle: 1 104.52 9.75484e-05 500 1280000 703.28614407498 -1769.16706913133 2094.26604387816 325.098974746837 58.6281476378155 0.128805143534921 1280500 730.458912628184 -1672.14581614803 2175.18190860629 503.036092458263 114.285719047928 0.127672011808528 1281000 723.635037881647 -1665.98736476962 2154.86157485629 488.874210086672 198.600208942475 0.127817902180741 1281500 682.211640093304 -1716.45894890618 2031.50976970409 315.050820797903 57.6204873041549 0.129208512769909 1282000 720.545230566594 -1670.08938352813 2145.66065628772 475.571272759587 202.797376194155 0.132246607599798 1282500 732.140856078386 -1635.57028469983 2180.19044899224 544.62016429241 108.28888713108 0.133947980501866 1283000 730.978296262567 -1559.58267890055 2176.72854437951 617.145865478955 197.089201205001 0.135439159380699 1283500 703.264587590356 -1774.34323499473 2094.20185234794 319.858617353207 165.521494584265 0.136779634738561 1284000 712.450997564786 -1743.9051796491 2121.55741257997 377.652232930862 128.852794158378 0.139352367940341 1284500 690.971209587561 -1874.83335283968 2057.59427187346 182.760919033783 95.4036396384153 0.1458088553156 1285000 674.496259569503 -1817.89056407072 2008.53468398297 190.644119912247 144.990462326312 0.152649925505979 1285500 707.293545410332 -1883.9925764787 2106.19940075079 222.206824272087 171.707547994062 0.156436326182245 1286000 704.690805308688 -1864.23953446461 2098.44888517212 234.209350707509 95.5706535685662 0.159010206562118 1286500 715.090473978559 -1834.7132419738 2129.41732262306 294.70408064926 98.8511173641554 0.161529001359399 1287000 693.832753841054 -1962.39365753088 2066.11546202292 103.721804492046 240.362591570069 0.163563312145806 1287500 669.04866248645 -1925.28567831896 1992.31267010159 67.026991782627 286.903129234136 0.165160813209262 1288000 711.221452436083 -2007.67299143099 2117.89603714388 110.223045712885 162.610635214424 0.166342549242471 1288500 708.418906580193 -1918.07850831141 2109.55053414791 191.472025836497 176.284307345661 0.16785248433363 1289000 733.565140879426 -1946.1086688465 2184.4317259188 238.323057072297 65.7596126783836 0.172671050400573 1289500 736.686340101085 -2086.03511770622 2193.72612422476 107.691006518543 126.266685810881 0.17973429492872 SHAKE stats (type/ave/delta/count) on step 1290000 Bond: 1 0.957189 2.046e-06 1000 Angle: 1 104.52 0.000188851 500 1290000 682.491838348221 -2055.10490798981 2032.34415226056 -22.7607557292552 169.950999928632 0.184025392767797 1290500 711.917059199278 -1973.72888020548 2119.96743530282 146.238555097349 245.734556559805 0.187233284023493 1291000 672.544177544554 -2108.95474118365 2002.7217170503 -106.233024133349 134.853563217999 0.18933636447086 1291500 674.185518338872 -2143.83284839291 2007.60934966034 -136.223498732574 111.302802522662 0.190546537082513 1292000 691.117799994332 -2155.48382175907 2058.03079307304 -97.4530286860272 124.510771038792 0.191516146097156 1292500 710.72693625091 -2084.77630301008 2116.42345238804 31.6471493779623 37.3737320614188 0.193781678441525 1293000 732.416416411981 -2103.85228113825 2181.01102061099 77.1587394727421 228.477786711324 0.200371730998103 1293500 683.223379091196 -2223.44101182635 2034.52255567521 -188.918456151142 51.4290069487765 0.208996363138842 1294000 690.537142333493 -2304.43717305218 2056.30169371219 -248.135479339991 244.920061406456 0.216837234115537 1294500 686.322992428398 -2354.05231559783 2043.75267490327 -310.299640694563 218.27721822705 0.221596989186989 1295000 690.633592245315 -2364.2968854677 2056.5889050798 -307.707980387898 36.8363762692857 0.225018195912304 1295500 675.048890638403 -2342.81227792198 2010.18032493885 -332.631952983132 248.567805426704 0.229303861013844 1296000 697.553224075846 -2395.85543529905 2077.19438707445 -318.661048224605 72.8774047771104 0.234654165719947 1296500 700.300250485103 -2424.31329865852 2085.37456263885 -338.938736019671 118.295548808541 0.23756017848343 1297000 713.205097396021 -2508.44139686994 2123.80299310726 -384.638403762687 225.93637918568 0.239756032228819 1297500 700.762493994321 -2476.09513378976 2086.75104487658 -389.344088913182 258.854449121191 0.240400011736902 1298000 687.717436290627 -2479.93837449096 2047.90509060968 -432.033283881284 63.9327317556463 0.241180208626979 1298500 721.250897833867 -2413.21039579689 2147.76201290988 -265.448382887009 220.756291653236 0.24110702001281 1299000 706.444961381957 -2415.97602501968 2103.67246241854 -312.303562601138 417.340494489202 0.241571667447002 1299500 734.462087801982 -2501.41350890353 2187.10268069147 -314.31082821206 266.937756187029 0.237613779411191 SHAKE stats (type/ave/delta/count) on step 1300000 Bond: 1 0.957218 3.23892e-06 1000 Angle: 1 104.52 0.000269757 500 1300000 713.345926410524 -2372.39290873735 2124.22235786448 -248.170550872875 106.55776387492 0.230069832654085 1300500 686.041722231907 -2407.27380025552 2042.91510028783 -364.358699967691 84.1112631859505 0.223201693749869 1301000 712.851850595759 -2321.27663827305 2122.75108445652 -198.525553816527 107.983101035117 0.218152384500963 1301500 720.160587087903 -2372.07219992113 2144.51525368991 -227.556946231216 94.808549336061 0.212773750949205 1302000 707.241412519223 -2238.16162848802 2106.04415790328 -132.117470584741 119.638569437395 0.208957942413587 1302500 700.38910871636 -2358.92984312413 2085.63916727809 -273.290675846031 111.136370961529 0.207942505638679 1303000 684.110974350051 -2323.50060987969 2037.16566279027 -286.334947089422 211.164474516558 0.204548919615641 1303500 739.096534480096 -2389.61977343755 2200.90327152054 -188.716501917011 89.7136489419483 0.200507036924309 1304000 673.66947972531 -2262.14032615651 2006.07267478793 -256.067651368583 79.4526889067223 0.197340499643766 1304500 708.223539696028 -2112.34412861335 2108.96876492772 -3.37536368563087 231.952464405992 0.195318809403383 1305000 697.165217161199 -2124.9605655142 2076.03896873871 -48.9215967754917 163.002171757958 0.188180009009837 1305500 676.837211438387 -2031.05206449366 2015.50563890745 -15.546425586205 184.991819127598 0.181003349414133 1306000 667.148075117603 -2061.2170104883 1986.65304546156 -74.5639650267478 135.549579263032 0.176067439981166 1306500 716.971298113761 -2043.76642272874 2135.01809572807 91.2516729993281 227.614505423116 0.17450909149392 1307000 700.826464313182 -2013.41351378386 2086.94153756257 73.5280237787083 210.430545469404 0.172639849834149 1307500 695.423256360258 -2079.29458436535 2070.85170693082 -8.44287743452924 8.39630526046526 0.171035608238352 1308000 693.543410906394 -1968.249378994 2065.25384817172 97.0044691777198 243.318024955146 0.167251642936505 1308500 712.414783280966 -1900.49465325634 2121.4495726267 220.954919370361 124.857164254658 0.160771171869132 1309000 707.466386855603 -1903.07331082664 2106.71409306039 203.640782233757 96.2035907622415 0.151624835753803 1309500 707.742316527129 -1889.40993325313 2107.53576450443 218.1258312513 175.014864054655 0.148126886983701 SHAKE stats (type/ave/delta/count) on step 1310000 Bond: 1 0.957202 1.3789e-06 1000 Angle: 1 104.52 0.00010126 500 1310000 702.837382417065 -1920.61775691259 2092.92970829146 172.311951378863 160.524529471184 0.146725478202274 1310500 691.327770745921 -1908.73670744474 2058.65605011665 149.919342671915 180.147331684239 0.146040180212237 1311000 691.240258565247 -1818.97239278778 2058.39545378619 239.423060998412 262.757251638051 0.144575043066457 1311500 700.305543350707 -1801.92461917701 2085.39032388881 283.465704711801 118.184425096878 0.14195999190808 1312000 706.607910952396 -1739.33569442223 2104.15769841403 364.822003991804 251.344543950097 0.137491020285015 1312500 711.996671122487 -1750.57031093503 2120.20450601561 369.634195080577 141.657208691133 0.132114115050956 1313000 736.005154335387 -1736.20386465778 2191.69766933383 455.493804676048 123.07347134255 0.128733453907146 1313500 689.828612544655 -1747.08326687739 2054.19181298961 307.108546112225 211.148837816356 0.127533717673186 1314000 694.809281126771 -1755.71843039837 2069.02339352794 313.304963129571 44.893803364348 0.126812880571534 1314500 715.821105260767 -1700.44024546968 2131.59301781884 431.152772349157 298.229205305705 0.126384057511739 1315000 747.050089488046 -1713.94456634457 2224.58760018477 510.6430338402 150.06790565652 0.126603929968198 1315500 693.763372298932 -1747.50362816078 2065.90885563808 318.405227477295 213.735149268954 0.12640969607932 1316000 718.214999684509 -1761.68644890434 2138.72162663121 377.035177726873 82.0935919815998 0.125376159703059 1316500 700.064151212677 -1708.55037660679 2084.67149932189 376.121122715096 185.320626549204 0.123912256113775 1317000 710.306516644741 -1693.23662952711 2115.17151459174 421.934885064628 69.981005943315 0.121909603271587 1317500 691.771284399896 -1744.14576807206 2059.97675804378 315.830989971721 79.6100730267074 0.120434913987836 1318000 712.929667412709 -1709.31604820474 2122.98280964939 413.666761444655 163.664273344537 0.120756774944533 1318500 714.50676369211 -1739.12020629287 2127.67913306441 388.558926771537 138.206160633022 0.121353132384717 1319000 697.98320720065 -1718.85751043379 2078.47480339617 359.617292962379 109.546804240211 0.124039254921772 1319500 697.853091923225 -1770.0455266989 2078.08734231849 308.041815619593 179.209268127042 0.128465698381356 SHAKE stats (type/ave/delta/count) on step 1320000 Bond: 1 0.957176 2.08932e-06 1000 Angle: 1 104.52 0.000172018 500 1320000 697.406095023992 -1795.32769330467 2076.75626188179 281.428568577126 169.261953253322 0.133624865362859 1320500 701.09176082217 -1746.03373068463 2087.73154526429 341.697814579664 197.053904456098 0.137563616008489 1321000 707.6216859535 -1815.34704165915 2107.17654725505 291.829505595897 311.747770231274 0.139384593957312 1321500 722.817729077265 -1825.5172160506 2152.42776880054 326.91055274994 191.51298652944 0.140259551216087 1322000 731.984483200806 -1916.16396894886 2179.72479726505 263.560828316192 106.570460437644 0.140767041662359 1322500 730.42124256365 -1838.11818667866 2175.06973358665 336.95154690799 248.335902441067 0.139912583242608 1323000 750.97552765775 -1809.79253302131 2236.27688474613 426.484351724815 156.513591975234 0.138506315922521 1323500 709.343914978315 -1871.36618969672 2112.30505120303 240.938861506316 181.918812508791 0.137198292812547 1324000 724.468051602729 -1936.65429951209 2157.34214747221 220.68784796012 139.802151001924 0.13525295429833 1324500 693.013946262634 -1809.23135342498 2063.67719287401 254.445839449033 189.031400760995 0.132836072730242 1325000 693.062273579 -1886.95505211884 2063.82110336977 176.866051250937 205.841079890522 0.129611972885848 1325500 725.704859766774 -1750.05484814534 2161.02515098731 410.970302841977 149.731735053081 0.126042417303207 1326000 712.92216443449 -1730.8048101085 2122.96046706147 392.155656952966 123.261679316362 0.123552530647714 1326500 699.094639497927 -1687.1294394972 2081.78445898923 394.655019492031 129.709191155785 0.121249073665454 1327000 677.897447015977 -1659.58828260752 2018.66283941163 359.074556804115 107.035688552232 0.118837125466285 1327500 668.68711184839 -1722.99537470092 1991.23603403985 268.24065933893 112.911827565296 0.114729997937864 1328000 721.599172545189 -1595.4357273063 2148.79911552879 553.363388222489 158.583372284363 0.108124373712139 1328500 692.498530151705 -1567.21929539954 2062.14237170814 494.923076308603 122.20642972108 0.104656942409402 1329000 694.398347277786 -1622.91663704091 2067.79970269675 444.883065655839 49.9611989357304 0.103338338504647 1329500 683.729941953367 -1588.93158696671 2036.03101337805 447.099426411339 174.009683706697 0.103388245704989 SHAKE stats (type/ave/delta/count) on step 1330000 Bond: 1 0.957182 1.26314e-06 1000 Angle: 1 104.52 7.80406e-05 500 1330000 674.757041324545 -1583.97798295679 2009.31124751838 425.333264561588 90.3583883169992 0.105051427202658 1330500 757.495504290431 -1607.12685590624 2255.69226180672 648.565405900472 184.0613518375 0.108928589719116 1331000 662.565239337021 -1595.42982079821 1973.00614307225 377.576322274043 205.90257487625 0.110900608321955 1331500 677.886264522558 -1591.10068371391 2018.62953985575 427.528856141847 120.774076294387 0.112378610305629 1332000 698.198508501455 -1729.7877755213 2079.11593390511 349.328158383813 58.52381961028 0.114665581085333 1332500 680.580044829638 -1663.52108359222 2026.65115762018 363.130074027958 156.947178127405 0.11709128236379 1333000 684.935702620791 -1728.51424597073 2039.62156274989 311.107316779162 124.905435236704 0.12009194894589 1333500 688.824095898938 -1641.831043723 2051.20053394998 409.369490226984 64.9759366921803 0.122756194234642 1334000 708.358105147553 -1692.67372693237 2109.36947786396 416.695750931588 139.395215142804 0.124808687401444 1334500 689.625196277645 -1745.62803776164 2053.58607408183 307.958036320186 179.186770893116 0.126185198595064 1335000 680.490033020561 -1749.32135213078 2026.38311782317 277.06176569239 221.335888692586 0.127366248463285 1335500 685.653509417736 -1689.95394052943 2041.75906881847 351.80512828904 190.878028092959 0.127482112085428 1336000 683.880900304884 -1703.55910923456 2036.48054157122 332.921432336659 191.847107299043 0.127218632383044 1336500 724.933881717945 -1628.96767754712 2158.72931001015 529.761632463034 205.969608225338 0.128328913837584 1337000 727.967063089297 -1650.93743171694 2167.76160618784 516.824174470893 259.360814483356 0.132638845341771 1337500 694.580377220985 -1837.27420341576 2068.34175678415 231.067553368395 203.977040011522 0.13956070715677 1338000 716.061525686779 -1883.68784963806 2132.3089487933 248.621099155238 263.618981450579 0.14423630851872 1338500 709.851977649058 -1849.80109775698 2113.8179750797 264.016877322718 201.26925544799 0.146931805200968 1339000 704.304237653429 -1865.59378048648 2097.29775270508 231.703972218595 172.584545375156 0.147263115693144 1339500 761.737044069258 -1840.31406198303 2268.32284298252 428.008780999487 202.937564743545 0.146362230941303 SHAKE stats (type/ave/delta/count) on step 1340000 Bond: 1 0.957213 1.61489e-06 1000 Angle: 1 104.52 9.0245e-05 500 1340000 699.325230072555 -2033.30324837034 2082.47111834481 49.1678699744721 161.043022020943 0.143623272744093 1340500 690.349459567591 -1949.77575768884 2055.74280648405 105.967048795213 131.848650728072 0.141143482988517 1341000 704.678232364116 -1968.71966030061 2098.41144509015 129.691784789537 170.877101405387 0.139084408949485 1341500 711.022214472052 -2015.41732235684 2117.30274050888 101.885418152041 214.109576587716 0.136868633623782 1342000 714.689657346707 -1868.53152832793 2128.22375913687 259.692230808935 165.097487231406 0.131310216885102 1342500 698.17881262693 -1813.35412396897 2079.05728295404 265.703158985078 150.72295009815 0.123915367511794 1343000 688.134528456105 -1748.84220618302 2049.1471198558 300.304913672775 170.082076039577 0.119898376456655 1343500 682.964808361435 -1798.90547012843 2033.75257619553 234.847106067104 143.036881638205 0.118247772836286 1344000 701.309047636278 -1765.27355890226 2088.3785882928 323.105029390541 112.605951033923 0.119572883678088 1344500 683.530812631341 -1794.83289423074 2035.43804026039 240.605146029651 111.865904707133 0.122609407905742 1345000 732.751828508614 -1847.03274818075 2182.00982055978 334.977072379023 245.288665093005 0.126465606302539 1345500 710.831404956793 -1751.08916040045 2116.73454235508 365.645381954628 196.614441382145 0.129044132321054 1346000 702.555437391235 -1726.64526740914 2092.09012414948 365.444856740339 110.264162131633 0.130574813953887 1346500 737.49621724801 -1770.53292750292 2196.13780007364 425.60487257072 299.095033733384 0.13115354504657 1347000 731.411206633968 -1719.33252318216 2178.01767754174 458.685154359582 107.904917062256 0.131232691506626 1347500 674.368775079633 -1729.33218567257 2008.1550569414 278.822871268821 145.067388739162 0.131374898778527 1348000 698.053254159008 -1574.31967201526 2078.68339127694 504.363719261679 172.486166921997 0.131783965034964 1348500 679.101652722587 -1685.45455881732 2022.24875837569 336.79419955837 185.842207641486 0.13291085964747 1349000 695.442231903425 -1757.281946979 2070.90821285811 313.626265879103 172.921664678919 0.135674459929568 1349500 714.788714813076 -1877.28536342557 2128.51873535666 251.233371931086 111.534535998408 0.13956266881313 SHAKE stats (type/ave/delta/count) on step 1350000 Bond: 1 0.957182 2.13022e-06 1000 Angle: 1 104.52 0.000188372 500 1350000 719.379816497382 -1877.0326665552 2142.19025219577 265.157585640572 99.648615511304 0.143500572568034 1350500 694.206455373261 -1959.8656523386 2067.22828137254 107.36262903394 39.7957002623138 0.147605020656188 1351000 728.199055181666 -1938.14401026026 2168.45243902393 230.308428763664 198.2345754586 0.151899160920267 1351500 705.506477760456 -1856.0927684323 2100.87781844922 244.785050016925 193.802562664843 0.154001169455584 1352000 720.465995438771 -1912.88559585217 2145.42470760725 232.53911175508 100.0799264554 0.155299051914909 1352500 687.470260547807 -1918.76825152949 2047.1690434553 128.400791925817 22.2279948613912 0.156334182855012 1353000 721.464610404129 -1931.74893280616 2148.39841245055 216.649479644394 280.392508044947 0.15662261520002 1353500 702.704981021373 -1881.5118040704 2092.53543954395 211.023635473549 116.829135075209 0.15613568371637 1354000 730.977934023924 -1891.88390142615 2176.72746569468 284.843564268537 123.713973762769 0.157273681025959 1354500 690.627489224749 -1984.09360404359 2056.57073132671 72.4771272831176 107.051657935961 0.159926931684199 1355000 718.220303097278 -2043.17305885787 2138.73741928882 95.5643604309525 237.194517078473 0.162103833793659 1355500 725.681642995621 -2054.74072209304 2160.95601540732 106.215293314277 245.968547257117 0.164377807029872 1356000 741.895979009928 -2067.44645446003 2209.23953929709 141.793084837067 242.46774317431 0.165130475938223 1356500 711.127950957751 -1937.61557850334 2117.61760570772 180.002027204378 209.285488577848 0.163136966026897 1357000 737.134658337794 -1980.78884118813 2195.06113937884 214.272298190708 212.93253954205 0.160019313507151 1357500 700.820066607547 -2028.14422642172 2086.92248628766 58.778259865941 221.23187363595 0.156279079008954 1358000 720.692075621677 -2003.32061273738 2146.09793578649 142.777323049108 183.577682134815 0.151534423114211 1358500 707.955945459441 -2058.18800590478 2108.17191498557 49.9839090807936 289.212922499947 0.14810702900988 1359000 684.946312170553 -1991.80466541055 2039.65315617739 47.8484907668449 208.801292945764 0.145739913563147 1359500 714.777809905792 -1979.28091832485 2128.48626240489 149.205344080035 160.732002879097 0.144306011121294 SHAKE stats (type/ave/delta/count) on step 1360000 Bond: 1 0.957199 1.61963e-06 1000 Angle: 1 104.52 8.99125e-05 500 1360000 690.037447308892 -1867.89685282106 2054.81368725688 186.916834435815 89.0656738328399 0.144333095492674 1360500 700.80387808651 -1893.55707192291 2086.87427963636 193.317207713449 93.8763838395209 0.144548916990085 1361000 689.673347495744 -1910.64292366906 2053.72946018702 143.086536517964 232.151749489242 0.144796546894561 1361500 720.854086283438 -1954.13368186661 2146.58037587226 192.446694005652 165.070103232981 0.146136215631472 1362000 697.023822138041 -1928.29670338413 2075.61791850437 147.32121512024 108.798233616121 0.148914029715469 1362500 699.373713960066 -2121.9874727731 2082.61549508271 -39.3719776903895 292.792294064825 0.157126071203886 1363000 706.05485880035 -2018.30801298669 2102.51080354445 84.2027905577629 274.891202732094 0.163043263579643 1363500 751.259703092323 -2130.88813296683 2237.12311066447 106.234977697644 190.788774271972 0.166225521088024 1364000 720.386992071504 -2160.53108431878 2145.18944907015 -15.3416352486233 153.870695940859 0.166970610230904 1364500 689.130715604213 -1988.30558018709 2052.11359507389 63.8080148868003 238.23344768345 0.168403108834844 1365000 704.339100383346 -2070.38368288287 2097.40156796161 27.0178850787343 220.16486898096 0.171685134465288 1365500 664.363186666381 -2131.09964678855 1978.36012320151 -152.739523587041 42.0477077418667 0.17433313492225 1366000 711.473474912482 -2196.65190310239 2118.64651704322 -78.0053860591652 269.757430812801 0.176282801976983 1366500 702.470426864081 -2172.0572073656 2091.83697731602 -80.2202300495833 162.297166506316 0.175333255151499 1367000 684.631507350298 -2114.38843715284 2038.71572117876 -75.6727159740801 138.219532755926 0.173363078085901 1367500 700.925858314787 -2067.88110356472 2087.23751592682 19.3564123621063 204.632095185947 0.169449939933926 1368000 696.897710968151 -2024.66481863259 2075.24238097518 50.5775623425934 44.1475671399257 0.164193903862336 1368500 696.152625439418 -2054.67769226954 2073.02364350146 18.3459512319241 95.1649046838869 0.160136970693321 1369000 674.135004921288 -2037.35243470374 2007.45892932845 -29.8935053752914 88.9483891515835 0.156398021354967 1369500 709.585893119983 -1975.42592537112 2113.02562078872 137.5996954176 99.0988441863542 0.156343075890741 SHAKE stats (type/ave/delta/count) on step 1370000 Bond: 1 0.957195 1.40878e-06 1000 Angle: 1 104.52 0.000108721 500 1370000 729.5068502057 -2010.74281364335 2172.34682928636 161.604015643005 190.316179902327 0.157806477280169 1370500 717.612181410856 -1977.61857238888 2136.92653674955 159.307964360666 79.7406524967426 0.160488079209029 1371000 679.544273979395 -2109.46099600502 2023.56680889644 -85.8941871085867 197.487996065283 0.166020041367011 1371500 694.602797387922 -2059.50217133053 2068.40852021282 8.90634888229397 287.328596220783 0.172235184548783 1372000 698.70703378965 -2101.85780432246 2080.63023537755 -21.2275689449029 288.394910660432 0.177695508832971 1372500 708.232456732211 -2105.12775031435 2108.9953183388 3.86756802445188 59.617871072552 0.179945688163241 1373000 690.523590811361 -2124.27108300172 2056.26133959334 -68.009743408385 169.229966750118 0.180264748985601 1373500 698.203639609414 -2202.47979556265 2079.13121346842 -123.348582094225 121.164900761851 0.179787879539772 1374000 694.689407371044 -2196.18435797204 2068.66642995303 -127.517928019006 265.683443707175 0.179591356888754 1374500 719.894616908605 -2071.6593976079 2143.72323991305 72.0638423051446 156.995438861308 0.177486770225443 1375000 701.675077526347 -1888.933402601 2089.46856280214 200.535160201143 303.358802568535 0.172507745598827 1375500 693.399833626501 -2076.78011381573 2064.82629954946 -11.9538142662714 80.5353864657924 0.168085119929665 1376000 713.038697870967 -1946.49376422657 2123.30748373604 176.813719509467 254.044480659415 0.164447909789841 1376500 725.870846479353 -2003.83686697583 2161.51943107347 157.682564097647 176.973827099031 0.162754186584732 1377000 737.0575372979 -2017.17287862767 2194.83148609122 177.658607463551 200.044887428104 0.16201665232344 1377500 698.656310607377 -1877.25180653232 2080.47919040224 203.227383869913 55.976291845888 0.161824507041597 1378000 688.528771503562 -1955.66487789639 2050.32110833016 94.6562304337713 248.730317943215 0.163806095955124 1378500 705.468722759902 -1962.02634417544 2100.76539050461 138.739046329171 128.478275588668 0.164704866752047 1379000 704.411664986718 -2027.15793333748 2097.61765295931 70.4597196218356 63.5696099462131 0.16614235742142 1379500 697.964005254371 -2095.19384401607 2078.41762327908 -16.7762207369856 118.796921798857 0.168240350356464 SHAKE stats (type/ave/delta/count) on step 1380000 Bond: 1 0.957172 2.2661e-06 1000 Angle: 1 104.52 0.000186595 500 1380000 706.582947561652 -2079.47011559592 2104.08336169914 24.6132461032244 31.7083906622124 0.173614585297058 1380500 704.40215717232 -2095.97441572115 2097.58934031159 1.61492459044257 151.644591905207 0.180645511758765 1381000 686.12412477747 -2130.87145884281 2043.16048099745 -87.71097784536 238.367075882109 0.185590603790604 1381500 716.44200224102 -2051.82658014221 2133.44194300163 81.6153628594229 324.586530433956 0.187912004671121 1382000 735.177628516404 -2039.93351864156 2189.23343875325 149.299920111685 146.248386294879 0.187351309611047 1382500 669.619253731874 -2075.82382094238 1994.01179339627 -81.8120275461085 294.853541079552 0.187973167703627 1383000 721.27884641749 -2068.23733889178 2147.84523901941 79.6079001276235 218.688304885172 0.19015505797862 1383500 719.119751446294 -2207.03323798221 2141.41582288235 -65.6174150998631 78.902304263891 0.195975697895364 1384000 703.405335274995 -2323.17874389021 2094.62097491871 -228.557768971499 152.212308039998 0.207705146889905 1384500 664.734039834512 -2234.85875240972 1979.4644606093 -255.394291800425 163.788545382939 0.213326225217272 1385000 710.217664869703 -2276.98473103413 2114.90692917801 -162.077801856116 282.717057563655 0.217523446943927 1385500 720.692013413507 -2250.19376578304 2146.09775054118 -104.096015241863 16.2198338750541 0.219520981994578 1386000 721.071073081906 -2295.84033755993 2147.22652550542 -148.613812054507 330.912680672853 0.221870547160187 1386500 724.891823556468 -2285.68905112588 2158.60406798713 -127.084983138749 366.788146842939 0.224302809318046 1387000 691.130919310832 -2417.60144827732 2058.06986015732 -359.531588120006 130.86691528102 0.228830438561133 1387500 696.778425708321 -2370.02168976168 2074.88716984057 -295.134519921119 324.006553741374 0.235000894669111 1388000 677.630549410772 -2511.80861762363 2017.86806391878 -493.940553704854 75.9894412038116 0.242683382760967 1388500 712.000823070194 -2552.70009648089 2120.21686980689 -432.483226674001 196.563693258022 0.256415760755775 1389000 723.593840430109 -2596.31265379382 2154.73889588049 -441.573757913328 180.943199163157 0.267499569234178 1389500 699.911631619591 -2530.43088303394 2084.21732201793 -446.213561016012 163.851652785012 0.271011369148288 SHAKE stats (type/ave/delta/count) on step 1390000 Bond: 1 0.957193 1.59777e-06 1000 Angle: 1 104.52 0.000166021 500 1390000 674.146844783742 -2583.52331393064 2007.49418641706 -576.029127513577 219.503730995376 0.273928881439037 1390500 662.074375281554 -2503.65724473774 1971.54443373504 -532.112811002701 58.7426191007602 0.275754276127301 1391000 701.729882148922 -2593.009609226 2089.63176160973 -503.377847616272 379.872894304947 0.278895597895265 1391500 718.396099817117 -2582.25088121954 2139.26091190145 -442.989969318088 360.424415608752 0.279468505794604 1392000 697.929511384517 -2549.7490140529 2078.31490642483 -471.434107628065 86.8426969473509 0.27858862638126 1392500 734.387099104981 -2505.30172814806 2186.87937715687 -318.422350991187 50.0570412443083 0.277231206277533 1393000 724.613144962406 -2511.98976515741 2157.77421072118 -354.215554436225 34.3149711724449 0.282850846733809 1393500 717.439967881035 -2497.85316897593 2136.41371426494 -361.439454710991 -98.3293405327809 0.29351913911129 1394000 719.435648484117 -2652.19189120588 2142.35651031839 -509.83538088749 298.764231454496 0.306190261637989 1394500 710.787541877168 -2660.92268649701 2116.60392559402 -544.318760902996 38.6906680612217 0.312443717380654 1395000 701.966784643977 -2688.63194641293 2090.33721678652 -598.294729626408 39.7467262303229 0.31292069669728 1395500 681.221865201866 -2712.72185985959 2028.5623890914 -684.159470768199 27.5783590564877 0.317573248296266 1396000 675.400566092618 -2738.43633774201 2011.22755438938 -727.208783352628 -219.112351929458 0.32419761988532 1396500 660.036523361537 -2785.48086103188 1965.47605870093 -820.004802330953 -9.72143308287245 0.335866418602511 1397000 711.630881819118 -2703.58802144512 2119.11524793237 -584.472773512744 131.277877863711 0.344112065192348 1397500 717.450208283068 -2820.7414993659 2136.44420843354 -684.297290932358 111.093386979588 0.347579020043516 1398000 701.056092750217 -2800.70303519091 2087.62533183669 -713.077703354219 175.973082982295 0.348890618627325 1398500 705.072020095941 -2772.36943181964 2099.58407771231 -672.78535410733 391.99044828471 0.35020220282613 1399000 713.041647364052 -2714.226039046 2123.31626682279 -590.909772223208 349.489768693199 0.356273304924598 1399500 705.887392011607 -2765.78426117947 2102.01211604421 -663.77214513526 583.372354749954 0.366408709565353 SHAKE stats (type/ave/delta/count) on step 1400000 Bond: 1 0.957204 1.47784e-06 1000 Angle: 1 104.52 0.000126623 500 1400000 721.521348997917 -2793.10490560254 2148.56737029417 -644.537535308378 141.5807982411 0.370265837303672 1400500 675.105108374711 -2870.91090591774 2010.34773175783 -860.563174159907 -120.486684725532 0.368677088655281 1401000 697.107875551398 -2871.52354207925 2075.86821521638 -795.655326862865 -43.8423161502159 0.375043472225927 1401500 727.391811805149 -2972.06735377306 2166.04860609358 -806.018747679482 44.282032443067 0.394513281075116 1402000 710.057251501187 -2970.47098078032 2114.42924555877 -856.04173522155 24.2829196829618 0.411581558743264 1402500 718.831682057351 -2951.55025448333 2140.55800143282 -810.992253050508 261.045088140382 0.41975422267308 1403000 741.48829861271 -2926.16362149536 2208.02553668971 -718.138084805656 445.075953145446 0.415127153513337 1403500 688.313780408873 -3000.18641724021 2049.68090156206 -950.505515678149 110.20692451468 0.411234039942586 1404000 721.901407638849 -3004.96640721483 2149.69912002803 -855.2672871868 71.3346839081992 0.409099616299778 1404500 721.327935718681 -2990.94143458867 2147.99141857586 -842.950016012808 432.708922205962 0.402026307249006 1405000 735.388608974654 -2913.18550217081 2189.86170253088 -723.32379963993 -167.614250746808 0.380615470679226 1405500 714.056906572969 -2834.59211078034 2126.33953538123 -708.252575399104 296.460738245061 0.361675206545355 1406000 713.198723740134 -2870.00475781297 2123.78401344839 -746.22074436458 20.4902184741673 0.353408501179007 1406500 716.194010303425 -2864.38550658231 2132.70346535859 -731.682041223717 -262.60500967409 0.344337026827653 1407000 680.934865210683 -2747.1776752049 2027.70775212578 -719.469923079114 -39.0311562679713 0.341943462995644 1407500 686.307299704915 -2820.6881781902 2043.70594465242 -776.982233537782 185.945174932405 0.3433257594493 1408000 659.87413270394 -2795.04921887592 1964.99248705244 -830.056731823484 39.5424354900227 0.345056649229045 1408500 702.536334075296 -2710.24904326128 2092.0332377367 -618.215805524585 315.624717902578 0.343888952633321 1409000 719.828760172462 -2878.45439083987 2143.52712979851 -734.927261041356 -12.4414394178024 0.340197501506237 1409500 728.180589924716 -2711.46013446248 2168.39745264186 -543.062681820623 248.169578827705 0.332028545761867 SHAKE stats (type/ave/delta/count) on step 1410000 Bond: 1 0.957216 1.52067e-06 1000 Angle: 1 104.52 0.000106362 500 1410000 703.842963384146 -2789.51531638543 2095.92415669837 -693.591159687058 528.0859286957 0.321895216421168 1410500 713.494722558132 -2617.16626775833 2124.66544738362 -492.50082037471 53.047291550698 0.313689304843738 1411000 707.712428338377 -2643.26165012985 2107.44676258204 -535.814887547816 -159.27917153473 0.310125435679649 1411500 692.057746794395 -2536.34020396034 2060.82979413826 -475.510409822075 152.537410608037 0.307097941894642 1412000 697.558722542863 -2610.20168399264 2077.21076057031 -532.990923422338 156.147314014655 0.305824270857574 1412500 701.949234063135 -2644.77617489717 2090.28495415371 -554.491220743459 72.024852519816 0.310806081971952 1413000 724.215846532289 -2650.91391514844 2156.59112383899 -494.322791309451 494.866920939308 0.323778528090217 1413500 727.056466456259 -2632.09579626355 2165.05000490817 -467.045791355376 104.822641203505 0.332660892344883 1414000 703.39200882537 -2675.86505112486 2094.58129102735 -581.283760097509 302.682324575968 0.341781818844857 1414500 696.940411231877 -2687.4727439998 2075.36953506906 -612.103208930743 -102.845418245837 0.345863078417772 1415000 727.439242264867 -2745.80018569394 2166.18984590339 -579.610339790544 66.9621293579779 0.347003351676202 1415500 714.845192454401 -2715.50358146923 2128.6869161284 -586.816665340831 -16.4607558929905 0.35018158521238 1416000 696.500982697638 -2782.24651101862 2074.06099193094 -708.185519087688 103.116272828487 0.35220814101271 1416500 688.162427816316 -2762.50136286462 2049.23019938641 -713.271163478213 108.151497152793 0.354399785982265 1417000 736.564942344072 -2736.28705808414 2193.36462243426 -542.922435649878 182.08658743951 0.360380542317933 1417500 729.144197576615 -2866.07095468514 2171.26691168352 -694.804043001612 -166.433403060985 0.371094670521151 1418000 727.038614505964 -2883.48360029693 2164.9968448486 -718.486755448335 564.959710642643 0.388806066392697 1418500 709.190243623791 -2870.13139951936 2111.84744415019 -758.283955369173 658.895571445649 0.396876822695692 1419000 706.522186271423 -2898.3140496745 2103.90242495244 -794.411624722052 87.8020077220618 0.401021570398163 1419500 703.409448039257 -2895.85003432865 2094.63322202839 -801.216812300262 -141.389073251513 0.405222325673106 SHAKE stats (type/ave/delta/count) on step 1420000 Bond: 1 0.957193 2.69669e-06 1000 Angle: 1 104.52 0.000214916 500 1420000 735.994721061253 -2843.35212207147 2191.66660082504 -651.685521246426 36.7481569587735 0.408531363397449 1420500 661.466740374931 -2961.76486480868 1969.73500074289 -992.029864065798 -324.583628258376 0.415404805420058 1421000 717.715514976525 -2876.87776332433 2137.23424646287 -739.643516861461 161.854331916419 0.428279388665301 1421500 700.474273588673 -3108.72902110403 2085.89277372509 -1022.83624737894 -113.94735078031 0.439563573667271 1422000 715.045898300685 -3116.00361017166 2129.28458386609 -986.719026305567 344.869278251064 0.450750129890423 1422500 739.882623989451 -3207.19858766564 2203.24411184672 -1003.95447581892 338.663641063473 0.457405090290249 1423000 704.970069133108 -2973.70081652934 2099.28048515414 -874.420331375195 411.126854245686 0.458121751872687 1423500 731.981777832677 -3156.10826524973 2179.71674114073 -976.391524108999 -166.346550857649 0.459995918701786 1424000 684.088366084954 -3224.98362351245 2037.09833923739 -1187.88528427506 87.6243305919353 0.469178681342884 1424500 674.182722861409 -3222.97742967773 2007.60102520581 -1215.37640447192 -62.2984393434629 0.476484857077643 1425000 689.859255348596 -3313.00169603217 2054.28306202718 -1258.71863400499 -269.252412417007 0.484426794000047 1425500 681.43828241294 -3195.02144591633 2029.20684259056 -1165.81460332577 -48.1497876898321 0.493922952649856 1426000 723.863085789821 -3312.75082730444 2155.54066258536 -1157.21016471907 384.054770425136 0.50115343571615 1426500 718.403803082416 -3255.81283692436 2139.2838509101 -1116.52898601426 274.431974054892 0.497511677406852 1427000 695.630130290568 -3184.23073888697 2071.46774216948 -1112.76299671748 462.698989756555 0.490461714299914 1427500 708.781524470909 -3129.46622624643 2110.63034830581 -1018.83587794062 213.409259961777 0.461985396482631 1428000 706.293090114423 -3069.52609424995 2103.22021571737 -966.305878532583 538.559128831573 0.442575685764685 1428500 709.57071589547 -3015.36670288366 2112.98042560578 -902.38627727788 75.3471967837749 0.430960427648456 1429000 709.614372398415 -3050.93648975383 2113.11042721677 -937.826062537063 -106.424492718885 0.426525575650968 1429500 698.450891780016 -3070.9143262721 2079.86748821168 -991.046838060421 424.943122891324 0.426685358601193 SHAKE stats (type/ave/delta/count) on step 1430000 Bond: 1 0.957217 1.43334e-06 1000 Angle: 1 104.52 0.000117532 500 1430000 703.939622027191 -2888.32078340433 2096.21198963192 -792.108793772408 -1.55904863378578 0.415465919341058 1430500 717.392859018044 -2951.14099293773 2136.27343211526 -814.867560822468 -76.5501708138382 0.407038717038092 1431000 708.403092782476 -3017.28391706169 2109.50344335867 -907.780473703016 -14.9879414221918 0.406203075245331 1431500 681.139897483942 -3047.9498228672 2028.31830322423 -1019.63151964298 108.649464505204 0.406992893604724 1432000 732.782177052757 -3012.716431815 2182.10019334192 -830.616238473077 -78.480868148842 0.411627859657657 1432500 711.031682223451 -2957.00939820989 2117.33093385583 -839.678464354062 256.266531648771 0.423441942377635 1433000 701.385900605126 -3119.30374039924 2088.60744331061 -1030.69629708863 467.526924786874 0.450059552562198 1433500 707.960760670408 -3206.42328435391 2108.18625386159 -1098.23703049232 178.077138236038 0.467184137749818 1434000 684.093008611625 -3290.5537991064 2037.11216388906 -1253.44163521733 -71.0802257321249 0.473193513728344 1434500 699.103150036935 -3186.96498180598 2081.80980192114 -1105.15517988484 281.72070133005 0.484307305361965 1435000 712.229587734848 -3283.94922203136 2120.89809191436 -1163.051130117 489.617487185817 0.490559122670386 1435500 705.789044234197 -3195.10527915024 2101.71925315696 -1093.38602599329 343.002166290764 0.491949414255822 1436000 722.136771130158 -3161.14896325709 2150.39999231447 -1010.74897094262 172.654052319293 0.479397913266185 1436500 724.137390194021 -3195.84885132979 2156.35749426084 -1039.49135706896 -148.208241931892 0.475820866097151 1437000 701.102724108629 -3186.27470933762 2087.76419205927 -1098.51051727835 405.101722208265 0.474796829966705 1437500 727.215461043263 -3168.41943672881 2165.52346363835 -1002.89597309046 559.306430528586 0.470398504208018 1438000 705.844924235937 -3108.63464608716 2101.88565426007 -1006.74899182709 -17.1117424782399 0.454311032145701 1438500 695.836675753896 -3054.98919567718 2072.08279928956 -982.906396387616 -480.735584197049 0.434298934986381 1439000 686.944233504077 -3146.72257441563 2045.60262474348 -1101.11994967215 449.516340018525 0.428179844266793 1439500 732.119495418896 -3072.25756803336 2180.12684059583 -892.130727437534 288.914193781308 0.424802213894265 SHAKE stats (type/ave/delta/count) on step 1440000 Bond: 1 0.957215 2.22797e-06 1000 Angle: 1 104.52 0.000154406 500 1440000 712.110416962388 -3030.10936285705 2120.54322170358 -909.566141153468 93.4319793067548 0.418488227635911 1440500 690.914993496772 -3039.10343098304 2057.42686995455 -981.676561028491 -6.07673838551607 0.409772792473148 1441000 726.253363498881 -2938.01114675834 2162.658501439 -775.352645319337 639.186830492842 0.400033081213572 1441500 703.890769181211 -2881.07431805506 2096.06651419871 -785.00780385635 168.272430831582 0.382348586830362 1442000 699.981521348144 -2876.46360377756 2084.42544169519 -792.038162082376 61.5066820839452 0.373072924980285 1442500 709.330735072732 -2981.26574272238 2112.26580369481 -868.999939027575 187.896237892635 0.368826148571113 1443000 701.619422111344 -2812.32281893382 2089.30283047998 -723.019988453838 161.037921045865 0.366461345505986 1443500 716.411756348698 -2926.62437622458 2133.35187589909 -793.272500325491 96.4380878590849 0.36591600939276 1444000 698.732197683815 -2992.75211031213 2080.70516915739 -912.046941154736 282.991285297418 0.36205196748724 1444500 685.538399561107 -2841.64336164841 2041.41629132159 -800.227070326823 47.8385085896882 0.352542157826027 1445000 711.32916813652 -2809.37910176436 2118.21679610624 -691.162305658121 248.714612389099 0.347519868509998 1445500 714.250209133344 -2828.42141765511 2126.91515739767 -701.506260257436 -7.23791518206218 0.342235226598055 1446000 733.901529372107 -2729.40325248342 2185.43343340828 -543.969819075135 -23.0656821381161 0.336027475954543 1446500 718.932423160204 -2675.27948380898 2140.85799123456 -534.421492574422 185.675687127214 0.334941462777904 1447000 689.636588307935 -2686.11095432829 2053.61999760273 -632.490956725558 205.86161225067 0.333666563320028 1447500 698.000334151204 -2838.57065948972 2078.52580453033 -760.044854959393 227.265038771933 0.336037924205911 1448000 705.310805740882 -2784.30266958004 2100.29514058789 -684.007528992144 6.985671227188 0.341506156693838 1448500 701.036960210242 -2827.95212900638 2087.56835839972 -740.383770606654 303.844108410548 0.352062922257833 1449000 694.374888526759 -2853.14952277979 2067.729846542 -785.419676237788 605.946456720831 0.360359695976539 1449500 670.888870584865 -2865.57147457115 1997.79249558464 -867.77897898651 -100.578869299942 0.358615674413831 SHAKE stats (type/ave/delta/count) on step 1450000 Bond: 1 0.957194 1.80633e-06 1000 Angle: 1 104.52 9.73472e-05 500 1450000 700.0794784077 -2901.16089806494 2084.71714109139 -816.443756973546 12.8876194185529 0.361790521288307 1450500 707.703179012277 -2871.54548127288 2107.41921966833 -764.126261604551 691.570345264278 0.367702725755243 1451000 724.040504232514 -2953.76874357701 2156.06898441172 -797.699759165285 22.4745511817171 0.378311227688532 1451500 698.694014023123 -2999.91748415707 2080.59146473609 -919.326019420982 -32.7331563226911 0.395799537475049 1452000 708.68011441152 -3088.7397678398 2110.32836646574 -978.411401374062 121.592317862001 0.410266345129378 1452500 709.468825494879 -3159.23237054871 2112.67701339163 -1046.55535715708 -378.965383956351 0.419826601437134 1453000 681.877880623541 -3038.26736171685 2030.51589099592 -1007.75147072094 448.748907453838 0.420517495822332 1453500 681.061472229645 -3023.65894639965 2028.08476620883 -995.574180190819 132.66974995275 0.408353085817528 1454000 679.574630335485 -2970.8682794933 2023.65720494122 -947.211074552078 -217.90357779823 0.398193622547305 1454500 711.847686842456 -2868.08436180373 2119.76085627024 -748.323505533488 368.303965004041 0.39255964398593 1455000 706.278640652264 -2853.46380007482 2103.17718768645 -750.286612388375 405.910968553062 0.386065239521332 1455500 716.794334155013 -2817.97305969548 2134.49112727729 -683.481932418196 303.332371606391 0.379934974700159 1456000 692.510625071529 -2804.14751551063 2062.17838831405 -741.969127196579 506.216587639535 0.37532076448584 1456500 700.573409548733 -2868.91662974043 2086.18798368568 -782.728646054746 55.9889234492506 0.378152884384629 1457000 719.575062352637 -2779.37187833252 2142.77166101253 -636.600217319991 217.270013581602 0.382003074022583 1457500 719.032958822032 -2960.28570814941 2141.15736926801 -819.128338881398 -111.113703992151 0.382185059989971 1458000 707.399921655884 -2974.33565838127 2106.51617104523 -867.819487336041 394.929145260603 0.388035491389246 1458500 715.001238286423 -2989.44677831708 2129.15159396977 -860.295184347316 372.748463586561 0.394956777934587 1459000 705.339145551651 -2907.75952310579 2100.37953170505 -807.379991400738 58.4937923209964 0.40802071968202 1459500 710.173887146488 -2910.68952341129 2114.77656659376 -795.912956817526 179.453380006779 0.424804842341274 SHAKE stats (type/ave/delta/count) on step 1460000 Bond: 1 0.957177 1.5195e-06 1000 Angle: 1 104.52 0.00019209 500 1460000 700.143904096353 -3018.25297516765 2084.90898979087 -933.34398537678 -243.255221325409 0.434841127753366 1460500 701.788676979344 -3091.86580449338 2089.80684257492 -1002.05896191846 -29.7909877100306 0.455091799446991 1461000 708.818173911449 -3144.89293414708 2110.73948408148 -1034.1534500656 -98.7605610466356 0.464914451365795 1461500 710.48959488507 -3205.3825137213 2115.71669032899 -1089.66582339231 52.2920643080504 0.469559608482818 1462000 714.73609018427 -3221.925311223 2128.36202819826 -1093.56328302474 7.44723256104845 0.468130622077741 1462500 702.263304737642 -3082.81442068115 2091.22020299167 -991.594217689481 84.1341900362864 0.472170618324458 1463000 718.561977005979 -3234.9400604417 2139.75486584468 -1095.18519459702 372.916036210012 0.475175397489932 1463500 722.678027115703 -3240.09161956481 2152.01176021452 -1088.07985935029 327.607589886116 0.47522173009502 1464000 696.892852789496 -3158.73846459113 2075.22791414873 -1083.5105504424 639.207345100438 0.475398903794742 1464500 720.285180886282 -3149.93895312833 2144.88627274584 -1005.05268038249 -221.47034470859 0.46738790421948 1465000 748.976434323767 -3099.15475040424 2230.32392616281 -868.830824241434 586.536671006142 0.455006456610375 1465500 690.846264059732 -3014.11086978493 2057.22220542729 -956.888664357638 393.620123980617 0.446974808215018 1466000 698.853610705795 -3063.53563254144 2081.06671640435 -982.46891613709 127.433263620698 0.445764130109305 1466500 692.912212489182 -3066.92523430361 2063.37424706873 -1003.55098723488 305.085684176342 0.445912856945062 1467000 678.391903047211 -3025.74705141447 2020.13524503931 -1005.61180637516 430.895325195017 0.445521772531391 1467500 689.457365165742 -3166.58933635777 2053.08630168943 -1113.50303466834 133.505085445977 0.443582622587981 1468000 684.294402165541 -3169.45642390661 2037.71187950265 -1131.74454440396 -122.177412933274 0.435272815547108 1468500 699.097875233415 -2994.86645386131 2081.79409445698 -913.072359404327 -228.82887220358 0.426612630847478 1469000 710.088842715585 -3022.02394164001 2114.52331880073 -907.500622839289 145.327969907034 0.4234274809504 1469500 720.046896345511 -2967.52162731471 2144.17670207291 -823.3449252418 -103.294250898328 0.414798280190645 SHAKE stats (type/ave/delta/count) on step 1470000 Bond: 1 0.957209 1.49836e-06 1000 Angle: 1 104.52 0.000118017 500 1470000 663.068376298463 -2909.23057930886 1974.50439902773 -934.726180281126 267.484439009568 0.408726167457463 1470500 685.57567404326 -2964.19719361942 2041.52728836445 -922.669905254968 137.301027120113 0.40359452711213 1471000 702.8125732517 -2922.29972659553 2092.85583083341 -829.443895762123 279.701774732604 0.395568327791853 1471500 698.425467342433 -2899.31547502629 2079.79177857804 -819.52369644825 249.867852686217 0.387185658622075 1472000 687.940098019323 -2778.74867291631 2048.56813921601 -730.180533700297 -276.853332478413 0.370434546450564 1472500 717.036703080761 -2859.8792293443 2135.21286055124 -724.666368793068 -22.8382965514007 0.359404911078287 1473000 686.776861773007 -2810.24644419305 2045.10422030876 -765.142223884289 85.7117332251752 0.351425457276896 1473500 721.657315468895 -2771.6432640519 2148.9722552271 -622.6710088248 -54.6154436503783 0.348807094426891 1474000 712.819571948699 -2932.60746882138 2122.65496415748 -809.952504663907 -55.4120523583305 0.347894611482848 1474500 702.000116955492 -2727.97249653676 2090.43647471838 -637.536021818382 163.769146944796 0.34191504857647 1475000 687.995810832306 -2714.26017108838 2048.73404245955 -665.526128628833 202.668483146089 0.334049243319189 1475500 682.808349849688 -2695.03483545494 2033.28666946441 -661.748165990532 305.565644887382 0.323495128945199 1476000 673.91837212034 -2663.24527200154 2006.81383383945 -656.431438162088 46.9318528052717 0.30983554538355 1476500 681.052412510998 -2514.2023009995 2028.05778791374 -486.144513085764 52.259377010018 0.299485350002241 1477000 706.889217123404 -2546.93357578979 2104.99538015544 -441.938195634356 150.791118500512 0.296065518473452 1477500 711.860675435194 -2673.92072709148 2119.79953408148 -554.12119301 -116.231901407765 0.296829868122476 1478000 697.851887069596 -2766.65043266393 2078.08375447013 -688.566678193799 -103.575695983869 0.296887193665357 1478500 736.537721118065 -2683.75679983143 2193.28356227151 -490.473237559921 229.152749456078 0.295681146542326 1479000 700.43213135423 -2604.19581795786 2085.76728134712 -518.428536610733 103.164596319441 0.290688541796889 1479500 708.581552389334 -2543.71888044189 2110.03486559412 -433.684014847769 430.368377781668 0.284785812156868 SHAKE stats (type/ave/delta/count) on step 1480000 Bond: 1 0.957221 2.66301e-06 1000 Angle: 1 104.52 0.00021254 500 1480000 713.791283223412 -2409.88173378765 2125.54855440411 -284.333179383546 354.993454474741 0.275845770602041 1480500 755.401046133294 -2424.7281886194 2249.45532306454 -175.272865554862 545.167482263199 0.267775490746025 1481000 685.626145189346 -2458.24214261556 2041.67758281904 -416.564559796519 -120.73951940402 0.260926759268859 1481500 699.543918632226 -2431.30135577708 2083.12233553225 -348.179020244829 171.438930215837 0.261572679428009 1482000 698.971733681598 -2485.48414454799 2081.41846645561 -404.065678092384 167.481728542374 0.262560546473704 1482500 715.09237425404 -2544.18345719611 2129.42298131895 -414.760475877159 -28.3104817615151 0.265890700186521 1483000 724.073599870548 -2613.28016336278 2156.16753757037 -457.112625792408 -55.8680048430327 0.270562479280357 1483500 721.080682402503 -2658.61563369754 2147.25514042127 -511.360493276268 255.225009162154 0.272086153971843 1484000 733.787528428696 -2682.9962411675 2185.09395806561 -497.902283101889 114.408074905313 0.271483105845079 1484500 682.378297528571 -2578.87186511632 2032.00604708788 -546.865818028442 261.636826995175 0.266419482328422 1485000 694.864950185819 -2595.00426017629 2069.18916647973 -525.81509369656 105.689535899773 0.258960394137594 1485500 685.446361108219 -2375.46516431123 2041.14221652538 -334.322947785848 339.651942838574 0.244812177188698 1486000 736.07818512942 -2435.45423978957 2191.91514256772 -243.539097221856 183.355444807107 0.237134248724463 1486500 718.480324575518 -2369.10385290905 2139.51171884974 -229.592134059308 219.572002971843 0.23261826969672 1487000 721.824101736722 -2426.13058482719 2149.46891625225 -276.661668574941 115.131802417472 0.232207039119708 1487500 734.38112256976 -2383.02216213434 2186.86158005554 -196.1605820788 539.698735831019 0.232619458436933 1488000 734.722948269035 -2346.02805593042 2187.8794786178 -158.148577312619 179.27443978096 0.230550345519333 1488500 672.276695651577 -2381.69980749096 2001.92520164823 -379.774605842733 -2.81090992316551 0.228385331935563 1489000 708.96589140656 -2469.39851282761 2111.17936155767 -358.219151269941 166.108035814978 0.225956477139955 1489500 691.738966141974 -2430.45950797921 2059.88051979035 -370.578988188851 90.1632399998675 0.222376016692081 SHAKE stats (type/ave/delta/count) on step 1490000 Bond: 1 0.957209 2.32227e-06 1000 Angle: 1 104.52 0.00016873 500 1490000 714.971486467283 -2542.71266682378 2129.06299813279 -413.649668690993 44.8788297843312 0.218260043248284 1490500 668.419331078969 -2343.21177037305 1990.43862863477 -352.773141738273 296.034361413409 0.212634577369575 1491000 700.553113283055 -2304.17974624431 2086.12754487229 -218.05220137202 146.651662418566 0.208742983239244 1491500 702.571677722304 -2328.26529972446 2092.1384850822 -236.126814642254 114.884394684934 0.208661440153817 1492000 684.805971930235 -2258.5929052074 2039.23524690623 -219.357658301166 192.410989577734 0.207983227154305 1492500 722.015674855507 -2231.56236495588 2150.03938828696 -81.5229766689235 202.942558151325 0.205168326771498 1493000 719.861765696633 -2220.55176312745 2143.62541461347 -76.9263485139804 365.490075625617 0.200956112897026 1493500 711.833101240882 -2288.8757330093 2119.71742283939 -169.158310169914 275.011814610274 0.196428241364399 1494000 698.247027512902 -2227.85453384071 2079.26041523609 -148.594118604621 146.195452283306 0.191333617891935 1494500 695.021101332438 -2191.61733333143 2069.65415792999 -121.963175401444 237.835416486535 0.189077147149717 1495000 701.881562237385 -2138.53416273401 2090.08343901227 -48.4507237217381 168.463902866391 0.187399937683164 1495500 726.264801205544 -2270.44587384033 2162.69256097634 -107.753312863991 233.774905441933 0.184195533219538 1496000 715.662864850172 -2194.11253751002 2131.12180489723 -62.9907326127977 51.3852714358625 0.180012909482615 1496500 717.995835958751 -2182.12826785882 2138.06899448031 -44.0592733785043 251.397802205567 0.179051650968996 1497000 681.000141179373 -2167.41379563757 2027.90213281402 -139.511662823556 69.9835723115072 0.176831534708905 1497500 707.277378281802 -2162.01457875122 2106.15125780273 -55.8633209484892 303.507289431224 0.177033068903298 1498000 688.065960099837 -2073.153873531 2048.94293499957 -24.2109385314293 128.058696141974 0.175751379927353 1498500 716.530703828704 -2003.70029956447 2133.70608118307 130.005781618602 427.237944761314 0.176231709847305 1499000 704.643283505933 -2045.07579152512 2098.30737335835 53.2315818332222 151.108032998396 0.174927488870306 1499500 719.777113411564 -1894.32212572432 2143.37333456376 249.051208839441 181.427252223436 0.17165339592056 SHAKE stats (type/ave/delta/count) on step 1500000 Bond: 1 0.957202 1.13682e-06 1000 Angle: 1 104.52 9.8507e-05 500 1500000 717.958036041718 -1961.99161764581 2137.9564327821 175.96481513629 173.165062323519 0.169048793710271 1500500 700.828927921695 -2005.28471272952 2086.94887376803 81.6641610385159 192.45039743438 0.168129843133358 1501000 710.655504798149 -1889.51748275731 2116.21074171936 226.693258962042 80.6499251066253 0.167436544346089 1501500 691.038559465701 -1818.61184868786 2057.79482830989 239.18297962203 125.650246952437 0.165161181208403 1502000 695.290457948144 -1848.00350059765 2070.45625593621 222.452755338555 161.684871338085 0.160222295320443 1502500 689.201224182766 -1968.89002660456 2052.32355758078 83.4335309762164 207.175889339487 0.155217697622961 1503000 679.717338440539 -1977.5682336434 2024.08216530923 46.5139316658315 110.101375173508 0.152264481572138 1503500 717.041939615463 -1804.19807602835 2135.22845405739 331.030378029033 145.465745637838 0.150318049685989 1504000 707.966768932248 -1860.93713268693 2108.20414543937 247.267012752444 148.744179308694 0.14781720829221 1504500 704.678904718339 -1880.69798890523 2098.41344724621 217.715458340979 145.419509485959 0.142213982904344 1505000 698.29465803346 -1748.2592550912 2079.40225079292 331.142995701722 237.343311339297 0.136235874410449 1505500 691.702320197181 -1630.46204119591 2059.77139442442 429.309353228512 248.276180165235 0.133295474799651 1506000 692.204638667489 -1756.60447114824 2061.26721305307 304.662741904834 134.975180942618 0.132506760309167 1506500 719.821831997557 -1777.12696329761 2143.5064988767 366.37953557909 112.441991215942 0.132184181558245 1507000 712.991277115854 -1732.95369525 2123.16627282488 390.212577574886 170.37462270131 0.130660214900945 1507500 705.59877259931 -1846.72753742985 2101.15265671906 254.425119289208 180.882202237489 0.128687305581396 1508000 724.351736445559 -1775.59904884602 2156.99578079614 381.396731950127 225.238646376646 0.126868955689937 1508500 722.55008424694 -1712.16334845998 2151.63076819887 439.467419738893 199.360059974609 0.124149434210721 1509000 669.582242390303 -1759.27641557046 1993.90157994113 234.625164370668 101.16825940884 0.119472719989739 1509500 701.814579871993 -1585.7597033748 2089.88397696605 504.124273591251 178.311343219662 0.113380245954737 SHAKE stats (type/ave/delta/count) on step 1510000 Bond: 1 0.957209 1.30979e-06 1000 Angle: 1 104.52 0.00010546 500 1510000 695.906851764459 -1517.66447985005 2072.29177146576 554.627291615708 197.085895996978 0.110007305708124 1510500 701.472307838822 -1586.16691592969 2088.86474929765 502.697833367957 125.773741254402 0.108792896345519 1511000 704.714365546407 -1559.99397034127 2098.5190435369 538.525073195636 147.008691909632 0.108818397240385 1511500 728.342562413004 -1617.49145141595 2168.87977905355 551.388327637597 157.680464291601 0.108835671392505 1512000 678.889941857436 -1616.87575693375 2021.61831957103 404.742562637281 94.8081630322125 0.108754990241223 1512500 710.411053042895 -1684.4343603107 2115.4828061348 431.048445824105 166.486558621395 0.110012669009477 1513000 689.847176735429 -1589.08116642819 2054.24709397972 465.165927551522 70.7162360116105 0.111966959834355 1513500 701.394155049296 -1633.13518581363 2088.63202363582 455.496837822185 164.645591236928 0.115256462846098 1514000 700.14005263106 -1700.29927487036 2084.8975207849 384.59824591454 208.367314737151 0.118726025512392 1514500 689.77361109901 -1670.02559960776 2054.02802807653 384.002428468771 178.802589547301 0.12258271794062 1515000 693.720625487766 -1777.95057472944 2065.78156293387 287.830988204433 105.363094886381 0.125827631177121 1515500 730.607404986672 -1727.09318803149 2175.6240934933 448.530905461814 112.149174700023 0.12984894538731 1516000 721.353790301047 -1708.20888660769 2148.06840910722 439.859522499529 205.157536803621 0.133368791425817 1516500 705.351791860822 -1771.25148894003 2100.41719025428 329.165701314254 173.963868787128 0.137912375449608 1517000 706.39014442639 -1787.23380242954 2103.50922688541 316.275424455869 87.8514685393726 0.14140696116393 1517500 712.939213484519 -1805.30145715532 2123.01123622115 317.709779065833 347.781235278257 0.144402746279558 1518000 717.518886277484 -1772.17156412972 2136.64871977345 364.47715564373 161.92589187581 0.146382708415474 1518500 738.424498521247 -1900.5046850615 2198.90206319198 298.397378130481 66.2268161151923 0.147564318852735 1519000 716.666534737891 -1864.55115752867 2134.11056243614 269.55940490747 25.770127246894 0.148200755988965 1519500 715.448206659864 -2063.4356574687 2130.48258946153 67.0469319928293 88.37837173379 0.152536320226933 SHAKE stats (type/ave/delta/count) on step 1520000 Bond: 1 0.957161 4.23682e-06 1000 Angle: 1 104.52 0.00035745 500 1520000 685.765375556353 -2200.41014513159 2042.092187077 -158.317958054593 98.371223691082 0.161801013136544 1520500 691.162574006978 -2274.840984906 2058.16412243708 -216.67686246892 -49.4825544014611 0.169414756261973 1521000 742.199151634359 -2135.06617706144 2210.14233560288 75.0761585414393 62.8716254640473 0.17197653074027 1521500 721.706692816274 -2157.49751444528 2149.11929253591 -8.37822190937186 197.157000866426 0.173846624056177 1522000 683.749236645862 -2151.81341022538 2036.08846967754 -115.724940547844 249.231957742189 0.175077301071755 1522500 695.868874261084 -2203.52818870527 2072.17868094575 -131.349507759524 349.359225236528 0.177910710320464 1523000 692.161761782205 -2066.5114904544 2061.13953301036 -5.37195744403925 110.393723380792 0.17880675539529 1523500 731.098723675921 -2144.20177018184 2177.08715665228 32.8853864704424 91.1661605035777 0.181109153122271 1524000 695.093179208713 -2101.29405012222 2069.86879353751 -31.4252565847087 221.282602116215 0.183839913060854 1524500 705.336006351166 -2173.47691822084 2100.37018370206 -73.1067345187785 192.634277831173 0.187407523111621 1525000 726.541165243237 -2189.52625744825 2163.51552588865 -26.0107315596001 285.477598264768 0.190188566246355 1525500 715.468097590237 -2158.56935882663 2130.54182125561 -28.0275375710225 125.537611238529 0.193397030383234 1526000 700.742071590558 -2163.98916999732 2086.6902304455 -77.2989395518175 81.5859187511274 0.194921155222702 1526500 719.591925252877 -2198.51643820552 2142.82187584993 -55.6945623555839 285.452372585095 0.195007173368924 1527000 701.819941545962 -2302.41770466066 2089.89994311557 -212.51776154509 65.3940147694477 0.195200324763001 1527500 706.52531327473 -2220.01907970143 2103.91173663432 -116.107343067105 139.468004981798 0.193384725970591 1528000 705.289140765479 -2100.54588549471 2100.23062599065 -0.315259504052392 28.054050121502 0.18717964245209 1528500 680.871583680846 -2015.44174290278 2027.51931053589 12.0775676331036 249.963420650378 0.181431842784964 1529000 695.649629877903 -2076.44890674739 2071.52580861081 -4.92309813657766 233.25030383676 0.176796497211204 1529500 702.539282709296 -2077.41670517105 2092.04201826524 14.6253130941873 191.179583906316 0.172223192699924 SHAKE stats (type/ave/delta/count) on step 1530000 Bond: 1 0.957216 1.20991e-06 1000 Angle: 1 104.52 0.0001004 500 1530000 682.75619773769 -1980.9592630777 2033.13136938038 52.172106302681 251.019733363538 0.168271529150691 1530500 707.758577642454 -2137.33243016381 2107.58418732912 -29.7482428346898 191.537428295932 0.165630669766555 1531000 705.730205230198 -2101.70961682899 2101.5440406504 -0.165576178596439 1.69228069443086 0.163590803719933 1531500 672.997644756839 -2117.23867111818 2004.0720649744 -113.166606143778 177.421118323831 0.161569132995227 1532000 692.823451856598 -1888.29149527686 2063.10993306167 174.818437784813 295.996034384675 0.157969656017996 1532500 707.008708748874 -1990.8269887922 2105.35120581169 114.52421701949 205.626457187892 0.152272880320628 1533000 708.179285735414 -1926.57695080646 2108.83698418982 182.260033383358 38.6127201896401 0.146243835261171 1533500 680.059270332403 -1965.7714571949 2025.10038009489 59.3289228999874 158.297630865971 0.14096553274412 1534000 690.016028436138 -1909.92280566099 2054.7499055113 144.827099850315 230.21479858997 0.137009803708219 1534500 700.585135147459 -1814.81537519828 2086.22290051642 271.407525318142 39.6720261405469 0.135037517378823 1535000 684.309284968735 -1921.79374406301 2037.75619794918 115.962453886163 81.6844421639131 0.135521635741071 1535500 678.402124544137 -1922.13465887942 2020.16568291173 98.0310240323136 -25.8847600031373 0.135203631387512 1536000 659.696087933097 -1931.72692215235 1964.4623001278 32.7353779754505 86.0623565527552 0.135800715950908 1536500 691.576487322162 -1857.19038262036 2059.39668560984 202.206302989487 182.775142920044 0.139220137343221 1537000 680.199078923551 -1855.47568708314 2025.51670620561 170.041019122468 162.451567710929 0.146799128387864 1537500 694.773717417264 -1998.79567261619 2068.91749087389 70.121818257694 91.6675635339045 0.153693389201648 1538000 708.564954804157 -1970.76107086299 2109.98544081967 139.224369956681 112.41846618516 0.156007165815496 1538500 704.621421373622 -1937.54535545899 2098.2422716615 160.696916202511 234.029125753799 0.156978642517663 1539000 708.502895710318 -1930.44941613309 2109.80063943543 179.351223302343 160.39254685036 0.156990822094283 1539500 704.84880382476 -2031.99335198885 2098.91937777315 66.9260257843011 135.169896944013 0.15685638933998 SHAKE stats (type/ave/delta/count) on step 1540000 Bond: 1 0.957193 1.47686e-06 1000 Angle: 1 104.52 0.000111148 500 1540000 695.271038583057 -2047.62428900823 2070.39842838303 22.7741393748033 91.5698634172267 0.157833349787066 1540500 699.900438773005 -2052.89968924874 2084.18399163209 31.284302383347 168.550173410696 0.158740098177784 1541000 738.766009688135 -2014.66965266207 2199.91902513051 185.249372468449 266.507422819573 0.160114893278399 1541500 720.794290391598 -2099.88661581078 2146.40231391711 46.5156981063328 35.6683371707254 0.161902488752195 1542000 741.239094865741 -2057.45903256805 2207.28345048528 149.824417917228 128.144059382315 0.164627361103187 1542500 702.337942530832 -2067.06224964163 2091.44246159464 24.3802119530096 190.93443495367 0.167898562623666 1543000 693.840753505203 -1983.15283763387 2066.13928365673 82.9864460228641 212.11380085325 0.170698938527921 1543500 679.103860929727 -2008.63421810543 2022.25533403948 13.6211159340521 211.793225200615 0.172266428629829 1544000 687.818321878477 -2074.85318642345 2048.20551066307 -26.6476757603768 41.3865598157495 0.174075647858877 1544500 711.834901398779 -1976.47446502739 2119.72278340221 143.248318374822 123.988444656131 0.176679147185512 1545000 713.85416257191 -2111.84999830528 2125.73579836666 13.88580006138 166.274205241976 0.180610487457047 1545500 692.321511035115 -2203.56664398181 2061.61523900673 -141.951404975077 144.201027411733 0.184940460991094 1546000 703.732874082799 -2132.7334544978 2095.59632955781 -37.1371249399913 0.235475994231113 0.190389220390089 1546500 706.401215703646 -2189.97706335406 2103.54219525854 -86.4348680955181 29.164349313301 0.197373859231846 1547000 690.468088540909 -2173.16074931633 2056.0960633095 -117.064686006827 281.963101654202 0.200905152167691 1547500 675.449397279508 -2183.51127050685 2011.37296532552 -172.138305181324 140.812980016443 0.201338328147121 1548000 694.946234083515 -2224.02547940084 2069.43121604703 -154.594263353815 195.547375891381 0.202719648529381 1548500 699.237250290382 -2175.95889032134 2082.20912957694 -93.7497607444093 -21.2286061530652 0.204881190144679 1549000 717.681626374423 -2182.79553536247 2137.13333199263 -45.6622033698436 267.846967105206 0.211408215358295 1549500 703.427946232532 -2284.05175953803 2094.68830648921 -189.363453048819 239.008563652413 0.225608438283932 SHAKE stats (type/ave/delta/count) on step 1550000 Bond: 1 0.957195 1.73787e-06 1000 Angle: 1 104.52 0.000127433 500 1550000 716.426127763036 -2356.67051093857 2133.39467151692 -223.275839421644 309.821391194832 0.232635878064931 1550500 705.234770307385 -2254.42787373133 2100.06872005075 -154.359153680575 454.170813446227 0.234175888048192 1551000 654.082021213204 -2207.58532513236 1947.74456809428 -259.840757038081 206.782482745553 0.234827789091095 1551500 727.068898747428 -2223.05728042791 2165.08702614834 -57.9702542795771 116.852950247226 0.237277887699374 1552000 686.493932564498 -2365.22103971119 2044.26170543882 -320.959334272367 149.621512985657 0.239424039013243 1552500 694.789804261157 -2352.97303923542 2068.96539474801 -284.007644487406 105.370708552628 0.242064115484667 1553000 726.310282048148 -2430.51102554041 2162.8279951593 -267.683030381102 172.529390346658 0.245789662776219 1553500 694.101981768925 -2483.66033226487 2066.91717681875 -416.743155446128 239.41363104043 0.252326359688374 1554000 712.942934453748 -2539.96543288934 2123.02231663213 -416.943116257217 176.655461196068 0.261821157643013 1554500 722.300035691163 -2439.14173833944 2150.88616629807 -288.255572041363 109.736047135185 0.270429722781889 1555000 756.022670639649 -2484.42611309706 2251.30641469583 -233.119698401229 249.353191607996 0.278630544700777 1555500 723.099970400424 -2464.00283284824 2153.26823526536 -310.734597582875 66.1083586319275 0.284235012844602 1556000 713.162006874457 -2588.7225984285 2123.67467689218 -465.047921536316 51.2394941194124 0.291515991118376 1556500 676.454040493978 -2612.56284113496 2014.36462126529 -598.198219869672 -25.6339193744982 0.297713217139948 1557000 692.252815260892 -2641.361077448 2061.41067472159 -579.950402726406 126.293286261139 0.303432665034733 1557500 686.799475284583 -2646.32063700861 2045.17155948475 -601.149077523863 -72.761162142852 0.306128152751806 1558000 749.079681322646 -2660.11093264943 2230.631378095 -429.479554554431 265.166111144191 0.307824421669788 1558500 726.872898812376 -2628.65892061858 2164.50337181071 -464.155548807871 325.520053357114 0.303894165208274 1559000 707.256351505556 -2566.5189303818 2106.0886436536 -460.430286728204 11.6327030399518 0.301661602369604 1559500 689.389950859367 -2711.88053200866 2052.88555339672 -658.994978611946 94.7652127101367 0.302564446798384 SHAKE stats (type/ave/delta/count) on step 1560000 Bond: 1 0.957194 2.57435e-06 1000 Angle: 1 104.52 0.000280008 500 1560000 673.238636184978 -2724.84325441155 2004.78969629569 -720.053558115863 -246.098561780403 0.303766059526858 1560500 718.682208616667 -2505.59607483984 2140.11289505056 -365.483179789278 359.652682595599 0.310516143863559 1561000 700.574014857596 -2708.78768931203 2086.18978619212 -622.597903119918 158.790638052054 0.320446278498567 1561500 685.708815908371 -2623.61591649782 2041.92376210344 -581.692154394378 134.969112967022 0.330876141841577 1562000 678.779426009202 -2766.39925953637 2021.28922224668 -745.110037289689 235.99021814947 0.337003257769977 1562500 699.104349346941 -2785.62028263594 2081.81337326154 -703.806909374397 105.931284444045 0.343981577282659 1563000 705.432829238919 -2773.23455461301 2100.65850572831 -672.576048884702 133.152261187459 0.348032284487341 1563500 699.057817998853 -2762.17504296254 2081.67481085263 -680.50023210991 391.838420929855 0.356129886939712 1564000 705.132251985906 -2945.61107012785 2099.76343799542 -845.847632132429 -72.2823217196474 0.362482660225593 1564500 686.154954443452 -2751.66442245385 2043.25228647827 -708.412135975583 -256.162045824586 0.369479531361679 1565000 715.758234956777 -2821.32492558178 2131.40580078929 -689.919124792488 -277.450122080012 0.38117259307236 1565500 728.684244198672 -2927.15624771433 2169.89724906567 -757.258998648659 292.89438105578 0.395146088414866 1566000 682.032557902225 -2968.25650618829 2030.97649351914 -937.280012669156 456.933196315407 0.397909858697755 1566500 694.471157875637 -2907.23849048947 2068.016520224 -839.221970265468 136.645077622602 0.395551628557001 1567000 714.759376995505 -2889.64209078365 2128.43137234566 -761.21071843799 503.722170500239 0.398059407306786 1567500 708.945208846352 -2886.66248021569 2111.11777242513 -775.544707790569 -149.098255052832 0.397985340332617 1568000 722.660259731148 -2921.45135017757 2151.95885197727 -769.492498200293 -95.436104203613 0.401664167869776 1568500 707.769797840294 -2899.09655593716 2107.61759916233 -791.478956774835 33.4929002219684 0.409298201465866 1569000 716.698685423401 -3059.69235646163 2134.20630168753 -925.4860547741 504.652732098821 0.433457614562367 1569500 726.555550703019 -3096.62257702182 2163.55836333142 -933.064213690391 208.454059498263 0.449957052448294 SHAKE stats (type/ave/delta/count) on step 1570000 Bond: 1 0.957191 2.43094e-06 1000 Angle: 1 104.52 0.000339679 500 1570000 707.720203471493 -3088.98916865455 2107.46991560078 -981.51925305377 635.958396554729 0.457789059362766 1570500 705.641906815023 -3146.74443127678 2101.28110304785 -1045.46332822894 -509.324823449536 0.463081187652151 1571000 708.297453329611 -3208.89900405353 2109.18886710704 -1099.71013694649 299.075179617721 0.472186998956475 1571500 703.551322894528 -3121.99574530951 2095.05570112083 -1026.94004418868 339.723640138415 0.469740239158184 1572000 689.647915567667 -3110.55972580822 2053.65372824797 -1056.90599756025 408.593596879543 0.465189297658176 1572500 713.516292466824 -3100.72798677527 2124.72967888843 -975.998307886848 313.007125016804 0.455823654741331 1573000 716.480917598445 -3029.29216631947 2133.55782629086 -895.734340028617 -211.202390840205 0.444544839304541 1573500 712.425414520265 -2822.37269382361 2121.48123064194 -700.891463181669 424.413548704169 0.422616818016914 1574000 725.94927309399 -2939.19796558041 2161.75297213973 -777.44499344068 240.897253374675 0.404392707155564 1574500 696.948241572419 -3059.35576249784 2075.39285248608 -983.962910011757 10.2562608485027 0.397920797079592 1575000 705.203245535937 -3024.31532174331 2099.97484466455 -924.340477078754 192.447105804095 0.389288395866873 1575500 731.898537709829 -3004.50147773048 2179.46886626898 -825.032611461506 227.4588497221 0.379762261090314 1576000 715.159685087901 -2917.61898686175 2129.62342148819 -787.995565373564 244.603603211326 0.368213406104409 1576500 697.78177029622 -2848.48583658843 2077.87495869216 -770.61087789627 83.5071291064936 0.360315409724933 1577000 679.18372817316 -2947.12302165481 2022.49316505229 -924.629856602524 -99.3056478342632 0.35560954392884 1577500 677.345419841546 -2913.12061060479 2017.01899675036 -896.101613854427 -188.210741578645 0.353116504724572 1578000 716.818860981688 -2839.08868105394 2134.56416397893 -704.524517075012 117.540573639901 0.354354551597507 1578500 698.376708415384 -2870.05450451714 2079.64658281937 -790.407921697773 -58.1219762174334 0.356192999188814 1579000 705.385160607925 -2906.48733116494 2100.51655668511 -805.970774479837 588.770104777171 0.373805668852992 1579500 699.049275297011 -3105.00871964624 2081.6493721453 -1023.35934750095 -193.745657971784 0.395945516323239 SHAKE stats (type/ave/delta/count) on step 1580000 Bond: 1 0.957182 1.24784e-06 1000 Angle: 1 104.52 0.000107111 500 1580000 690.44692026753 -3035.10255374092 2056.03302780608 -979.069525934845 254.878692921481 0.41019032310026 1580500 718.481798661657 -2984.70380712071 2139.51610842655 -845.187698694162 -192.273356274886 0.417729174599423 1581000 702.723007502735 -3059.87950764554 2092.58911932725 -967.290388318289 -41.2563770105256 0.420437203583203 1581500 710.692364268415 -3091.59798768134 2116.32050292768 -975.277484753655 7.01132901635394 0.426854284755031 1582000 736.591210818675 -3084.44506208898 2193.44284546602 -891.002216622953 100.543177733755 0.433969318174565 1582500 706.209792990249 -3091.30151022424 2102.9721711054 -988.329339118835 476.909913623353 0.446439710466124 1583000 692.945567035311 -3025.42701473219 2063.47357121148 -961.953443520712 61.7650161095309 0.460284485213465 1583500 702.405284742676 -3241.96085227873 2091.64299520215 -1150.31785707659 306.58470532103 0.477577406922261 1584000 713.551093964613 -3238.93520158399 2124.83331180614 -1114.10188977785 766.828063995975 0.491819179086817 1584500 673.26049224155 -3211.04691658285 2004.85477990002 -1206.19213668283 399.62315645669 0.493988364147855 1585000 687.001671739189 -3235.92443181349 2045.77366599949 -1190.150765814 566.44642569588 0.495468721530391 1585500 712.551725761282 -3244.16672712188 2121.85736394878 -1122.3093631731 313.32790842955 0.496538584702008 1586000 695.764649762178 -3100.26625437345 2071.86831818538 -1028.39793618806 66.5669392558963 0.484088346696314 1586500 707.734314909157 -3097.07423020366 2107.51193705247 -989.56229315119 231.693346769058 0.469715725240265 1587000 701.158152905722 -3020.98663760041 2087.92924955199 -933.057388048422 343.921380293696 0.46281598307833 1587500 680.493950973641 -3160.72045749878 2026.39478481841 -1134.32567268038 -293.791866386409 0.461421042811571 1588000 714.4697463412 -3083.56403405524 2127.56890171449 -955.995132340756 458.747960328077 0.463859933120338 1588500 716.590279129275 -3133.3540949836 2133.88348625509 -999.470608728507 33.3489282263238 0.467378549262049 1589000 732.127369706697 -3100.39710639411 2180.15028888029 -920.246817513819 -413.152174956373 0.472584623884135 1589500 731.981990478341 -3085.83537150388 2179.71737436321 -906.117997140676 531.03966847022 0.478491479362342 SHAKE stats (type/ave/delta/count) on step 1590000 Bond: 1 0.957213 1.48246e-06 1000 Angle: 1 104.52 0.000109529 500 1590000 722.698948442046 -3152.77590864332 2152.07406035184 -1000.70184829148 80.0966041533295 0.471903470682526 1590500 719.457779465493 -3163.86768910992 2142.42241260184 -1021.44527650807 631.9812231511 0.459343348799992 1591000 709.701794993307 -3050.73847018325 2113.37075677607 -937.367713407178 526.905339685845 0.442310504344132 1591500 686.699961346049 -3034.31152486401 2044.8752239688 -989.436300895212 -215.755912948897 0.428889322509541 1592000 716.206849978884 -3126.94664070293 2132.7416997196 -994.204940983329 -404.382091057102 0.427345511428839 1592500 732.789439165679 -2959.74165527747 2182.12181867412 -777.619836603346 238.746113067359 0.425023595637907 1593000 696.872356639805 -3003.88528380533 2075.16688011488 -928.718403690451 383.449612852437 0.417269659021768 1593500 705.913293861421 -3040.73743522299 2102.08924732996 -938.648187893034 -307.937387710505 0.416473325930096 1594000 697.0707212913 -3057.44750373167 2075.75757617427 -981.689927557396 528.226541027741 0.424592682043004 1594500 702.168182308465 -3095.1489783749 2090.93694464069 -1004.21203373421 241.61899616615 0.428696432190777 1595000 720.512101341496 -3177.85927623008 2145.56200311252 -1032.29727311755 341.339254929388 0.433104914389802 1595500 718.188722248826 -3081.62770769699 2138.64337691488 -942.984330782109 -168.4755615633 0.433848512523048 1596000 754.105102796859 -3157.79181394877 2245.59622510399 -912.195588844787 255.622912121802 0.431910256482066 1596500 715.638757719167 -3047.83048628885 2131.05001797763 -916.780468311224 153.112973836271 0.417920501692683 1597000 710.250005926122 -3070.00444429718 2115.00323532147 -955.001208975717 258.036211672656 0.405762341408041 1597500 692.613919416549 -2955.68297286055 2062.48598123497 -893.19699162558 390.830938802754 0.395120354913657 1598000 693.530761867001 -2921.96200592342 2065.21618149236 -856.745824431067 78.2306902058913 0.390368632076179 1598500 704.412299065908 -2940.86830986005 2097.61954113886 -843.248768721189 299.809047698547 0.388778542473094 1599000 682.87938604661 -3036.12662082081 2033.4982031287 -1002.62841769211 712.034470065773 0.388071124194336 1599500 722.490637317196 -2901.26941841204 2151.45374539326 -749.815673018785 106.561337927112 0.384981177844258 SHAKE stats (type/ave/delta/count) on step 1600000 Bond: 1 0.957214 1.86615e-06 1000 Angle: 1 104.52 0.000142298 500 1600000 710.953552067699 -2864.37270404447 2117.09827559351 -747.274428450964 -85.3535074706167 0.377039123884758 1600500 700.858138348217 -2960.87464419601 2087.03585743024 -873.838786765768 219.54279038356 0.368783265292104 1601000 746.698179393656 -2900.14239436588 2223.53967201586 -676.602722350022 140.69282174866 0.357910595705855 1601500 718.833075982625 -2844.54229314571 2140.56215230426 -703.980140841446 54.9370651662315 0.351262275854946 1602000 707.082621522236 -2850.77312344527 2105.57130542941 -745.201818015858 491.914528768263 0.345688533927703 1602500 698.291885379177 -2628.01143604215 2079.39399430193 -548.617441740224 1.59583429834802 0.338016719604354 1603000 708.168283814178 -2816.72433301855 2108.80422234707 -707.920110671483 141.634132302635 0.334944433705288 1603500 715.942298965133 -2801.70521910306 2131.9539119754 -669.751307127661 437.942492441966 0.339407361614346 1604000 659.850405865001 -2936.69972926702 1964.92183257768 -971.777896689345 401.310107402816 0.351625268866981 1604500 694.314583224369 -2854.04756307199 2067.55026764922 -786.497295422765 78.7694645627464 0.371262652761372 1605000 719.223760648761 -2922.83510931122 2141.72554452668 -781.109564784542 315.252092589661 0.382397089191166 1605500 712.533166562599 -2997.42193494659 2121.80209782427 -875.619837122322 267.498338261891 0.388853707565922 1606000 724.569380232074 -3055.93209033526 2157.64388682752 -898.288203507743 4.64125566569847 0.398988101201072 1606500 681.420853587668 -3058.08444372059 2029.15494252505 -1028.92950119554 550.950160701041 0.403483329769044 1607000 688.929434955493 -3060.41036276345 2051.5142156727 -1008.89614709075 -218.960347439331 0.40137647253877 1607500 684.435663252804 -3059.80536830632 2038.13253089877 -1021.67283740755 234.532319859884 0.406287487119857 1608000 688.841396039514 -3077.461298161 2051.25205081444 -1026.20924734656 2.9840252243484 0.413339243389576 1608500 676.958327021859 -3196.42691339605 2015.86630043332 -1180.56061296272 428.601400432836 0.433774470825895 1609000 704.194995140322 -3143.79859789792 2096.9724471553 -1046.82615074262 899.047053422119 0.450618648733057 1609500 737.483533065554 -3287.27177117181 2196.10002874424 -1091.17174242757 -116.359569187426 0.459452122126476 SHAKE stats (type/ave/delta/count) on step 1610000 Bond: 1 0.957193 1.93895e-06 1000 Angle: 1 104.52 0.000187833 500 1610000 680.996475973036 -3090.04953733485 2027.89121845541 -1062.15831887943 539.296962065465 0.462441934182055 1610500 691.15701529618 -3127.47111046259 2058.14756954553 -1069.32354091706 380.624513670502 0.468007029540713 1611000 690.823450339271 -3133.65226792289 2057.15427006343 -1076.49799785947 781.694659226467 0.473651818445002 1611500 727.685852385074 -3237.0964680798 2166.92420873021 -1070.17225934959 749.970474535436 0.480484310879748 1612000 705.396443529952 -3234.68317105779 2100.55015530023 -1134.13301575756 -154.041154778673 0.481385898488352 1612500 693.11467757904 -3205.09765050589 2063.97715353338 -1141.12049697251 63.6132386749239 0.485691208722408 1613000 706.34060313585 -3258.13633704875 2103.36170138185 -1154.77463566689 351.975155113117 0.498185437958871 1613500 737.910919756474 -3361.13719254362 2197.37271332923 -1163.76447921439 387.84409307682 0.519293339387048 1614000 751.952740240842 -3261.94359520746 2239.1868569497 -1022.75673825775 -497.900186051943 0.53417264528866 1614500 727.107254376777 -3360.47295759614 2165.20124266293 -1195.27171493321 348.531006492746 0.54172466387485 1615000 724.029548541757 -3320.0706529806 2156.03636023544 -1164.03429274516 124.58924955117 0.5345678355708 1615500 702.601891312841 -3301.29375384155 2092.22845599555 -1209.065297846 -87.945896785405 0.524043312710225 1616000 705.913433480436 -3158.24808323616 2102.08966309154 -1056.15842014462 -38.4775099741412 0.509695485137216 1616500 687.740597717905 -3203.05221846418 2047.97406138507 -1155.07815707911 25.5931231543915 0.504259792792768 1617000 703.20494819695 -3189.39596424126 2094.0242564184 -1095.37170782286 477.022845061769 0.49503440772764 1617500 694.100456474754 -3192.74685896769 2066.91263475316 -1125.83422421453 644.207298793713 0.486209694810331 1618000 695.268758690873 -3133.75118686071 2070.39163925342 -1063.35954760729 325.278157168121 0.467200977216975 1618500 675.612750557201 -3044.13493764635 2011.85940349228 -1032.27553415407 -2.09645618458464 0.450985657862296 1619000 689.234855640864 -3117.21077837205 2052.42370632008 -1064.78707205197 442.45048899133 0.446251844460451 1619500 692.729570660803 -2993.13492871939 2062.83037089175 -930.304557827641 -298.807002315341 0.441808950187374 SHAKE stats (type/ave/delta/count) on step 1620000 Bond: 1 0.957198 1.38539e-06 1000 Angle: 1 104.52 0.000113975 500 1620000 680.992683606758 -2996.3065248696 2027.87992543622 -968.426599433378 -379.267015596807 0.440593589453099 1620500 667.152943129793 -3060.42087273893 1986.6675415706 -1073.75333116833 -99.0528358644286 0.443208092251885 1621000 676.43158953721 -3063.34026382798 2014.29776614976 -1049.04249767822 408.591954091761 0.449794964756839 1621500 704.09980296975 -3104.86843959089 2096.68898112635 -1008.17945846453 326.972982808153 0.451518114443636 1622000 712.729765336208 -3144.52818911838 2122.38753540086 -1022.14065371751 145.871987251924 0.440847466846812 1622500 719.531652237207 -3004.16482916549 2142.64239310149 -861.522436064002 -197.598836309266 0.42737915828877 1623000 734.947294354569 -2985.79668948436 2188.54754295117 -797.249146533189 -180.551474841697 0.408873156855293 1623500 719.516950146111 -2864.22502438569 2142.59861278473 -721.626411600956 -24.9832376547424 0.397900926963936 1624000 722.141360497923 -2939.67220856501 2150.41365866799 -789.258549897021 39.2194603796396 0.389504454115329 1624500 691.062491614532 -2751.24282421842 2057.86609416245 -693.376730055963 -44.1070490547022 0.382975258736769 1625000 698.27738652763 -2865.22981097892 2079.35081919785 -785.878991781073 259.723448840282 0.382630130053066 1625500 701.73464154175 -2866.03818543161 2089.64593426886 -776.392251162758 -206.928759463566 0.381506196446299 1626000 687.836019914864 -2863.35754810947 2048.25821239331 -815.099335716161 -32.290480817558 0.38114730774767 1626500 659.47149927006 -2848.83404376191 1963.79351344005 -885.040530321862 292.05316984108 0.382985609157216 1627000 701.439125899984 -2930.12974412736 2088.76593914994 -841.363804977423 101.289607132012 0.384878513946375 1627500 688.450967784059 -2890.24311254855 2050.08942213925 -840.153690409306 117.40321278044 0.384066216420694 1628000 685.652723112477 -2890.24634041045 2041.75672733568 -848.489613074774 -303.965478245651 0.377546404463074 1628500 730.196121155103 -2876.34925821935 2174.39936047374 -701.949897745612 28.6699023228639 0.370220991217872 1629000 714.668714573826 -2854.82774609204 2128.16139513542 -726.666350956623 424.130792626915 0.36532436200515 1629500 716.388925931419 -2863.22857233688 2133.28389081495 -729.94468152193 54.3026085480209 0.36500455688321 SHAKE stats (type/ave/delta/count) on step 1630000 Bond: 1 0.957191 2.09103e-06 1000 Angle: 1 104.52 0.000275611 500 1630000 690.470797241412 -2875.42650996993 2056.10412935706 -819.322380612869 314.214429126937 0.36663742545399 1630500 695.523711658962 -2918.72417002283 2071.15084565661 -847.573324366215 -542.205816301521 0.371098952900579 1631000 730.432280593916 -2802.53907915655 2175.10260295593 -627.436476200625 362.065299606374 0.384027725448434 1631500 693.491551389127 -2966.11506828953 2065.09941938483 -901.015648904699 -201.778272442956 0.400205434628943 1632000 681.072598227393 -2927.84801771249 2028.11789753025 -899.730120182244 10.1740852655914 0.413176060893926 1632500 701.402999379748 -2992.24951909977 2088.65836054164 -903.591158558128 203.932868909883 0.423539213464407 1633000 703.234456690401 -2996.71913144759 2094.11212767303 -902.607003774567 -108.973972210679 0.4313790544527 1633500 730.427950960071 -2966.09273760968 2175.08971004567 -791.003027564016 129.077351263957 0.445080254578703 1634000 676.856477582033 -3143.98628159338 2015.56301019334 -1128.42327140004 -91.8838382791276 0.458495238886398 1634500 715.321785243645 -3186.72569002868 2130.10612807176 -1056.61956195692 -136.045554730501 0.468543847126398 1635000 715.999709472717 -3134.22424369869 2132.12487066356 -1002.09937303512 -173.280500170242 0.476145985620059 1635500 731.675247281428 -3173.84788171286 2178.80394550228 -995.043936210574 -60.2726683705411 0.484625186953115 1636000 708.866448022576 -3136.97323449623 2110.88323614112 -1026.08999835511 303.820304962074 0.484977109358832 1636500 727.438997508965 -3215.47765923449 2166.18911706211 -1049.28854217238 385.160876795656 0.49426630933382 1637000 707.001180872049 -3233.56168542201 2105.32878907997 -1128.23289634205 555.296659664353 0.508826457932643 1637500 701.056770261951 -3423.42700569451 2087.62734935095 -1335.79965634356 499.438294669853 0.533237441837125 1638000 706.708560781749 -3403.32265692635 2104.45741641887 -1298.86524050747 346.10954561581 0.554371981563184 1638500 710.779546553704 -3349.02785944515 2116.58011688602 -1232.44774255913 359.323092860758 0.557979154398879 1639000 681.0833836507 -3400.17017328931 2028.15001467914 -1372.02015861018 195.881275006895 0.55537135364473 1639500 705.275549376325 -3249.89206569793 2100.19015315462 -1149.70191254331 259.638280121365 0.544818232960997 SHAKE stats (type/ave/delta/count) on step 1640000 Bond: 1 0.95722 2.30185e-06 1000 Angle: 1 104.52 0.000178855 500 1640000 692.787203204989 -3280.70884389797 2063.001990767 -1217.70685313097 915.914127478524 0.5320777671019 1640500 662.704138334583 -3347.54998469836 1973.41976056859 -1374.13022412977 227.652043818938 0.516003289603893 1641000 708.283313634147 -3230.2606575688 2109.14676150844 -1121.11389606036 354.565207194174 0.514844161276066 1641500 689.167107329846 -3177.53010159218 2052.22196341857 -1125.30813817361 200.18834112009 0.512812005436731 1642000 729.866638151848 -3301.90357466578 2173.41821635258 -1128.4853583132 -33.6424965472691 0.514973321577425 1642500 689.241365033636 -3283.24846904624 2052.44309018021 -1230.80537886602 357.404967911595 0.519303650904929 1643000 682.422694599918 -3327.34690581114 2032.1382539851 -1295.20865182604 -421.861401756241 0.512635110755794 1643500 682.919107404129 -3302.08521961957 2033.61648654857 -1268.468733071 135.849772208839 0.511692734550399 1644000 699.937007123014 -3184.95081271695 2084.292885934 -1100.65792678295 786.67711387573 0.523266256182989 1644500 689.247986925636 -3396.11838416067 2052.46280904383 -1343.65557511684 73.9490762900624 0.545156769820607 1645000 701.417586733965 -3448.96625131615 2088.70179919157 -1360.26445212458 479.267998150374 0.571922397231127 1645500 697.19799647597 -3499.00982127939 2076.1365799407 -1422.87324133869 381.508816237395 0.58263004074575 1646000 712.247392484563 -3563.67195582363 2120.95111141868 -1442.72084440495 -678.725204755639 0.584038892969418 1646500 717.155461759764 -3590.52313664706 2135.56650361807 -1454.95663302899 -190.312817535469 0.588652643623134 1647000 716.222459805654 -3476.72236824315 2132.78818311819 -1343.93418512496 580.747614690335 0.586295115336053 1647500 696.531125817287 -3448.47360701011 2074.15075299401 -1374.3228540161 -35.020418136096 0.570189061487051 1648000 681.920764566715 -3405.79473860744 2030.64359205582 -1375.15114655161 181.406723014555 0.547397560670495 1648500 690.624000346175 -3327.85495353461 2056.56034204208 -1271.29461149253 628.530112015665 0.532645989495248 1649000 710.967089693186 -3333.13141232421 2117.13858833052 -1215.99282399369 23.0397308338914 0.526990763023466 1649500 726.930993785942 -3333.29970355475 2164.67636872169 -1168.62333483306 91.5277925604981 0.524062102407958 SHAKE stats (type/ave/delta/count) on step 1650000 Bond: 1 0.957208 2.11121e-06 1000 Angle: 1 104.52 0.000167439 500 1650000 703.234245992539 -3338.2829423808 2094.11150025077 -1244.17144213002 344.140146036794 0.525308926452236 1650500 706.868348479603 -3194.56970097025 2104.93323689773 -1089.63646407252 85.0861704559981 0.520461335280032 1651000 692.377170825851 -3373.47974688705 2061.78098435907 -1311.69876252797 -447.978232784222 0.507849653542445 1651500 679.762527792491 -3230.32138291502 2024.21673148281 -1206.10465143221 586.119552463729 0.504225824810451 1652000 728.993931621596 -3334.74259421807 2170.8194453289 -1163.92314888917 158.419668696726 0.515188732885744 1652500 701.684063812597 -3371.77514236349 2089.49532242809 -1282.2798199354 232.511834202294 0.54094693594986 1653000 702.119103206216 -3394.06494927532 2090.79079545494 -1303.27415382038 202.540855712504 0.552988379096232 1653500 739.144044227601 -3368.02678318533 2201.04474743584 -1166.98203574949 -92.2158662389979 0.559176350428362 1654000 763.028578366682 -3460.25653859746 2272.16881157779 -1188.08772701967 608.609821509183 0.55644295842576 1654500 699.261536807934 -3326.41654921595 2082.28145067904 -1244.13509853691 1022.4701033362 0.544152753198121 1655000 690.603159605905 -3284.02825295871 2056.49828187632 -1227.52997108238 -144.246657504469 0.537771784198885 1655500 705.456640533834 -3370.23231409599 2100.72941169855 -1269.50290239744 383.316871579361 0.538055294142617 1656000 724.972043369116 -3307.25534406521 2158.84294889085 -1148.41239517436 521.364936289384 0.53404251503211 1656500 719.523448900903 -3263.204334505 2142.61796496678 -1120.58636953823 487.5449219354 0.526895573707119 1657000 674.843562324673 -3420.07769322542 2009.56889228243 -1410.50880094298 -63.2819903706802 0.520520900613554 1657500 686.931214374975 -3319.77475870252 2045.56385600016 -1274.21090270235 213.160513252134 0.52556866535871 1658000 718.395496878746 -3385.73049389629 2139.25911645394 -1246.47137744235 748.380010403022 0.53422600737095 1658500 695.236940219229 -3267.3388126093 2070.29688927819 -1197.04192333111 99.2702357545094 0.542324019160855 1659000 735.926091099506 -3425.4374209194 2191.46223251822 -1233.97518840118 742.657540511975 0.559146589827114 1659500 684.757055608041 -3382.34639052307 2039.08958245169 -1343.25680807137 -113.976907294315 0.568034377911732 SHAKE stats (type/ave/delta/count) on step 1660000 Bond: 1 0.95722 2.75178e-06 1000 Angle: 1 104.52 0.000195859 500 1660000 690.115888832878 -3407.41557918062 2055.04727272063 -1352.36830645999 257.223173595976 0.564801726329518 1660500 684.574263941479 -3415.63294961761 2038.54526008218 -1377.08768953543 -415.808941033456 0.551380530554036 1661000 687.296954261456 -3362.77110966326 2046.65296692834 -1316.11814273492 448.453658234712 0.539627798914284 1661500 682.013014541291 -3348.55468215154 2030.9182967275 -1317.63638542404 -165.519696596025 0.530298264340878 1662000 644.668299461803 -3315.7417982695 1919.7121122062 -1396.0296860633 110.734052428494 0.52552876181383 1662500 687.012846126131 -3320.38731244096 2045.80694141566 -1274.5803710253 -161.856805696843 0.52012221771232 1663000 688.770162631951 -3248.07078991443 2051.03992989054 -1197.03086002389 362.800200190163 0.515067889407964 1663500 697.544609040712 -3373.09157990202 2077.16873297092 -1295.9228469311 138.166410854618 0.498964162484458 1664000 689.130810813577 -3230.90128335945 2052.11387859112 -1178.78740476833 -390.512583651523 0.480998945977919 1664500 698.939849009154 -3177.11331046017 2081.3235193457 -1095.78979111447 317.074158291403 0.466315752272218 1665000 720.588296765106 -3065.69384942369 2145.7889000729 -919.90494935079 38.8930387798242 0.459185846480511 1665500 714.400268533739 -3088.6858308562 2127.3620086679 -961.323822188302 18.537192853549 0.457145506450121 1666000 673.206956631129 -3097.20054740227 2004.69535999393 -1092.50518740834 -32.9511068851171 0.462320427244558 1666500 715.407813908496 -3204.92719248511 2130.36230674543 -1074.56488573969 281.122878153065 0.471850987379328 1667000 726.523790999585 -3144.79080195392 2163.46378835789 -981.327013596039 916.729160172814 0.47729972925342 1667500 682.445605602208 -3193.7738921356 2032.20647903764 -1161.56741309796 40.9840002328705 0.482160550777051 1668000 697.711414033042 -3224.32523414764 2077.66544975445 -1146.65978439319 849.97319526286 0.493634721926947 1668500 707.600894581897 -3193.25223069629 2107.11463410075 -1086.13759659554 489.106209538583 0.496343600928742 1669000 721.496801171131 -3215.39828512351 2148.49427105779 -1066.90401406573 327.007697585519 0.503934524217528 1669500 729.960510301248 -3217.96858744464 2173.69775158388 -1044.27083586076 63.3534533290507 0.520830693569487 SHAKE stats (type/ave/delta/count) on step 1670000 Bond: 1 0.957167 1.58963e-06 1000 Angle: 1 104.52 0.000115742 500 1670000 723.327202314078 -3330.45994930166 2153.94489310209 -1176.51505619957 -2.23706168129338 0.547084821334206 1670500 705.380421889814 -3526.5886777851 2100.50244559175 -1426.08623219334 683.365019055758 0.566498071194407 1671000 727.007014920795 -3456.98119532091 2164.90274667991 -1292.078448641 -414.117847727573 0.569815033538736 1671500 716.315970315485 -3469.72443122452 2133.06664144861 -1336.65778977591 87.1143768759441 0.56591075976908 1672000 709.211362001123 -3399.25378786751 2111.91033107171 -1287.34345679581 164.400560693193 0.561172426375795 1672500 739.508293699034 -3444.76764362815 2202.12942016252 -1242.63822346564 321.619485101517 0.55967072114398 1673000 701.793607536082 -3300.37116520973 2089.82152493094 -1210.54964027879 196.7531544875 0.542232751111986 1673500 724.714422051457 -3323.07451858574 2158.07579659829 -1164.99872198745 -5.96905195106075 0.524242069836249 1674000 692.795015283044 -3318.12927426661 2063.02525380146 -1255.10402046516 636.592508053831 0.518918790067209 1674500 711.570172934525 -3293.23535256627 2118.93446724071 -1174.30088532556 458.517099302498 0.510258728027179 1675000 740.602817302547 -3337.91169592709 2205.38872455287 -1132.52297137422 263.30335553084 0.506225397437658 1675500 702.851109669633 -3236.45601505068 2092.97058570554 -1143.48542934514 138.934152003963 0.504692343921873 1676000 683.852416677441 -3212.15055364824 2036.39572219255 -1175.75483145569 -151.412344936604 0.496286983452336 1676500 708.25270603062 -3307.85556065571 2109.05561729169 -1198.79994336401 184.209583475433 0.488542176578714 1677000 709.900378835037 -3230.51261346088 2113.96210554655 -1116.55050791433 306.357194937318 0.479270551391435 1677500 685.63294466929 -3113.62353332413 2041.69783050923 -1071.9257028149 104.925234879976 0.470400330204397 1678000 728.407632670939 -3071.7683986331 2169.07354717028 -902.694851462815 482.834497053746 0.461147758202643 1678500 727.169443408163 -3112.20607172721 2165.38643097899 -946.819640748217 150.656152645127 0.450997302742397 1679000 698.709463090732 -3045.17640078037 2080.63746942135 -964.538931359026 38.15933904325 0.439145094926088 1679500 679.272290642561 -3095.58580218759 2022.75688896323 -1072.82891322436 -399.625589070688 0.428566370738821 SHAKE stats (type/ave/delta/count) on step 1680000 Bond: 1 0.957219 1.26131e-06 1000 Angle: 1 104.52 0.000119453 500 1680000 720.561389384884 -3019.83835443747 2145.70877448931 -874.129579948161 152.107582859984 0.417962490430001 1680500 698.119852865628 -2929.11635489859 2078.88171085286 -850.234644045735 -536.587561816057 0.40241711999275 1681000 702.259350734407 -2949.44480579917 2091.20842864522 -858.23637715395 -363.205818074234 0.38941290187233 1681500 698.22794132289 -2913.37375331503 2079.20357982139 -834.170173493641 497.256798080761 0.384571711682304 1682000 694.152524560046 -3015.47608043462 2067.06768462001 -948.408395814608 -586.150469916393 0.38136814547936 1682500 711.613204181751 -2813.66704900518 2119.06260694693 -694.604442058248 404.978435812225 0.382559442347672 1683000 704.913354212806 -2916.2831518773 2099.11159780612 -817.171554071178 -144.051947933422 0.379029066050981 1683500 705.486000607593 -2768.92711802501 2100.81684098467 -668.110277040334 157.476362019938 0.37625605879887 1684000 670.489780710942 -2735.13256584153 1996.60407408871 -738.528491752822 385.052942473854 0.377454575177492 1684500 695.281301352026 -2868.78045934115 2070.42898915655 -798.351470184599 329.616755270639 0.387511501322736 1685000 727.723323950364 -2968.29002449258 2167.035792653 -801.254231839585 74.5992349001559 0.404699623430119 1685500 747.87754224908 -3067.8292261032 2227.05161321125 -840.777612891945 323.114696032213 0.416361562365981 1686000 724.603688316074 -3049.70891824089 2157.74605044322 -891.962867797668 115.811487476454 0.42081070527039 1686500 703.172787101046 -2982.80753067268 2093.92848616663 -888.879044506053 93.6433409242391 0.422833842089275 1687000 701.717360448903 -3070.09596583944 2089.59447412528 -980.501491714166 -55.9422845003531 0.426730868313464 1687500 724.389270759518 -2869.97002060647 2157.10755157375 -712.862469032715 351.401455794478 0.436063272398041 1688000 682.386040044797 -3093.61394328772 2032.02910297909 -1061.58484030864 -61.0954987021543 0.44900477229887 1688500 704.659972475038 -3180.83171656283 2098.35707025853 -1082.4746463043 226.862083323459 0.471883786706666 1689000 708.689619121136 -3168.11240473519 2110.35666986795 -1057.75573486724 545.607230936362 0.485026064508486 1689500 722.160197694412 -3226.09503027616 2150.46975262249 -1075.62527765366 22.0694111396745 0.489661333231138 SHAKE stats (type/ave/delta/count) on step 1690000 Bond: 1 0.957209 2.08179e-06 1000 Angle: 1 104.52 0.000138636 500 1690000 721.020983495621 -3181.65974188566 2147.07736727077 -1034.58237461489 97.1747896136092 0.487704029074392 1690500 716.617774123128 -3121.75768103669 2133.96536165173 -987.792319384954 510.135990113497 0.481037207934059 1691000 720.899627733674 -3175.32805730104 2146.7159905344 -1028.61206676664 191.174036344787 0.478334035761021 1691500 688.746974888012 -3141.74835185848 2050.97088074863 -1090.77747110985 743.423547122978 0.480123280230716 1692000 688.30973108155 -3183.47135234738 2049.66884335676 -1133.80250899062 -17.0798552259433 0.475393997264558 1692500 713.423293538166 -3220.83823549383 2124.45274395938 -1096.38549153445 585.21425808415 0.46958057651766 1693000 686.230021763609 -3118.06839697294 2043.4758241392 -1074.59257283374 327.153914374425 0.467423275244699 1693500 703.415319821109 -3056.6537557245 2094.65070719208 -962.003048532425 11.3167517438581 0.468778753024742 1694000 702.290953251816 -3069.90007606817 2091.30253554561 -978.597540522552 99.0552571297305 0.467542543766896 1694500 695.235857576111 -3190.61183776142 2070.29366535186 -1120.31817240956 161.083360945773 0.463367450690248 1695000 739.786178749034 -3119.12108843284 2202.95691438975 -916.16417404309 369.733645201847 0.455518194149133 1695500 714.962991068572 -3079.63072952375 2129.0377002861 -950.593029237645 -177.612083564349 0.434279352844424 1696000 699.427209335706 -3028.54290689519 2082.77479517649 -945.768111718699 77.3851304067048 0.421330105411229 1696500 690.867903733035 -2905.78208833225 2057.28664467919 -848.495443653055 -198.093950648152 0.415024361526967 1697000 697.871960468371 -2937.95409235307 2078.14352962395 -859.810562729127 236.457428417269 0.412724922216632 1697500 722.459283190561 -3013.06589812162 2151.36037815817 -861.705519963447 614.083681129327 0.414441926323515 1698000 737.701182079529 -3023.89175439581 2196.7481503421 -827.143604053709 258.550167260351 0.415318902260481 1698500 719.04233311267 -2962.81546338773 2141.18528430478 -821.630179082951 -262.861176345746 0.413516566912267 1699000 705.130272288355 -2973.42075851322 2099.75754279417 -873.663215719047 424.029880763141 0.414326685197598 1699500 704.372593765467 -2992.40623043069 2097.50130553423 -894.904924896462 -33.3733192510832 0.414524241417277 SHAKE stats (type/ave/delta/count) on step 1700000 Bond: 1 0.957203 1.60555e-06 1000 Angle: 1 104.52 0.00010914 500 1700000 732.670387334152 -2868.13916022744 2181.76730264913 -686.371857578309 438.313556237547 0.414581047607773 1700500 703.563334118957 -3006.04277704202 2095.09146849614 -910.951308545879 -13.740626964613 0.412767372864922 1701000 706.469885971994 -2953.88624748436 2103.74668359155 -850.139563892809 755.12748779635 0.411329828659787 1701500 749.006152143305 -2940.21323954085 2230.41242075477 -709.800818786076 346.416998868353 0.409374464390629 1702000 699.384791995007 -2930.84999211717 2082.64848357908 -848.201508538087 108.749038332839 0.396290164382385 1702500 722.149688275107 -2780.57242663628 2150.43845736639 -630.133969269891 -47.756909341361 0.376121812871711 1703000 697.888101973387 -2751.07275366923 2078.19159626956 -672.88115739967 712.070367150737 0.365481542128928 1703500 689.004924717466 -2723.41648366524 2051.73901129322 -671.677472372024 17.1650367906171 0.361951129847888 1704000 682.981013478789 -2855.75735903841 2033.80083226782 -821.956526770583 40.5536442544294 0.363136327572608 1704500 731.238027347927 -2862.81856739634 2177.50197920001 -685.316588196325 280.441294702586 0.368683680326241 1705000 715.374513780304 -2943.08478445498 2130.26314465 -812.821639804977 213.732356402201 0.377384098596869 1705500 711.043666935353 -2975.48873886964 2117.36662228136 -858.122116588274 384.378915822473 0.384323773674815 1706000 708.95628733974 -2974.01735055514 2111.15076228667 -862.866588268463 242.013389338353 0.390996501391333 1706500 658.65722190644 -2951.89884843892 1961.36873449723 -990.530113941686 44.2741032767457 0.394169627374146 1707000 686.157768387129 -2887.27211091177 2043.26066592203 -844.011444989737 315.677494164134 0.40628642646365 1707500 704.210766657723 -3014.45434543715 2097.01941204097 -917.43493339618 -470.954818713136 0.423190126875603 1708000 688.940797295767 -3069.64886388784 2051.5480507818 -1018.10081310604 11.0490679912283 0.454120249625021 1708500 684.579414542347 -3148.19807315258 2038.56059769205 -1109.63747546053 -61.4119296435681 0.465976257569356 1709000 705.53242841895 -3267.75898772824 2100.95509507888 -1166.80389264936 472.154375492694 0.471583713603066 1709500 728.460066724989 -3153.39836167565 2169.2296868296 -984.168674846052 392.026154270929 0.471552669679059 SHAKE stats (type/ave/delta/count) on step 1710000 Bond: 1 0.957217 1.88516e-06 1000 Angle: 1 104.52 0.000164574 500 1710000 714.867583015643 -3161.15413921766 2128.75359139637 -1032.40054782129 -40.0530189207062 0.463759098870029 1710500 701.111099152612 -3060.46360853847 2087.78913151013 -972.674477028337 433.583989578978 0.449848308103083 1711000 697.4059656241 -2961.22396725909 2076.75587655101 -884.468090708077 338.504796765599 0.433684447543464 1711500 706.338296933317 -2973.86033147035 2103.35483390452 -870.505497565833 807.830578617062 0.425556988907783 1712000 695.259904167581 -3023.74628313388 2070.36527199506 -953.381011138821 164.671952538387 0.425894352525508 1712500 735.02715131989 -3043.66818282277 2188.78534335752 -854.882839465253 270.331132862469 0.432494246700975 1713000 717.092552147212 -3197.55108157068 2135.37916953434 -1062.17191203634 389.083643362689 0.440526392507011 1713500 691.61718640899 -3036.51207090687 2059.51788054064 -976.994190366232 633.212947957764 0.43823676383224 1714000 669.768848160472 -2988.74808934108 1994.45726005989 -994.29082928119 297.126339019855 0.436100829699874 1714500 694.111032511089 -3028.36065605017 2066.94412838341 -961.416527666765 443.992981459924 0.435107914492438 1715000 715.793084455056 -2976.50539174836 2131.50957664427 -844.995815104095 -3.7172559064177 0.434890587287094 1715500 743.336197915188 -3013.48786133382 2213.52826526511 -799.959596068717 40.9094920036509 0.435830644738339 1716000 675.097003481134 -3080.60270166424 2010.32359676875 -1070.27910489549 -126.185087373782 0.440737795594825 1716500 690.719106002807 -3092.83767138684 2056.84355044728 -1035.99412093956 -53.690067565056 0.443002445601862 1717000 711.165152012256 -3122.27422520639 2117.72838409558 -1004.54584111081 11.2506403341718 0.447356545786596 1717500 741.078522986681 -3000.87369967502 2206.8052948487 -794.068404826327 215.688102464206 0.445894046640287 1718000 725.227397805824 -2984.71083811544 2159.60335079903 -825.107487316408 134.903737826194 0.449240992277131 1718500 726.369068532995 -3109.58997345292 2163.0030512728 -946.586922180124 425.89185726778 0.460295585229182 1719000 726.004625870074 -3256.67784930053 2161.91780325487 -1094.76004604566 13.7614019714259 0.472674989252752 1719500 686.631318830622 -3235.64848756579 2044.67081827926 -1190.97766928653 1061.12797615485 0.484691253530798 SHAKE stats (type/ave/delta/count) on step 1720000 Bond: 1 0.957195 1.24894e-06 1000 Angle: 1 104.52 0.000104789 500 1720000 687.282458038417 -3106.76747901132 2046.60979965151 -1060.15767935982 -34.9539494783934 0.490635460146392 1720500 696.734973505948 -3175.00949427935 2074.7577766018 -1100.25171767755 325.167135198386 0.49321473021601 1721000 680.656486354705 -3309.91654502966 2026.87878742867 -1283.03775760099 263.211945722817 0.495323627622847 1721500 696.528967106481 -3305.93565167447 2074.14432472185 -1231.79132695262 69.035978778806 0.507714934206249 1722000 704.647628838488 -3297.14520783746 2098.32031301668 -1198.82489482078 -337.724843678345 0.525399110118923 1722500 696.23547551618 -3367.19088422001 2073.27035688257 -1293.92052733743 527.574451033944 0.538432943770397 1723000 686.906409111907 -3354.33764960705 2045.48999016249 -1308.84765944455 522.623814526166 0.533463330292131 1723500 672.101203295565 -3340.46981341456 2001.40261537911 -1339.06719803545 -181.845516981323 0.518630673178189 1724000 707.308941265949 -3322.56557270393 2106.24524697982 -1216.32032572412 122.423279734158 0.502893501132944 1724500 692.452066293507 -3200.50610137697 2062.0040102726 -1138.50209110437 10.561061443636 0.487357061072557 1725000 729.683150966189 -3269.4405831162 2172.87182284597 -1096.56876027023 107.567586564019 0.4901318802387 1725500 702.304154065902 -3189.04121754915 2091.34184531579 -1097.69937223336 105.470770490139 0.497563258445141 1726000 706.425031960846 -3199.62423758553 2103.61311600562 -1096.01112157991 467.41604707959 0.499483394508375 1726500 715.573242796851 -3262.21156372748 2130.8549257263 -1131.35663800118 239.598030690504 0.499145673079865 1727000 707.962009584174 -3453.45140392066 2108.18997291351 -1345.26143100714 -11.3925433349289 0.496158231817765 1727500 696.231593184778 -3334.31685767786 2073.2587959626 -1261.05806171526 850.932541703945 0.48924351195331 1728000 705.710391560241 -3114.24053805226 2101.48503892465 -1012.75549912761 204.274688401689 0.469859261386449 1728500 714.660861886366 -3042.19851234986 2128.13801117309 -914.06050117677 544.787774555755 0.455291277256797 1729000 676.045308065464 -3153.28163128265 2013.14748588835 -1140.1341453943 -99.0899161570243 0.453848632111207 1729500 717.416956996923 -3237.08734975011 2136.34519178139 -1100.74215796872 -84.5579701618224 0.46390477281936 SHAKE stats (type/ave/delta/count) on step 1730000 Bond: 1 0.957208 1.38856e-06 1000 Angle: 1 104.52 0.000110435 500 1730000 695.189388947682 -3150.45665763556 2070.15528971138 -1080.30136792418 -379.795603852662 0.463340383861172 1730500 677.379695479889 -3164.76975833147 2017.12106374844 -1147.64869458303 92.0231112392778 0.462880461764189 1731000 683.164700089201 -3087.39273466541 2034.34781962729 -1053.04491503812 506.774963972832 0.46853103573082 1731500 694.334820973976 -3094.59011669966 2067.61053221175 -1026.9795844879 855.556934323215 0.477402364859813 1732000 711.462728882718 -3193.11760964355 2118.61451720158 -1074.50309244198 140.837353324901 0.479539415065491 1732500 700.658715777189 -3310.19185317757 2086.44201106713 -1223.74984211044 -368.762175587459 0.491547460340719 1733000 700.455152317728 -3256.79964786473 2085.83583384536 -1170.96381401936 241.642206406714 0.512554198395263 1733500 707.92277529177 -3296.8678853453 2108.07313989039 -1188.79474545491 228.783932765035 0.525748397623721 1734000 690.848408214012 -3395.70959136292 2057.2285903526 -1338.48100101032 189.069590454772 0.535506831741049 1734500 717.976258955872 -3529.90319168444 2138.01069750871 -1391.89249417573 -642.601128888706 0.544918301577748 1735000 700.654201815555 -3312.29575414956 2086.42856926019 -1225.86718488938 525.532689123968 0.552556020092463 1735500 709.650517503383 -3430.35663432972 2113.21806116722 -1317.1385731625 299.574371562349 0.562136186853472 1736000 721.907349461498 -3554.32515833063 2149.71681376125 -1404.60834456938 271.684175158736 0.567702525176443 1736500 722.526282593931 -3465.14404311384 2151.55989094058 -1313.58415217326 376.555715872901 0.55721236564018 1737000 714.396754942404 -3313.9504118596 2127.35154579289 -1186.59886606671 88.0964730703829 0.539424003379125 1737500 731.417852123354 -3332.83090354257 2178.03746667435 -1154.79343686822 461.303667367987 0.516583803181225 1738000 722.426869893862 -3257.14978162633 2151.2638568955 -1105.88592473083 -87.8015531581795 0.497006228628553 1738500 723.51973370029 -3179.10385771727 2154.51821869356 -1024.5856390237 -461.972097809859 0.488812542852129 1739000 684.443658673483 -3235.64615042132 2038.15633989626 -1197.48981052507 609.876506771978 0.487867962347238 1739500 723.452316409644 -3122.34336661633 2154.3174615142 -968.025905102135 285.9186764362 0.482037006149377 SHAKE stats (type/ave/delta/count) on step 1740000 Bond: 1 0.957211 3.96205e-06 1000 Angle: 1 104.52 0.000355101 500 1740000 726.8036273089 -3043.84027529605 2164.29709310216 -879.543182193882 313.314345333532 0.476287709042816 1740500 721.700582159162 -3111.11613919309 2149.10109604249 -962.015043150604 272.573631997836 0.467012514887014 1741000 711.5999422561 -3112.69290087146 2119.02311519695 -993.669785674511 -352.063856197826 0.454138646627577 1741500 711.547024996081 -3064.59077645015 2118.86553663276 -945.725239817391 281.755129317759 0.44422690339283 1742000 708.660059123445 -2985.87277708673 2110.26864524249 -875.604131844235 898.029480931713 0.439384826331233 1742500 717.544619956674 -3052.10656544088 2136.7253502758 -915.381215165086 -254.727040076015 0.422133612974315 1743000 667.540523518001 -2969.17203311858 1987.82168978343 -981.350343335145 -38.0482982796049 0.404093794360959 1743500 704.226912733803 -2967.54209729387 2097.06749229843 -870.474604995431 214.802104371196 0.395750374956882 1744000 705.928738974814 -2946.03195605196 2102.13524024023 -843.896715811725 12.3836859117925 0.39172291016956 1744500 710.79265601838 -2922.4711404312 2116.61915463326 -805.851985797941 249.773035496728 0.393634260852391 1745000 720.553170135768 -2952.82495316098 2145.68429896896 -807.14065419202 205.177129073526 0.392274131997444 1745500 716.823074831921 -2898.20145790591 2134.57671210536 -763.624745800549 22.9851043721404 0.390912886121107 1746000 702.349423294103 -2827.38660225108 2091.4766493472 -735.909952903879 71.1546659011657 0.395891754625294 1746500 725.957450498372 -3101.34812229667 2161.77732305361 -939.570799243067 545.386174636444 0.410377408593713 1747000 732.835127192197 -3144.16220789636 2182.2578698154 -961.904338080963 109.806380408196 0.436589499008523 1747500 716.953349669879 -3229.76319743456 2134.96464832706 -1094.7985491075 58.9085353609641 0.445980775909511 1748000 729.825456138004 -3228.94076517922 2173.29558334759 -1055.64518183163 216.593224887319 0.444193675631149 1748500 690.68231908891 -3112.44600364842 2056.73400529943 -1055.71199834898 124.698487555486 0.440729310491275 1749000 706.82264873724 -3080.8630418387 2104.79715086866 -976.065890970041 -565.046837703909 0.43740610795083 1749500 698.436522505432 -3097.60837648404 2079.82469896567 -1017.78367751837 119.324180984759 0.443806992962537 SHAKE stats (type/ave/delta/count) on step 1750000 Bond: 1 0.957187 4.16093e-06 1000 Angle: 1 104.52 0.000221402 500 1750000 714.470309220166 -3160.49539867446 2127.57057787193 -1032.92482080253 118.33044173668 0.455831451315213 1750500 745.790258267174 -3262.2531464044 2220.83603793785 -1041.41710846655 241.785574175399 0.464333779132838 1751000 704.784113070855 -3175.95934187287 2098.72673975462 -1077.23260211825 208.946317880636 0.471903290810669 1751500 697.474735865121 -3331.77735748279 2076.96066258556 -1254.81669489723 216.506082257556 0.495219553159766 1752000 719.876171823107 -3304.82921424691 2143.66831359812 -1161.1609006488 217.233712683411 0.50936569532034 1752500 699.488419836037 -3290.48900430748 2082.95706959417 -1207.53193471331 448.030026945065 0.509329556526431 1753000 681.727916692702 -3264.34463724382 2030.06932401773 -1234.27531322609 62.3639179074633 0.506112210315453 1753500 689.5739888797 -3355.57856877615 2053.43358719493 -1302.14498158122 164.938617674649 0.501555214734507 1754000 676.758827115566 -3314.6968500058 2015.272223779 -1299.4246262268 -160.075154257098 0.493224908007877 1754500 691.249538711385 -3173.55269823131 2058.42308847671 -1115.1296097546 370.91476324989 0.480088320311996 1755000 677.959229137008 -3117.4099425975 2018.84681601814 -1098.56312657936 571.611141553947 0.460120467517721 1755500 679.66550840843 -2967.74375210991 2023.92782432411 -943.815927785806 351.845496597545 0.445080894660815 1756000 706.57819316091 -3001.47787928169 2104.0692039056 -897.408675376091 146.910314780629 0.437216962449026 1756500 698.429894039321 -3032.89811817515 2079.80496052547 -953.09315764968 26.3953771000065 0.430168964975331 1757000 703.592902444544 -3175.82977804637 2095.17951792065 -1080.65026012572 -719.297789265946 0.429810061239294 1757500 698.133673194268 -3015.08753642784 2078.92286543159 -936.16467099625 45.567044319533 0.434529323628924 1758000 730.127563506055 -3129.31029936433 2174.19520750178 -955.115091862554 339.035860800468 0.446595348414639 1758500 687.665901647197 -3222.04949534267 2047.7516292416 -1174.29786610106 554.63232261453 0.462550625508731 1759000 702.758785548139 -3219.19723814251 2092.695660237 -1126.50157790551 111.809258549891 0.470357376996846 1759500 704.738199978318 -3197.42954732017 2098.59001840517 -1098.839528915 -94.3066814116862 0.476367934201467 SHAKE stats (type/ave/delta/count) on step 1760000 Bond: 1 0.957194 1.88497e-06 1000 Angle: 1 104.52 0.000131369 500 1760000 704.322090565626 -3213.7674816798 2097.35091562903 -1116.41656605076 -161.717582296654 0.482064571311013 1760500 689.608479159719 -3271.71251625534 2053.53629335926 -1218.17622289608 248.621638729189 0.483836778493407 1761000 723.697360436905 -3198.06495396409 2155.04716078365 -1043.01779318044 302.621426476587 0.487830515155648 1761500 721.252557013708 -3171.37476999586 2147.76695366412 -1023.60781633174 582.699245922043 0.499601482089349 1762000 698.328009994843 -3248.33517375372 2079.50156723874 -1168.83360651498 801.772162258267 0.511829782656844 1762500 726.055290101172 -3335.66341880997 2162.06867268365 -1173.59474612632 -118.216966551795 0.528013321532835 1763000 718.688356749296 -3344.20474054151 2140.13120313967 -1204.07353740184 135.032325541963 0.542238132707169 1763500 702.599015605181 -3419.55153786804 2092.21989262919 -1327.33164523885 -66.1334212579844 0.541022319358155 1764000 718.922359453428 -3314.13387376714 2140.82802323426 -1173.30585053288 151.115162449959 0.528421336255599 1764500 755.770545193052 -3366.16096532957 2250.55562816882 -1115.60533716075 427.047684098176 0.512739399728056 1765000 671.039277856088 -3069.02900611876 1998.24038275479 -1070.78862336397 312.443026276935 0.499879733679106 1765500 685.6929145101 -3162.78991034262 2041.87641045471 -1120.91349988791 -31.7076981416286 0.496116297392687 1766000 697.428193537039 -3204.81846779127 2076.8220674801 -1127.99640031117 -108.980429152313 0.504212550136885 1766500 708.998747548969 -3295.09059955236 2111.27720153925 -1183.81339801311 -391.108194686684 0.51433096491559 1767000 706.67984351174 -3361.04298488385 2104.37190129255 -1256.67108359131 154.286402748078 0.526327843284989 1767500 713.419752369974 -3480.22904250191 2124.4421989652 -1355.78684353671 448.341967858864 0.530140131314624 1768000 700.241586154669 -3345.92374886687 2085.19987028034 -1260.72387858653 163.911145413728 0.529031499059726 1768500 694.746062365667 -3354.21649851046 2068.83513885261 -1285.38135965785 204.736263398821 0.533846198456072 1769000 674.204887576007 -3282.7647606035 2007.66702794104 -1275.09773266246 364.487413517455 0.527287122658852 1769500 708.673289896515 -3228.04440005187 2110.30804422541 -1117.73635582646 69.7771913086535 0.513564217784214 SHAKE stats (type/ave/delta/count) on step 1770000 Bond: 1 0.957205 2.78071e-06 1000 Angle: 1 104.52 0.000240353 500 1770000 711.381199249267 -3258.32135381526 2118.37173587516 -1139.94961794009 -390.608682245496 0.50472126116818 1770500 684.123909020003 -3266.20359512225 2037.20418002866 -1228.99941509359 226.701839088548 0.509561830870067 1771000 712.14158506984 -3366.98802166973 2120.63603500531 -1246.35198666442 181.715536661341 0.520160213070887 1771500 690.802623064248 -3355.47072441963 2057.09224999488 -1298.37847442476 -228.89221083184 0.516035909199492 1772000 698.421551397327 -3280.89770657429 2079.7801175622 -1201.11758901209 380.375874472197 0.505870559688027 1772500 718.390287926473 -3382.01665092236 2139.24360508355 -1242.77304583881 227.143031568374 0.4971852035511 1773000 690.026489390371 -3247.1580940093 2054.7810564467 -1192.3770375626 227.230120864034 0.488464732083408 1773500 709.796590972028 -3255.43725828321 2113.65304301334 -1141.78421526987 177.211664105721 0.482248867460243 1774000 698.361105159681 -3090.34777467832 2079.6001189883 -1010.74765569002 209.773190563906 0.472221881358966 1774500 685.436350174862 -3137.4639062139 2041.11240567531 -1096.35150053859 -227.751124533881 0.474186506482093 1775000 722.165225959642 -3244.12943728175 2150.48472593772 -1093.64471134403 518.341277880551 0.490893012892067 1775500 699.657813754482 -3128.08072592261 2083.46149575759 -1044.61923016502 551.945506552978 0.492662938400531 1776000 670.517849801523 -3278.52473072599 1996.68765904738 -1281.83707167861 -211.913986972388 0.491344472297719 1776500 694.567363710996 -3222.05478342524 2068.30300477359 -1153.75177865165 -332.471323287704 0.491330018270364 1777000 677.043559152361 -3112.87817626441 2016.12010716372 -1096.75806910069 495.66010613312 0.485490985484062 1777500 696.467840095426 -3193.66998858436 2073.96229892098 -1119.70768966338 190.538398824204 0.473972329666552 1778000 680.878778621363 -3034.94179240835 2027.54073584014 -1007.40105656821 59.5827435369152 0.449073164465533 1778500 692.530186257522 -3019.42725231745 2062.23663818567 -957.190614131784 173.591081263481 0.439348990997162 1779000 703.521023368042 -3031.74371808207 2094.9654743049 -936.778243777169 381.710718212085 0.435179588271688 1779500 700.652284040348 -2897.1230485257 2086.4228584531 -810.700190072603 247.786702342304 0.436044589111533 SHAKE stats (type/ave/delta/count) on step 1780000 Bond: 1 0.957205 1.80911e-06 1000 Angle: 1 104.52 0.000184784 500 1780000 704.643944312934 -3014.83947558547 2098.30934112876 -916.530134456712 -25.4711298423696 0.432869945675694 1780500 668.606854629242 -2922.13160842171 1990.99704174595 -931.134566675756 46.01724909427 0.422315191156554 1781000 673.561913218743 -3059.10650487836 2005.75236009944 -1053.35414477893 140.786098925159 0.407263518497012 1781500 722.993094332565 -2875.5944339336 2152.94997658544 -722.644457348157 -59.6869884662742 0.393076257457605 1782000 698.979531423245 -2797.58135293928 2081.44168679869 -716.139666140596 342.700825915547 0.389657565129124 1782500 719.264146618205 -2946.52955390204 2141.84580704737 -804.683746854671 157.955831500331 0.393130729617068 1783000 699.63230224741 -2870.54998907714 2083.38552684587 -787.164462231265 172.006835523308 0.39289343176297 1783500 710.028024296129 -2974.70988072934 2114.34221193294 -860.367668796403 -149.257682329213 0.394561519097681 1784000 703.478656492905 -2956.54759579615 2094.83931298531 -861.708282810832 127.190055431955 0.396774214083429 1784500 724.991162741455 -2957.30113396483 2158.89988311686 -798.401250847974 97.2383467309651 0.397675686723802 1785000 714.360131587537 -3094.11342319948 2127.2424876959 -966.870935503584 31.9959879541787 0.405624879848145 1785500 716.531026978547 -2987.73226763153 2133.70704346812 -854.025224163412 -247.400515779948 0.415263322021246 1786000 702.772743909029 -3078.16980926713 2092.7372258522 -985.432583414929 -150.049766655867 0.430895881150175 1786500 731.589074389405 -3091.448396186 2178.54733734473 -912.901058841276 204.745764503347 0.447368627265666 1787000 679.536541194463 -3074.16372797157 2023.54378198336 -1050.61994598821 542.963463877374 0.454252089466873 1787500 673.082197605942 -3089.6204663001 2004.32384892078 -1085.29661737932 78.853283741342 0.458025133046181 1788000 719.194551508149 -3100.13251893147 2141.63856469369 -958.493954237782 63.6595513623345 0.456491397519348 1788500 684.582656059607 -3205.88204856514 2038.57025037693 -1167.3117981882 -257.612315498504 0.455388533421409 1789000 690.842086566037 -3169.51894485613 2057.20976556441 -1112.30917929171 -206.68743334077 0.456397663141822 1789500 727.06105127101 -3154.57136711774 2165.0636577036 -989.507709414137 -42.801005004188 0.45637068926786 SHAKE stats (type/ave/delta/count) on step 1790000 Bond: 1 0.9572 1.12305e-06 1000 Angle: 1 104.52 8.84531e-05 500 1790000 708.01059674621 -3166.19482161519 2108.33465718531 -1057.86016442988 -103.513235052801 0.457308306253641 1790500 713.448779633116 -3187.01033421321 2124.52863719814 -1062.48169701507 52.281538182233 0.462946377424936 1791000 720.075278258849 -3218.7059971191 2144.26121856433 -1074.44477855476 118.670990124683 0.470724025813942 1791500 693.753733100755 -3162.8053749222 2065.8801517519 -1096.92522317031 29.6445312451135 0.479523573121287 1792000 704.924801733621 -3211.36595866891 2099.14568656833 -1112.22027210058 -230.855446970851 0.482018698230916 1792500 703.580879433002 -3286.48771154859 2095.14371544533 -1191.34399610326 -32.2491932349454 0.487750022283765 1793000 695.541325962797 -3342.14756223432 2071.20329804561 -1270.94426418871 227.186313195442 0.500157587853803 1793500 681.1400417504 -3312.99931082455 2028.31873282511 -1284.68057799945 -151.455623003203 0.506745291393538 1794000 691.239449186617 -3331.84642693191 2058.39304359484 -1273.45338333707 -227.305968125942 0.512142815909294 1794500 694.861719243399 -3293.92487189887 2069.17954528492 -1224.74532661395 418.092711600868 0.513662565409693 1795000 715.041293897668 -3321.83139480502 2129.27087274016 -1192.56052206486 322.527004301477 0.509192039070122 1795500 700.689745523933 -3226.34883892287 2086.53441235429 -1139.81442656858 478.042265488905 0.504346276935822 1796000 713.540381584878 -3191.00090860705 2124.80141216853 -1066.19949643852 60.029850261926 0.49390102931096 1796500 687.091255908737 -3233.63912968008 2046.04043235901 -1187.59869732107 89.8488586046422 0.485326606080072 1797000 709.176056958217 -3220.24025215532 2111.80519868262 -1108.4350534727 253.207213640397 0.480793992282121 1797500 725.128272426228 -3168.78160203876 2159.30817234525 -1009.47342969351 569.526067802636 0.469013885028308 1798000 704.480006467268 -3162.03077475783 2097.8211622184 -1064.20961253943 151.672527229517 0.456305820152945 1798500 703.555866938789 -3130.7180772215 2095.0692325087 -1035.6488447128 588.293916356528 0.446664497107527 1799000 713.698148724287 -3001.4732273633 2125.27121576936 -876.202011593934 41.7537599518833 0.434554229601507 1799500 703.306297656253 -2979.25801757941 2094.32605780177 -884.931959777647 -79.9440814168664 0.414389239276468 SHAKE stats (type/ave/delta/count) on step 1800000 Bond: 1 0.957214 2.08561e-06 1000 Angle: 1 104.52 0.000171026 500 1800000 708.868755124869 -2951.2625332758 2110.89010629779 -840.372426978005 293.517938016197 0.397815581600843 1800500 685.037411755639 -2809.29365784831 2039.92443518561 -769.369222662705 439.482160143531 0.392747772699079 1801000 683.101008080316 -2977.05355530488 2034.15815570089 -942.895399603988 -36.8028032184391 0.396133077832924 1801500 681.307421360895 -3020.84809334348 2028.81716072341 -992.030932620075 148.485911975448 0.401248731511075 1802000 697.297399235032 -2983.46853104309 2076.43258438317 -907.035946659921 -79.6605911733129 0.408792437495944 1802500 701.135658940523 -2941.17515174379 2087.8622663647 -853.312885379089 -353.194361077247 0.419501658650258 1803000 712.981347721867 -2954.49998323941 2123.13670478513 -831.363278454276 79.2399402740629 0.424662030510209 1803500 693.819997257668 -2928.62463610001 2066.07747509591 -862.547161004098 19.3771959774769 0.427896728585653 1804000 699.167882398267 -3000.20413515786 2082.00256383948 -918.201571318376 -123.261982885754 0.432191780622269 1804500 680.089940698375 -3099.51359027098 2025.19171120748 -1074.3218790635 814.152589735078 0.438040475103616 1805000 712.919047331384 -3038.55912774357 2122.95118486069 -915.607942882874 241.69828039298 0.441619627244055 1805500 697.407317861263 -3085.71938061731 2076.75990328237 -1008.95947733494 534.318209648679 0.441749852000517 1806000 651.496226034857 -3144.46248669397 1940.04451160367 -1204.4179750903 -108.28599747161 0.435867808413245 1806500 735.063642512756 -3050.65195654583 2188.89400789864 -861.757948647192 -43.0484828287783 0.434913706745841 1807000 708.855476259923 -3071.82328765951 2110.85056410548 -960.972723554033 528.512138983729 0.434528379367523 1807500 677.239717229299 -2983.90479324265 2016.70423242088 -967.200560821771 470.787285427392 0.432669464545429 1808000 683.626557568652 -3037.9601768505 2035.72315233429 -1002.23702451621 42.8758513746978 0.432916658198632 1808500 734.346203782705 -3080.34040451146 2186.75759787042 -893.582806641037 211.224652961637 0.446893517781324 1809000 722.931663910634 -3110.61772400129 2152.76704727879 -957.8506767225 -4.09838059684346 0.463757722662578 1809500 731.204973536344 -3171.46189472541 2177.40355059339 -994.058344132022 464.664784850511 0.48099115511536 SHAKE stats (type/ave/delta/count) on step 1810000 Bond: 1 0.957199 1.6191e-06 1000 Angle: 1 104.52 9.57516e-05 500 1810000 724.826363029092 -3242.77635318866 2158.40913771464 -1084.36721547402 114.244608502107 0.486729329402104 1810500 695.94877921267 -3188.66608564348 2072.416624247 -1116.24946139649 -89.8317329896387 0.489747975932716 1811000 690.333537646399 -3179.75121980145 2055.69539372157 -1124.05582607988 51.5495204721973 0.483417752147028 1811500 698.538366190241 -3161.964181647 2080.1279720682 -1081.8362095788 618.723729993022 0.472412635362869 1812000 667.554371760352 -3076.06941324504 1987.86292748443 -1088.20648576061 486.959337001837 0.462360270090909 1812500 726.668319823874 -3121.63652419894 2163.89417051687 -957.74235368207 -320.769889474403 0.451226411781801 1813000 718.163397495056 -2987.76555486521 2138.56796412261 -849.1975907426 374.323186430986 0.442923689845125 1813500 717.777128989397 -3046.65590114128 2137.41772247199 -909.238178669294 7.93822383672621 0.437278450755341 1814000 684.572660745453 -3161.65724477226 2038.54048603818 -1123.11675873408 -349.30728056157 0.441395487210272 1814500 672.491391063866 -3213.62896929777 2002.56452792463 -1211.06444137314 161.800355358499 0.462635732487266 1815000 694.286890623539 -3285.16802965217 2067.46780381274 -1217.70022583943 -3.200004685872 0.480581840109564 1815500 691.221948967416 -3276.31665774574 2058.3409309304 -1217.97572681534 282.225432886621 0.484213881959659 1816000 706.927500314531 -3249.79919338434 2105.10938096137 -1144.68981242297 131.991642495925 0.485826143079635 1816500 700.688171476419 -3245.73491182532 2086.52972510958 -1159.20518671574 56.1688391021127 0.488050732577385 1817000 705.091896037837 -3364.10078571796 2099.64326487326 -1264.4575208447 57.0018024170408 0.496009444303573 1817500 704.570833241378 -3277.3444717761 2098.09162884211 -1179.25284293399 592.780550638347 0.500434204119554 1818000 708.353774349435 -3266.49822283092 2109.35658148669 -1157.14164134423 -26.2399928684403 0.501558516744191 1818500 725.028549510064 -3327.47157788548 2159.0112145296 -1168.46036335588 335.664799325726 0.498929874210317 1819000 726.041950303476 -3260.76819933274 2162.02894904401 -1098.73925028873 482.363720580173 0.481140906445396 1819500 704.96039668208 -3148.10216504649 2099.25168224665 -1048.85048279984 -373.689620866002 0.463463558525133 SHAKE stats (type/ave/delta/count) on step 1820000 Bond: 1 0.957198 2.24001e-06 1000 Angle: 1 104.52 0.000126913 500 1820000 693.708875521015 -3082.24628967026 2065.74657353931 -1016.49971613095 105.55803387574 0.459979817635188 1820500 750.592087535891 -3055.42093912161 2235.13506553948 -820.285873582122 87.904023700065 0.462152888578951 1821000 727.809066814809 -3110.35630124766 2167.29112026186 -943.065180985797 405.977434306615 0.463927294813398 1821500 720.986101018927 -3153.53007964438 2146.9734932117 -1006.55658643268 116.809536249995 0.463829566587914 1822000 695.413135115758 -3052.41572203333 2070.821567593 -981.594154440325 346.703136306845 0.457183185782785 1822500 726.323129384627 -3052.40856577178 2162.86625233353 -889.542313438251 611.040405099143 0.444125678162528 1823000 699.244405412559 -2889.39953747033 2082.23043630897 -807.169101161361 67.9622966609163 0.427122593546999 1823500 707.807866560049 -2939.64194673087 2107.73096130914 -831.910985421733 40.8720481305656 0.418003486586496 1824000 687.887581277717 -2906.66179125606 2048.41175332727 -858.250037928795 254.089414062672 0.416390029383472 1824500 697.096796284679 -2894.2560229645 2075.83522305199 -818.420799912509 106.528733375439 0.413184599124103 1825000 718.551015424448 -2923.43891230072 2139.72222412668 -783.716688174035 -149.793359112392 0.404839951709718 1825500 718.698926716743 -2860.10394286241 2140.1626786978 -719.941264164607 421.128942165901 0.391438447784824 1826000 691.62931322833 -2742.65121456487 2059.55399213786 -683.097222427017 -30.9879121125644 0.369877286160145 1826500 693.907530317686 -2796.02840961593 2066.33813360149 -729.690276014435 7.56321694696788 0.362407926857282 1827000 721.456244975051 -2803.65546947241 2148.37350163124 -655.281967841173 527.936008243838 0.359757768647675 1827500 692.319602752166 -2788.93822568926 2061.60955646597 -727.328669223287 368.327344189626 0.356322222045635 1828000 692.074128886334 -2968.37313428715 2060.87857721065 -907.494557076503 -15.6668945977942 0.35515195907415 1828500 755.990097287123 -2886.29991091103 2251.20941681424 -635.090494096792 -99.847712719858 0.355251167505031 1829000 718.070175461724 -2839.82659195246 2138.29036482595 -701.536227126517 475.740941716161 0.355073896068549 1829500 730.371206355919 -2910.58200010108 2174.92073430421 -735.661265796869 218.534446674202 0.352684378730101 SHAKE stats (type/ave/delta/count) on step 1830000 Bond: 1 0.957208 1.31129e-06 1000 Angle: 1 104.52 0.00013309 500 1830000 699.418116157964 -2788.11954877438 2082.74771724593 -705.371831528452 238.200701775657 0.350442665791483 1830500 708.540739821622 -2857.90222611485 2109.91333273663 -747.988893378217 -171.281132759154 0.339357871163554 1831000 711.088067308198 -2701.35915653176 2117.49883900989 -583.860317521877 -144.216743721216 0.326260711762323 1831500 677.729328387405 -2708.56636597836 2018.16221084369 -690.404155134672 173.567566275156 0.321556818721036 1832000 708.271974034553 -2723.25973899549 2109.1129941172 -614.146744878291 390.487860999345 0.320618048308857 1832500 679.582000515 -2686.77981481337 2023.67915207728 -663.100662736089 278.784893375554 0.316411212322732 1833000 701.774655913476 -2749.57863140169 2089.765090235 -659.81354116669 443.61340380449 0.308814609947088 1833500 700.17851598326 -2613.23105369975 2085.01205807975 -528.218995620005 145.961596450536 0.294550312158876 1834000 704.49123291271 -2557.01076338012 2097.85459265589 -459.156170724223 2.44664919058794 0.287499749737175 1834500 696.18693177544 -2601.45915842521 2073.12580191198 -528.333356513233 53.195538541366 0.284730397926176 1835000 680.587634746806 -2730.29014782423 2026.67375909745 -703.616388726784 -35.6216240258603 0.280254738189991 1835500 692.808098560706 -2465.88962010084 2063.06421356823 -402.825406532606 371.703492521179 0.277029207951606 1836000 656.269912803652 -2540.85805069961 1954.25973564615 -586.598315053456 196.849614519917 0.27233682488655 1836500 685.797864209987 -2516.38925651889 2042.18893273976 -474.200323779128 542.859718661798 0.267180330850339 1837000 713.00327107111 -2508.80383871452 2123.20198877555 -385.601849938973 210.028151155897 0.263243984004814 1837500 708.786767214586 -2426.32956326255 2110.64596030123 -315.683602961323 32.6909638482728 0.257268448966359 1838000 688.441026676476 -2383.31548695992 2050.05981921841 -333.255667741515 134.902135109459 0.248016552860691 1838500 688.64243536677 -2398.86287169304 2050.65957990555 -348.203291787494 171.683456049826 0.235502265711173 1839000 695.723334797425 -2377.01852250224 2071.7452892753 -305.273233226939 35.6674125052833 0.227827964844872 1839500 709.798132543954 -2371.27117519233 2113.65763355129 -257.613541641036 385.141459554241 0.226240769353762 SHAKE stats (type/ave/delta/count) on step 1840000 Bond: 1 0.957203 2.88111e-06 1000 Angle: 1 104.52 0.000224103 500 1840000 690.299000915338 -2185.13810510127 2055.59254923396 -129.545555867307 255.893708900886 0.225187840377391 1840500 725.860211853798 -2266.62250400246 2161.48776297454 -105.134741027917 411.924042869808 0.225756037705613 1841000 713.484474804812 -2193.82537515336 2124.63493132414 -69.1904438292163 312.222427127095 0.223411564960984 1841500 698.292669519261 -2168.10126300934 2079.3963293372 -88.7049336721411 228.221068999115 0.216814338766856 1842000 712.035197848838 -2187.51431515364 2120.31923202785 -67.1950831257873 40.7864136487102 0.210237408692712 1842500 693.431227708663 -2149.05442845595 2064.91978576528 -84.1346426906694 19.9710178489881 0.205540339719858 1843000 682.510128886499 -2147.84994227804 2032.39861836026 -115.451323917778 138.248724156156 0.202040933190491 1843500 687.63192894458 -2068.49763544659 2047.65046433439 -20.8471711121986 267.619159456056 0.201845087605205 1844000 706.456399799378 -2267.68400063188 2103.7065240724 -163.977476559485 477.949299806322 0.203951453089624 1844500 701.184596438559 -2229.86965505659 2088.00799387728 -141.861661179312 17.8910870144425 0.204997054145544 1845000 717.067002929794 -2267.25714528708 2135.30308832765 -131.954056959424 194.046157751201 0.205210246700853 1845500 715.692874663172 -2281.56498632554 2131.21116899586 -150.353817329676 356.627701497604 0.205260811035051 1846000 702.135776575672 -2254.15205143865 2090.84044590204 -163.311605536614 187.752776571154 0.205682328735534 1846500 714.462630416562 -2179.31402654196 2127.54771170603 -51.7663148359284 284.438959868591 0.205207588238045 1847000 704.424022313198 -2233.81446950355 2097.65445096743 -136.160018536119 236.948783490145 0.204512381062427 1847500 692.599600171929 -2345.95777364227 2062.44334096965 -283.514432672616 78.8597566480582 0.205044582471247 1848000 721.496725962097 -2274.75072911465 2148.49404709812 -126.25668201653 142.878165903982 0.207129930069454 1848500 725.982874621729 -2222.89872864963 2161.85303175154 -61.0456968980866 335.739290216881 0.210986035814529 1849000 717.831863600665 -2283.13525512777 2137.58071279786 -145.554542329913 332.18697880313 0.217328845744343 1849500 715.436826030107 -2190.62504795832 2130.44869988947 -60.1763480688451 150.254330720795 0.220959188924163 SHAKE stats (type/ave/delta/count) on step 1850000 Bond: 1 0.957196 2.84274e-06 1000 Angle: 1 104.52 0.000186776 500 1850000 676.247639678628 -2299.9275312885 2013.74999488219 -286.17753640631 242.693158699757 0.222963376416195 1850500 740.549599024427 -2285.98882541496 2205.23024960819 -80.7585758067776 288.132188477516 0.227723227988456 1851000 703.941875920815 -2476.54634531611 2096.21870134226 -380.327643973855 197.188818462428 0.237366308031221 1851500 707.979719385868 -2452.73540943615 2108.24270967883 -344.492699757318 11.3478965969031 0.247078909777763 1852000 668.42149515882 -2425.37608803797 1990.44507289503 -434.931015142938 158.813776757091 0.254379209932079 1852500 716.754827862279 -2508.86404286809 2134.37348428362 -374.490558584464 18.227201440355 0.256347128538478 1853000 718.558536446023 -2539.80678862772 2139.74462044464 -400.062168183077 163.187570658522 0.256799396855975 1853500 713.112229235728 -2391.2456281485 2123.52644758408 -267.719180564421 322.811322754242 0.259060874231127 1854000 708.217891918602 -2455.26787099853 2108.95194681096 -346.315924187565 269.477774318205 0.260798578544693 1854500 677.108760294079 -2325.92121897272 2016.31426503 -309.606953942715 -85.2133975683983 0.260634092582509 1855000 689.239967329594 -2467.28217738182 2052.43892805625 -414.843249325573 -7.31608959128103 0.26291753839837 1855500 704.62048099546 -2496.92081969347 2098.23947137591 -398.681348317556 106.509478591384 0.272669233999332 1856000 679.124607545227 -2564.98032622986 2022.31711391775 -542.663212312113 98.965593848016 0.287624577762699 1856500 669.004247659638 -2574.05590876633 1992.18041033162 -581.875498434708 4.44317200632332 0.296274746825295 1857000 680.694424583695 -2595.17484069451 2026.99176099627 -568.183079698246 110.672325300486 0.298034550519641 1857500 690.98145774008 -2599.14539765839 2057.62478912169 -541.520608536708 85.6556759791252 0.298618244382342 1858000 709.997029664058 -2686.42452007571 2114.24991521128 -572.174604864429 -150.160812738044 0.302885745945323 1858500 701.883153183777 -2755.74647314225 2090.08817657896 -665.658296563296 695.69163404576 0.306236319010833 1859000 722.75269083001 -2696.56042571731 2152.23409600614 -544.326329711166 184.564744355961 0.297906532904573 1859500 691.838372328896 -2577.22523364559 2060.1765344404 -517.048699205185 154.173877684674 0.289226902227154 SHAKE stats (type/ave/delta/count) on step 1860000 Bond: 1 0.95721 2.3753e-06 1000 Angle: 1 104.52 0.000145997 500 1860000 681.778524711569 -2574.69042688036 2030.22002605608 -544.47040082428 319.157183650499 0.282609602072574 1860500 715.561412378163 -2511.10660628659 2130.81969675961 -380.286909526981 220.258357958503 0.276242261327275 1861000 727.657155130115 -2529.9802841786 2166.83875320529 -363.141530973311 132.740980372732 0.270597789890875 1861500 663.713570045278 -2408.78947797079 1976.42567583243 -432.363802138362 150.361308034652 0.259570017328238 1862000 726.655802886078 -2350.1364489383 2163.85689721351 -186.2795517248 318.897262643037 0.246746835127624 1862500 695.861665876934 -2271.87729661151 2072.15721560865 -199.720081002854 389.973013965338 0.240576069619989 1863000 705.925514982401 -2305.19333255928 2102.12563974136 -203.06769281792 190.880799519033 0.23797169841612 1863500 699.064775197125 -2276.63681646186 2081.69552820107 -194.941288260791 103.818932564124 0.237962751217803 1864000 690.573891744886 -2354.65211284927 2056.41112718399 -298.240985665287 239.711131483817 0.240530392860521 1864500 688.135787054284 -2332.53879846493 2049.15086774625 -283.387930718676 -96.4422548293954 0.245687598209757 1865000 707.016809096982 -2407.60207930297 2105.37532726514 -302.226752037836 161.165186078484 0.252588406174623 1865500 727.435395834968 -2494.55553457472 2166.17839189197 -328.37714268275 442.098717010231 0.25896152825458 1866000 710.526023316343 -2550.90035910341 2115.8251679768 -435.075191126604 222.508125712921 0.270232962090639 1866500 717.445751418758 -2565.51454456934 2136.43093665268 -429.083607916664 275.531042157443 0.279178934509231 1867000 708.307753015433 -2614.48752451894 2109.21953781264 -505.267986706302 124.372789326467 0.28648137461972 1867500 709.012294437757 -2533.79922812359 2111.31754186079 -422.481686262796 45.1738912680203 0.290673231028687 1868000 695.383294419189 -2611.23263069423 2070.73270709422 -540.499923600013 187.530589189557 0.292777520110327 1868500 714.494957657713 -2632.56717811876 2127.64397670997 -504.923201408788 300.550732715576 0.292601712799348 1869000 700.022636664069 -2567.45171684062 2084.54787608516 -482.903840755458 424.699482416373 0.292247284995601 1869500 717.820257592409 -2613.19770485476 2137.54615208712 -475.651552767646 67.0067665140626 0.284443818494085 SHAKE stats (type/ave/delta/count) on step 1870000 Bond: 1 0.95722 2.38349e-06 1000 Angle: 1 104.52 0.000170261 500 1870000 727.911636012813 -2539.03490989599 2167.5965538188 -371.438356077189 174.489072728752 0.275513475937204 1870500 723.579129686003 -2325.41103471017 2154.69508979655 -170.71594491362 198.740987841035 0.265783770173833 1871000 714.900043379042 -2380.49650753978 2128.85025281564 -251.646254724142 244.937067521583 0.256499186674534 1871500 719.542404474508 -2429.51467989225 2142.67441142812 -286.840268464131 141.324551961829 0.250366658335837 1872000 712.965848889729 -2415.20441180067 2123.09055190961 -292.113859891067 292.700706123549 0.246409709090545 1872500 715.797880517448 -2468.57485017274 2131.52385849909 -337.05099167365 96.6715407882672 0.245047524303295 1873000 724.626730631381 -2493.10085271828 2157.8146665235 -335.286186194779 260.262938275083 0.242466546785313 1873500 707.95552993422 -2548.40807179373 2108.17067762242 -440.237394171315 127.079896031371 0.236337490404635 1874000 686.945724453907 -2455.11752634267 2045.60706453748 -409.510461805192 38.3768877354101 0.228879587538177 1874500 699.951685720389 -2513.95676797935 2084.33659629047 -429.62017168888 -82.2006636599092 0.223619932762472 1875000 706.463573610409 -2459.43834051787 2103.72788645664 -355.71045406123 119.442237734248 0.222801549823782 1875500 700.814212969124 -2425.21398949822 2086.905055152 -338.308934346212 161.900276779525 0.224798536028337 1876000 700.902002959218 -2412.27622381657 2087.16647875148 -325.109745065092 34.7221784273434 0.22477932504292 1876500 719.296214086998 -2445.68719643042 2141.9412984936 -303.745897936817 213.29036997483 0.2245150356971 1877000 690.353282487918 -2412.61601673346 2055.75419048798 -356.861826245475 217.368568024339 0.225259806621227 1877500 676.66532799093 -2466.21415706843 2014.99379935175 -451.220357716684 192.745833704292 0.223801665310228 1878000 695.731193951618 -2433.23901541551 2071.76869249445 -361.470322921064 31.8686107788898 0.218107706373783 1878500 669.32532180969 -2324.55861454063 1993.13651432384 -331.422100216795 26.75172131543 0.207035821353929 1879000 686.931557862901 -2261.02511912113 2045.56487884855 -215.460240272576 95.4771517581781 0.197276898116943 1879500 682.589685093182 -2261.4878326004 2032.63552315874 -228.852309441658 42.3332008365721 0.194058359936068 SHAKE stats (type/ave/delta/count) on step 1880000 Bond: 1 0.957209 2.22131e-06 1000 Angle: 1 104.52 0.000238543 500 1880000 696.754397355062 -2204.65597951438 2074.81561750764 -129.840362006734 112.835421536811 0.19110148299365 1880500 709.646375851021 -2248.0963379777 2113.20572803372 -134.890609943986 142.604740435574 0.188920883964341 1881000 711.163023755692 -2131.95666775524 2117.72204651096 -14.2346212442794 170.921346689042 0.187724978161533 1881500 697.46303277063 -2200.26698821905 2076.92581276859 -123.341175450459 78.4795630212368 0.188203717499402 1882000 698.982085953486 -2260.83433836196 2081.44929375353 -179.385044608431 217.795137316051 0.190306518100651 1882500 707.797505033164 -2283.22977645667 2107.70010645141 -175.529670005256 8.52919324812022 0.194093474420906 1883000 703.80855428328 -2254.71382847195 2095.82169227169 -158.892136200259 453.090494927333 0.196714015172446 1883500 677.479800662951 -2187.51334628223 2017.41915988963 -170.0941863926 144.190172911239 0.197184414762346 1884000 685.023880634184 -2276.71027336152 2039.88414181649 -236.826131545034 87.9773025630283 0.199356482451649 1884500 703.712752726763 -2359.52018425193 2095.53641159546 -263.983772656472 72.8399132636064 0.201524884071779 1885000 694.480633581938 -2391.58174393568 2068.0447372593 -323.537006676387 80.1431985135249 0.206186228104901 1885500 683.682283414392 -2431.58975499177 2035.88909438716 -395.700660604614 17.5470443676287 0.211379483252095 1886000 705.922998752137 -2424.97053335004 2102.1181468373 -322.852386512739 133.453419406555 0.218051424148246 1886500 698.620850176955 -2421.02474767179 2080.37359529566 -340.651152376121 306.420526712199 0.219602396156246 1887000 723.091234421947 -2467.32234703016 2153.24222101321 -314.080126016945 421.382628482465 0.218461457344114 1887500 694.322853922 -2433.54650845481 2067.57489637446 -365.971612080348 297.441746725056 0.216443421064907 1888000 722.611116088335 -2428.1137626073 2151.81251060075 -276.301252006548 185.56021710802 0.212827280573536 1888500 727.559946724112 -2401.43692925096 2166.54928317152 -234.887646079434 80.390911971268 0.207628479047753 1889000 699.776695098298 -2220.53347884423 2083.81550409929 -136.717974744948 150.030116061029 0.202234347269369 1889500 714.154238975084 -2226.79771427442 2126.62937465425 -100.168339620174 114.182295383761 0.195959787588058 SHAKE stats (type/ave/delta/count) on step 1890000 Bond: 1 0.957216 1.55465e-06 1000 Angle: 1 104.52 0.000188096 500 1890000 695.841262332273 -2241.3552582592 2072.09645733676 -169.258800922442 107.028535995599 0.189620380607297 1890500 681.487513969709 -2032.39332784148 2029.35344575983 -3.03988208165106 73.6537231839771 0.185350637007017 1891000 698.559241996632 -2101.61516679298 2080.19013665488 -21.4250301381007 233.41239082293 0.183894190120773 1891500 701.461152157596 -2152.71746320448 2088.83152958391 -63.8859336205792 78.2183449736795 0.180441146598972 1892000 709.818038302103 -2119.75940529684 2113.71690949995 -6.04249579689076 78.914795244873 0.177523953014942 1892500 718.92775834869 -1978.66606396329 2140.84410022244 162.178036259146 87.1263701115646 0.175364551149284 1893000 727.41189223605 -2041.03112785325 2166.10840218787 125.077274334613 -30.6238718952245 0.175191576367919 1893500 725.063047255506 -2073.28827716222 2159.11394292469 85.8256657624702 344.407665961247 0.175515665575544 1894000 705.894174634974 -1991.3694281842 2102.0323135384 110.662885354199 174.276400712079 0.173184857097014 1894500 680.519276803726 -1966.73559887349 2026.47020081576 59.73460194227 74.2809022284397 0.170840765693277 1895000 681.647594069467 -1977.61760719085 2029.83013696163 52.212529770778 160.669125169163 0.167829177503142 1895500 689.859954785384 -1832.26961487009 2054.2851448305 222.015529960415 168.875557700453 0.163401428605736 1896000 697.899282091236 -1775.58637229295 2078.2248887514 302.638516458447 296.749966754705 0.158907058822047 1896500 718.894268602122 -1804.01470454357 2140.74437347587 336.729668932303 153.299404362352 0.154105236614502 1897000 731.218695133111 -1822.38312514968 2177.44441116546 355.061286015781 212.134674213015 0.15092759403815 1897500 737.512051824391 -1840.68379190632 2196.18495273819 355.501160831872 148.270782107843 0.147820067346166 1898000 705.524782061546 -1786.5065720655 2100.93232553222 314.425753466719 227.946941327649 0.144348865544641 1898500 726.922684365458 -1879.90713147768 2164.6516246864 284.744493208724 177.39512454203 0.141553360504278 1899000 726.905089206427 -1730.55371374312 2164.59922930736 434.045515564243 62.6812604081697 0.140169359834456 1899500 735.183722105043 -1812.99095214676 2189.25158441967 376.260632272914 181.707833326523 0.141207763010274 SHAKE stats (type/ave/delta/count) on step 1900000 Bond: 1 0.957201 1.93251e-06 1000 Angle: 1 104.52 0.000140801 500 1900000 710.606828486078 -1757.97674234943 2116.06579197398 358.089049624543 237.687887538717 0.141620975244281 1900500 711.975268943361 -1789.92852706569 2120.14077398081 330.212246915114 259.360588865232 0.141272944143321 1901000 671.633823721853 -1770.99504123241 2000.01083881836 229.015797585946 251.058679671237 0.139242110958678 1901500 685.757034422154 -1694.30271134123 2042.06734860369 347.764637262456 129.443834063762 0.134589020685235 1902000 721.149522906493 -1734.39435023811 2147.46013568695 413.065785448838 149.583808420689 0.12943044684833 1902500 729.371877956551 -1688.41165803329 2171.94490497626 483.533246942968 174.564573859024 0.126244183432453 1903000 685.166083364252 -1726.38609820234 2040.30759726409 313.921499061749 76.0342967268856 0.125666994877335 1903500 699.815640566429 -1690.7747305581 2083.93147705305 393.156746494951 91.2174864441166 0.127551559376403 1904000 719.729784902451 -1685.33990567188 2143.23239834544 457.892492673559 82.2196791631902 0.13079939156661 1904500 712.105621411333 -1732.16432492094 2120.52894137143 388.364616450494 111.771862091816 0.134722673051304 1905000 719.193950205581 -1659.09247109279 2141.63677411732 482.544303024537 122.712863748979 0.137988555701994 1905500 741.875681570427 -1709.97102484583 2209.17909698825 499.208072142423 204.310653535962 0.140257708016508 1906000 754.286850783965 -1728.6138096086 2246.13743957429 517.523629965693 175.843396809126 0.140041980113396 1906500 686.083153301707 -1719.71355586184 2043.03847493892 323.324919077082 169.984742442643 0.139236813528827 1907000 704.571340828419 -1798.95322553331 2098.09314034964 299.139914816331 193.155583109844 0.138340766426725 1907500 710.628674614012 -1744.85912179225 2116.13084601252 371.271724220266 108.589755124079 0.136758487990307 1908000 719.619839434808 -1682.80784835967 2142.90499951709 460.097151157425 323.042259372256 0.13522681749893 1908500 706.418754338972 -1630.81179690969 2103.59442231965 472.782625409961 149.016566534976 0.133336774882654 1909000 683.897706650645 -1699.49193704757 2036.53058799904 337.03865095147 90.6572839942302 0.13113528721285 1909500 682.822089889714 -1658.60387459987 2033.32758495736 374.723710357485 148.307450048685 0.129332585171427 SHAKE stats (type/ave/delta/count) on step 1910000 Bond: 1 0.957216 1.22684e-06 1000 Angle: 1 104.52 0.000143646 500 1910000 687.652714731967 -1669.48185515103 2047.71236085985 378.230505708821 144.994837329833 0.1266088607454 1910500 676.096549185669 -1609.23921622476 2013.30007319438 404.060856969621 214.182554004759 0.122754782990981 1911000 701.159293024413 -1634.8939339421 2087.93264463077 453.038710688662 202.023554688426 0.119113230617537 1911500 706.874112105106 -1548.0607906338 2104.95039999028 556.889609356481 168.417563267544 0.116409098209886 1912000 689.664244439583 -1529.5168630988 2053.70235284021 524.185489741416 130.597318887928 0.114330943277159 1912500 709.146903555054 -1625.94491021252 2111.71838482624 485.773474613721 134.957105781234 0.112919899553245 1913000 730.611134956425 -1588.85640903733 2175.6352007063 586.778791668973 151.623448798797 0.112947814404821 1913500 718.995290794437 -1532.666805472 2141.04520031403 608.378394842029 173.32517791593 0.113224842257228 1914000 755.090724301938 -1538.68855923637 2248.53123764133 709.842678404966 196.82444599926 0.112523573065178 1914500 703.991723646901 -1536.32954345285 2096.36713935854 560.037595905693 169.380646075727 0.111762298761601 1915000 721.830674748561 -1615.37054868655 2149.4884895591 534.117940872551 102.313077228541 0.112697769968296 1915500 718.237942210279 -1600.08316214913 2138.78994555529 538.706783406157 101.578790842949 0.1144208865962 1916000 690.459176194184 -1580.31691781647 2056.06952386283 475.752606046362 78.3835961837716 0.11664849616842 1916500 688.292473158916 -1614.36487589123 2049.61745221012 435.252576318889 138.985698169149 0.119694704518907 1917000 681.070790657042 -1639.72851141219 2028.11251489441 388.384003482214 111.176782470436 0.123160385254683 1917500 689.915797949579 -1655.05632389612 2054.45143623769 399.395112341574 101.197144369242 0.127233947904318 1918000 668.665670025857 -1655.1789675969 1991.17218395376 335.99321635685 141.754053108515 0.130533174699864 1918500 699.756371847119 -1707.43660279194 2083.75498492768 376.318382135737 144.815814411468 0.132002478693378 1919000 691.599954123708 -1713.29522616534 2059.46656573766 346.171339572315 231.342547713196 0.1318400877967 1919500 693.463052338262 -1670.96213867303 2065.01455407785 394.052415404825 141.217349373012 0.130064559022176 SHAKE stats (type/ave/delta/count) on step 1920000 Bond: 1 0.957213 2.20107e-06 1000 Angle: 1 104.52 0.000188674 500 1920000 715.431723971995 -1798.65855143509 2130.43350683164 331.774955396555 198.764752838959 0.128029631814251 1920500 717.997399154971 -1783.32897698985 2138.07364941172 354.744672421868 38.693057518839 0.125149136333464 1921000 709.491820462737 -1803.31199348127 2112.74548847929 309.433494998022 67.094728469912 0.123329724954224 1921500 697.637031201392 -1708.47837341946 2077.44395038341 368.965576963958 264.544949445648 0.122577116000677 1922000 747.954836395585 -1681.62192377837 2227.28178198079 545.659858202424 166.35266539859 0.122322201169226 1922500 742.257102028474 -1631.30764557933 2210.31490198094 579.007256401605 281.841630618018 0.123532772304836 1923000 701.823347549314 -1688.26552640885 2089.91008561194 401.644559203086 72.7559753668416 0.125010707686336 1923500 703.616109811554 -1794.10111629785 2095.24862549671 301.147509198868 106.476662549124 0.12756152041732 1924000 712.217273566968 -1820.27803061725 2120.86142242518 300.583391807935 90.0095076939987 0.132426844450986 1924500 736.439915574528 -1878.58297688421 2192.99231406414 314.409337179929 206.0384189581 0.136924510016668 1925000 719.76609885086 -1754.79449343395 2143.34053508283 388.54604164888 191.855428076664 0.138761853240272 1925500 735.52000424882 -1833.62598968214 2190.25297522029 356.626985538142 270.600177956921 0.139965539924736 1926000 720.473330990638 -1759.43008415518 2145.4465516281 386.016467472914 255.274625227349 0.140012156282522 1926500 702.070802348471 -1877.8153101972 2090.64696374843 212.831653551234 42.1849042683987 0.138863770498866 1927000 698.355526285321 -1804.7341646906 2079.5835060531 274.849341362501 165.076947383416 0.137835361722951 1927500 669.098329278922 -1768.67049685455 1992.46056932847 223.790072473915 151.022732578074 0.13659810728278 1928000 691.988577978149 -1817.91639882896 2060.62382121475 242.707422385794 195.256958190009 0.132890988838932 1928500 712.365208584038 -1753.00593417468 2121.30194764463 368.296013469946 222.579457658401 0.127093519344378 1929000 693.394524179874 -1767.65775605819 2064.81048892405 297.152732865859 110.138807180897 0.123566468004193 1929500 697.403575991981 -1683.42732811551 2076.74876063461 393.3214325191 124.708515224968 0.122013584256715 SHAKE stats (type/ave/delta/count) on step 1930000 Bond: 1 0.957192 1.84774e-06 1000 Angle: 1 104.52 0.000134364 500 1930000 705.133140475928 -1742.58420960523 2099.76608376699 357.181874161761 129.856592580594 0.122697022250065 1930500 723.624464144118 -1651.34062085165 2154.8300880715 503.489467219851 180.321121751416 0.124313752290944 1931000 748.267924413714 -1665.28660454943 2228.21410463585 562.927500086424 210.004089697867 0.126559942136248 1931500 716.847544888249 -1717.18821864772 2134.6495797546 417.461361106883 125.036411199298 0.131556260628519 1932000 697.636705042773 -1922.18448203399 2077.44297913874 155.258497104753 56.9679398174094 0.139238658236129 1932500 707.598971258102 -1886.20006389556 2107.10890677091 220.908842875356 64.6769716286587 0.142991929343341 1933000 715.000130264328 -1794.51776159766 2129.14829446917 334.630532871517 133.813848767775 0.145085292892853 1933500 683.865256064122 -1859.76182805731 2036.43395569364 176.672127636329 80.7516435278013 0.147779211191654 1934000 708.938478801728 -1809.27763696613 2111.09773150146 301.820094535328 84.353587209143 0.149190972542592 1934500 696.046307985959 -1824.03510961566 2072.70704827983 248.671938664171 32.2617384755543 0.151039541090015 1935000 700.840742237896 -1831.8382985384 2086.98405478427 255.145756245867 232.70711394471 0.152666131088932 1935500 718.876109826585 -1908.20853721084 2140.69029974311 232.48176253227 105.66421007567 0.155350773899572 1936000 715.577628544728 -1946.05063888556 2130.86798573457 184.817346849012 136.985305138544 0.162789776673742 1936500 729.526396435317 -2042.88067196761 2172.40503462044 129.524362652835 225.439612897375 0.169348510485624 1937000 697.885471625565 -2044.61224182651 2078.1837635429 33.5715217163943 274.388289089202 0.172752892685933 1937500 698.560684213195 -2062.70977771473 2080.19443132953 17.4846536148011 86.2523272171124 0.174191281261313 1938000 683.655316531101 -2045.2020359564 2035.80879161358 -9.39324434281343 136.021222450123 0.173947418575752 1938500 691.835256168389 -2046.34555304504 2060.16725504653 13.8217020014818 28.9957422639814 0.172478852279818 1939000 739.464610458764 -2034.46042723715 2201.99933893235 167.538911695195 168.569341489391 0.17095542641966 1939500 705.689134254398 -1987.27512845275 2101.42173829775 114.146609845 93.369135752955 0.168884945678091 SHAKE stats (type/ave/delta/count) on step 1940000 Bond: 1 0.957223 1.88361e-06 1000 Angle: 1 104.52 0.000127249 500 1940000 728.538749922594 -1913.05520365256 2169.46399195612 256.408788303565 263.962683677413 0.165186281774739 1940500 718.169436681618 -1934.81237835284 2138.58594778894 203.773569436098 239.529960058618 0.15873240686497 1941000 705.543728127361 -1800.35161122373 2100.98874368099 300.637132457256 174.341154191444 0.152894577960314 1941500 730.408224006947 -1816.19276653937 2175.03096654784 358.838200008471 258.285646211822 0.149454489058046 1942000 669.751350374696 -1760.55394234063 1994.40515464177 233.851212301138 149.751408334797 0.147306645210283 1942500 708.180723736273 -1810.62295203677 2108.84126631083 298.218314274057 200.72647118844 0.145422855411093 1943000 732.632585624469 -1792.78641415627 2181.65473561271 388.868321456447 255.979901779231 0.143322113764473 1943500 738.741841299091 -1830.83126014161 2199.84705579493 369.015795653324 184.92893173764 0.141816914723347 1944000 732.370301384836 -1786.25663792975 2180.87369793476 394.61706000501 83.6452899231945 0.140459142730663 1944500 708.635914214678 -1826.67377736524 2110.19674582717 283.522968461925 244.928203966457 0.136988765511304 1945000 691.822850075488 -1847.55194604724 2060.13031182033 212.578365773099 114.592226091546 0.132628079146293 1945500 699.740123544059 -1839.88431707676 2083.70660025573 243.822283178968 230.299709343806 0.130652115621574 1946000 698.936706319512 -1851.59172663886 2081.31416095259 229.722434313732 183.873755745927 0.130390992445741 1946500 717.540757527055 -1958.93313272874 2136.71384861994 177.780715891201 116.732955663662 0.131405689022212 1947000 718.383261090304 -1875.99697308597 2139.22268036534 263.22570727937 144.834327013382 0.137084971546904 1947500 713.144573240318 -2019.76650940004 2123.62276250668 103.856253106644 79.1419523478806 0.145226200357976 1948000 712.47285492266 -2049.96755430815 2121.62250005935 71.6549457512033 -20.3131752544489 0.150347404288993 1948500 695.136145883076 -2029.69118494186 2069.99674095677 40.3055560149119 154.663023563947 0.153582821195474 1949000 703.468938069591 -2024.96584554008 2094.8103731802 69.8445276401253 68.3551477868621 0.15518457792623 1949500 678.861342398222 -1973.56654427856 2021.53315526513 47.9666109865723 108.793904356867 0.156922478144994 SHAKE stats (type/ave/delta/count) on step 1950000 Bond: 1 0.95719 9.21984e-07 1000 Angle: 1 104.52 9.13281e-05 500 1950000 679.726890510933 -2083.72999674564 2024.11060974375 -59.6193870018938 108.012954488574 0.15893513405124 1950500 702.607665502924 -2033.32958464282 2092.24565054761 58.9160659047989 177.050101990206 0.163014627049333 1951000 657.063626678094 -1946.18160746709 1956.62328002962 10.4416725625324 214.918964398183 0.16799339918262 1951500 718.29154499732 -2020.3775290409 2138.94956550188 118.572036460978 192.594502795983 0.173274887977971 1952000 690.186199929068 -2093.37065366977 2055.25664715875 -38.1140065110171 281.543062000367 0.180611351349646 1952500 707.824180029566 -2170.20810633465 2107.77954003568 -62.4285662989732 95.7928730454016 0.184717195433115 1953000 682.845079973204 -2129.81967927366 2033.3960455002 -96.4236337734546 125.865747790198 0.18679014162715 1953500 687.336617307747 -2138.98591276608 2046.77107670733 -92.2148360587489 129.077558092365 0.187474971733126 1954000 714.331189488222 -2189.50732835771 2127.15630306629 -62.351025291423 171.570009305362 0.189845577110194 1954500 708.919072033674 -2229.98379251805 2111.0399414601 -118.943851057959 48.2354909271057 0.192944520980117 1955000 692.827662453197 -2325.26289019531 2063.12247149934 -262.140418695974 190.798379627498 0.197210907107039 1955500 688.590831988004 -2371.65136797405 2050.50591385538 -321.14545411867 201.512139127335 0.200073752469924 1956000 713.902385251854 -2270.40421788589 2125.87939727302 -144.524820612866 121.453849003446 0.202100350078481 1956500 672.141572965161 -2330.11541094586 2001.52282936164 -328.592581584215 117.421974930746 0.205185162732029 1957000 680.114095942553 -2376.99314368369 2025.26364139989 -351.729502283799 160.244256634473 0.209805164192753 1957500 681.441260282821 -2358.97498275994 2029.21571017856 -329.759272581374 166.916960822922 0.215715195913315 1958000 682.286253945161 -2280.92311734111 2031.73195701385 -249.191160327258 271.065288148866 0.221948325392483 1958500 694.199902334762 -2313.58300874123 2067.20876754289 -246.374241198343 72.138651291329 0.225796566365259 1959000 689.881746967436 -2353.20531796663 2054.35003822742 -298.855279739208 365.042872996659 0.231115437785472 1959500 698.316362742755 -2350.82469938349 2079.46688371091 -271.357815672584 301.755291224477 0.235863139875092 SHAKE stats (type/ave/delta/count) on step 1960000 Bond: 1 0.957188 2.17054e-06 1000 Angle: 1 104.52 0.000112437 500 1960000 684.457418104398 -2460.6588057865 2038.19731313196 -422.461492654542 77.5761064350574 0.241590275301966 1960500 677.852664155016 -2524.42301626317 2018.52948369881 -505.89353256436 112.634899943316 0.247877442064111 1961000 720.117055511083 -2502.83158606446 2144.3856240876 -358.445961976859 -99.8842816925005 0.255698314847969 1961500 718.744713895649 -2464.89276188943 2140.29902509796 -324.59373679147 454.566259270909 0.26189933423803 1962000 693.686492740149 -2460.575602827 2065.67992143998 -394.895681387019 137.953747658463 0.264014737945668 1962500 716.605923822568 -2505.0099997604 2133.93007348022 -371.079926280173 191.686917312525 0.263041916523271 1963000 731.152050460751 -2567.23408602725 2177.24595471142 -389.988131315823 169.940078002192 0.264158876858171 1963500 717.801576394104 -2482.91443302936 2137.49052266857 -345.423910360799 64.4818753397383 0.264076330191251 1964000 718.16419313028 -2490.26541567493 2138.57033338845 -351.695082286488 239.049362287012 0.258666785424096 1964500 714.120008736254 -2506.82597741177 2126.52744284817 -380.298534563603 567.640689479726 0.252158327236275 1965000 679.90625855183 -2458.69050258527 2024.64473714064 -434.045765444625 221.929456582982 0.245229754427044 1965500 697.707208429695 -2359.33773516597 2077.65292618583 -281.684808980131 260.331869363327 0.238459734212941 1966000 695.219792178862 -2407.04562350699 2070.24582534218 -336.799798164816 67.7793969700299 0.234447018371776 1966500 692.009916741518 -2369.28831551928 2060.68736440826 -308.600951111026 186.459381481894 0.234188227847191 1967000 726.729816795436 -2427.336300064 2164.07729799696 -263.259002067045 310.935332904813 0.234656473172713 1967500 683.956844428979 -2369.36904405709 2036.70669020455 -332.662353852539 47.4372740821443 0.232168843157055 1968000 671.419201800581 -2257.02197509583 1999.37173138566 -257.650243710169 144.555520547928 0.225321930399912 1968500 697.073554546876 -2331.94713674129 2075.76601312557 -256.181123615722 5.00948190888432 0.217705700358909 1969000 708.797482963296 -2273.955126498 2110.67786997107 -163.277256526931 22.0100380246496 0.211036827992817 1969500 692.122603114933 -2232.23036670752 2061.02292518596 -171.20744152157 161.493578292456 0.204873382438628 SHAKE stats (type/ave/delta/count) on step 1970000 Bond: 1 0.957212 1.63372e-06 1000 Angle: 1 104.52 0.000225122 500 1970000 690.089418047575 -2154.96011114098 2054.96844724215 -99.9916638988311 281.35286591836 0.200708874633385 1970500 700.38847919157 -2162.73409388903 2085.63729266077 -77.096801228256 110.175447216497 0.198849278186309 1971000 689.770403454359 -2151.16317065388 2054.0184762585 -97.144694395377 130.997224438058 0.196081267145717 1971500 687.065357431042 -2200.80195280195 2045.96331111485 -154.838641687096 148.099669879227 0.195490425326146 1972000 693.99936954697 -2292.36245139806 2066.61161514383 -225.750836254229 81.9469240698994 0.195837896227028 1972500 683.938983036141 -2131.6605510481 2036.65350202669 -95.0070490214139 124.841037611742 0.194037715735961 1973000 694.542603814598 -2207.59901742867 2068.22927403012 -139.369743398554 128.810359272287 0.195380024161838 1973500 692.859040654979 -2287.54277875119 2063.2159104261 -224.326868325085 186.543523357471 0.200616789012197 1974000 729.455879878812 -2230.17744619861 2172.19504835658 -57.9823978420309 2.99382246902073 0.205630530570546 1974500 699.81533174977 -2301.20396739145 2083.93055744977 -217.273409941674 103.801930018339 0.210956571942978 1975000 704.445432487707 -2355.55883308224 2097.71820681112 -257.840626271126 97.6003884074989 0.216897210809279 1975500 709.891678440352 -2274.68968601005 2113.93619725686 -160.753488753192 312.708750797058 0.219232694900616 1976000 719.88563261778 -2356.33388624407 2143.69648622913 -212.637400014935 305.987019441475 0.223720574717738 1976500 729.526456135286 -2292.85048147458 2172.40521239676 -120.445269077827 289.629004979884 0.23020523354097 1977000 718.615119869932 -2365.4699888243 2139.91311621886 -225.55687260544 236.924931181395 0.235687883849644 1977500 713.435248212771 -2363.1672632282 2124.48834293898 -238.678920289222 287.13790704061 0.238815264144085 1978000 741.989541505079 -2380.21297774003 2209.51815243092 -170.694825309108 290.377631006224 0.238046068890759 1978500 693.279852197252 -2272.8167937211 2064.46901534119 -208.347778379911 226.735324799861 0.236616622668714 1979000 675.973773723273 -2296.00988276323 2012.93446883251 -283.075413930725 292.792941026401 0.235516920860159 1979500 693.430031250011 -2349.08958569955 2064.91622291573 -284.173362783823 261.412242544413 0.234646225085278 SHAKE stats (type/ave/delta/count) on step 1980000 Bond: 1 0.957212 1.86299e-06 1000 Angle: 1 104.52 0.000160247 500 1980000 693.60828082936 -2312.05625914277 2065.44701972512 -246.609239417655 28.6944079793747 0.231691307675257 1980500 703.222632969825 -2274.81454121176 2094.07691865217 -180.737622559587 -91.5651303505931 0.228687099332274 1981000 700.471149549115 -2306.01995116924 2085.88347086874 -220.136480300498 191.102799867003 0.228659338151873 1981500 693.370809963187 -2277.85796494656 2064.73987203619 -213.118092910369 -62.2684234363004 0.22709423714724 1982000 699.596937834239 -2438.55792617535 2083.28021766228 -355.277708513072 393.0312665114 0.229498588045898 1982500 706.488578362902 -2446.89115765563 2103.80234633976 -343.088811315879 69.2374541301656 0.229483999593367 1983000 690.634118245727 -2423.14224664301 2056.59047141921 -366.551775223796 58.3044486418072 0.229771883028011 1983500 705.893036477284 -2390.14965992898 2102.02892429915 -288.120735629835 226.416405456303 0.234305004862476 1984000 693.799410455287 -2330.67884879945 2066.01617111382 -264.662677685625 125.573244505909 0.243694994663059 1984500 681.503993630521 -2387.09291146242 2029.40251937566 -357.690392086759 196.578896743583 0.252390028949389 1985000 728.212122828764 -2577.97197911181 2168.49135224555 -409.480626866256 26.9775145766672 0.258083167192996 1985500 694.48951815494 -2474.56674532701 2068.07119400057 -406.495551326449 133.679756647885 0.262981699644319 1986000 709.191061674372 -2551.59264046681 2111.84988016513 -439.742760301676 188.835071718154 0.268168583199943 1986500 715.46138456036 -2720.33213920918 2130.52183099895 -589.810308210231 67.8770283123738 0.272266549987438 1987000 697.288208625475 -2547.25078431936 2076.4052163173 -470.845568002065 67.8496577165705 0.274086296428676 1987500 703.166145625989 -2498.86917269693 2093.90870898801 -404.960463708916 180.673607170689 0.276694256455117 1988000 750.726156408103 -2584.16381141425 2235.53429974733 -348.629511666922 54.9300425713026 0.278906698459483 1988500 691.198066120922 -2505.97360489156 2058.26981189178 -447.703792999782 262.562888339912 0.277056804788095 1989000 717.206564284216 -2483.1873833008 2135.71867820962 -347.468705091182 112.204839372515 0.274920988991251 1989500 693.927574659799 -2546.70908331114 2066.39782222954 -480.311261081607 307.299169211355 0.276266838541445 SHAKE stats (type/ave/delta/count) on step 1990000 Bond: 1 0.957211 3.96419e-06 1000 Angle: 1 104.52 0.00041216 500 1990000 716.16924349841 -2580.72433203222 2132.62971404244 -448.094617989787 357.226106652252 0.275191287683456 1990500 695.425569875425 -2474.41527671604 2070.85859618393 -403.556680532109 166.154347087776 0.268959258416784 1991000 691.30673647083 -2469.9927566505 2058.59341363725 -411.399343013252 -86.7455356180985 0.26454072895451 1991500 710.745545324297 -2465.38138693606 2116.4788670309 -348.90251990516 126.120114679717 0.265355047075998 1992000 704.418610971069 -2522.41003516037 2097.63833691461 -424.771698245757 75.5076463408679 0.267148417530239 1992500 702.651762956179 -2461.24112851628 2092.37696523333 -368.864163282954 314.211074380888 0.268644633582913 1993000 720.271644548922 -2426.3791306324 2144.84596384465 -281.533166787747 105.783245099488 0.265483744302661 1993500 715.077268190292 -2343.24441236111 2129.37799804062 -213.866414320485 34.1914914061774 0.260439118466379 1994000 718.942919130557 -2370.2722432091 2140.88924644198 -229.382996767114 372.036705443257 0.2561451219075 1994500 714.174184186502 -2336.90074114428 2126.688768088 -210.211973056277 375.734010508668 0.246628450257153 1995000 708.077868515239 -2282.23408487679 2108.53498102615 -173.699103850643 -101.116139516756 0.240065394153507 1995500 709.740867595501 -2162.30546749897 2113.48710831336 -48.8183591856055 263.779567023042 0.237923293112707 1996000 701.461591734481 -2309.62281397505 2088.83283856881 -220.789975406245 211.428744252429 0.23796521045747 1996500 712.111902679699 -2295.53634359842 2120.54764591604 -174.988697682381 51.0856382758411 0.235971713253792 1997000 710.447677451282 -2219.88008389855 2115.59186736899 -104.288216529553 128.344166238912 0.23154023742571 1997500 714.222187012183 -2206.77399547785 2126.83171230592 -79.9422831719348 160.759172672703 0.221647270301379 1998000 687.645530233456 -2115.87702479123 2047.69096665011 -68.1860581411183 316.851659700766 0.212417544759229 1998500 709.425163969958 -2164.70173881578 2112.54699682606 -52.154741989712 276.111974664712 0.207408465753749 1999000 719.231076206339 -2132.29182502472 2141.74732900794 9.45550398321757 -53.7102082880867 0.202837393561482 1999500 696.4938188414 -2288.20458024807 2074.03965919036 -214.164921057712 279.663649887825 0.201525243495836 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 -2266.53732880111 2064.77110802659 -201.766220774518 39.5799046071643 0.20040459030752 2000000 693.3813 -2266.5373 0 -201.76622 39.579905 74637.195 Loop time of 2161.93 on 8 procs for 1000000 steps with 1500 atoms Performance: 39.964 ns/day, 0.601 hours/ns, 462.549 timesteps/s, 693.823 katom-step/s 92.5% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.95 | 326.62 | 342.45 | 72.4 | 15.11 Bond | 1.2077 | 1.2349 | 1.2648 | 1.6 | 0.06 Kspace | 1155.1 | 1170.8 | 1190.4 | 38.2 | 54.15 Neigh | 34.941 | 35.048 | 35.071 | 0.7 | 1.62 Comm | 36.19 | 36.683 | 37.569 | 8.4 | 1.70 Output | 0.0021193 | 0.0026946 | 0.0031648 | 0.7 | 0.00 Modify | 581.58 | 583.37 | 585.75 | 6.3 | 26.98 Other | | 8.197 | | | 0.38 Nlocal: 187.5 ave 258 max 128 min Histogram: 1 1 0 1 2 1 0 1 0 1 Nghost: 1691.62 ave 1796 max 1577 min Histogram: 2 0 0 0 1 1 1 2 0 1 Neighs: 13199.1 ave 24134 max 5549 min Histogram: 1 0 3 1 1 0 1 0 0 1 Total # of neighbors = 105593 Ave neighs/atom = 70.395333 Ave special neighs/atom = 2 Neighbor list builds = 76327 Dangerous builds = 0 write_restart restart-${k}ns-* write_restart restart-2ns-* System init for write_restart ... PPPMDisp initialization ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Coulomb G vector (1/distance)= 0.2983918464886548 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 Last active /omp style is kspace_style pppm/disp/tip4p/omp velocity all zero linear next k jump in.TIP4P_NPT loop variable k loop 1 100 run 1000000 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 Last active /omp style is kspace_style pppm/disp/tip4p/omp 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 53.683572899842 0.20040459030752 Per MPI rank memory allocation (min/avg/max) = 11.77 | 11.77 | 11.77 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000000 693.3813 -2266.4193 0 -201.64823 53.683573 74637.195 2000500 693.286065884067 -2263.69057609204 2064.48751863948 -199.203057452565 273.67194943676 0.199290436659637 2001000 728.717892130126 -2248.99655605519 2169.99744685982 -78.9991091953675 57.4036785662556 0.198107371408982 2001500 703.639316282616 -2214.34504205102 2095.3177304048 -119.02731164622 110.852330251102 0.199652316029051 2002000 691.081970911783 -2288.95527880079 2057.92410018338 -231.031178617402 186.162258052666 0.204171699543106 2002500 692.174993276678 -2255.43806480552 2061.17893414149 -194.259130664028 167.590016308607 0.213346451457035 2003000 719.987920027436 -2267.19360168145 2144.00108066848 -123.192521012971 107.306178240661 0.2186864346687 2003500 718.250040386942 -2254.46717864359 2138.82597185951 -115.641206784088 170.58626648766 0.223571718538383 2004000 681.150084445457 -2256.27345791172 2028.34863825609 -227.924819655623 207.348944903836 0.229371987015763 2004500 683.642501224112 -2318.0745562446 2035.77062981771 -282.303926426881 40.8687019803086 0.235323235836735 2005000 706.419037482748 -2341.98302927724 2103.59526547346 -238.387763803777 290.44830625736 0.241246024381427 2005500 703.37192379536 -2391.71659920496 2094.52148123771 -297.195117967257 82.189145762222 0.243794876165981 2006000 670.426480873101 -2340.61318606655 1996.4155779807 -344.197608085847 139.237093945941 0.244162817283865 2006500 712.621080009926 -2421.3833936233 2122.06388905831 -299.319504564992 33.9558263744127 0.242899530264907 2007000 687.863951533174 -2278.7445788446 2048.34138798304 -230.403190861562 106.656188743679 0.241345966755199 2007500 688.561838751159 -2355.22440267479 2050.41957694694 -304.804825727856 222.654142793851 0.24217424558689 2008000 725.917624471489 -2445.07977390234 2161.65872794624 -283.421045956097 224.507592000563 0.243939942445637 2008500 743.955750023667 -2487.71940848637 2215.37318564941 -272.346222836958 134.47038719867 0.245136514352476 2009000 696.680834743003 -2420.79621311952 2074.59656061049 -346.199652509029 279.667891328466 0.244446916675642 2009500 721.659976357994 -2423.44393925985 2148.98017890046 -274.463760359391 226.469892634812 0.241763137946455 SHAKE stats (type/ave/delta/count) on step 2010000 Bond: 1 0.957207 1.4732e-06 1000 Angle: 1 104.52 0.000113137 500 2010000 705.414503937318 -2396.01106673242 2100.60393610937 -295.407130623049 360.021882505183 0.240025248472719 2010500 730.961931327879 -2487.85092798103 2176.67981239848 -311.17111558255 137.982494757665 0.236154986757581 2011000 720.02925133805 -2390.28614262091 2144.12415825375 -246.161984367161 260.590621354522 0.22605258390275 2011500 692.366584697358 -2206.92472769704 2061.74946067611 -145.175267020931 195.633009210975 0.218886209594777 2012000 701.672003154431 -2223.79669567273 2089.45940784755 -134.33728782518 147.446458922136 0.216089330024227 2012500 751.272854279603 -2294.65193742196 2237.1622726545 -57.4896647674668 293.458833140695 0.214703539119586 2013000 723.373351352857 -2170.77274951275 2154.08231705916 -16.6904324535922 157.848754232869 0.211431022260906 2013500 707.477856532632 -2161.07293211635 2106.74824780002 -54.3246843163315 193.526957870287 0.207897792340101 2014000 690.96094588778 -2279.2716042949 2057.56370832814 -221.707895966762 150.67566626155 0.205029463382614 2014500 679.643644669051 -2332.18767999727 2023.86271784169 -308.324962155578 165.127016538117 0.201965024868494 2015000 712.730140761116 -2258.63848913604 2122.38865335213 -136.249835783913 324.91797841075 0.196414519071213 2015500 702.565531929166 -2211.25752747557 2092.12018395969 -119.137343515878 112.197499194576 0.188141003213336 2016000 692.662088341495 -2064.15468671199 2062.62942006813 -1.52526664385823 202.268939513948 0.182504037658869 2016500 668.68920850982 -2094.16790770442 1991.24227753956 -102.92563016486 111.478131106448 0.180356483898641 2017000 711.323412909622 -2210.34577812995 2118.1996580233 -92.1461201066513 213.805664378591 0.179961151205606 2017500 726.285580778137 -2121.41534911956 2162.7544389952 41.3390898756438 248.047934489148 0.177953762503455 2018000 697.261380064177 -2204.11717255592 2076.325325443 -127.791847112921 76.2375408291014 0.173715812262409 2018500 673.687164365393 -2103.03804536822 2006.12533662627 -96.9127087419549 157.845852254752 0.169092279864824 2019000 724.141954909618 -2015.77977590575 2156.37108720441 140.591311298665 162.421500771598 0.164692867324444 2019500 710.350680416615 -1947.40268952091 2115.30302676297 167.900337242064 267.441856320779 0.162031455123416 SHAKE stats (type/ave/delta/count) on step 2020000 Bond: 1 0.957203 1.76621e-06 1000 Angle: 1 104.52 0.000130452 500 2020000 710.785617684111 -2098.83320135086 2116.59819567567 17.7649943248116 166.204620279545 0.161157992737225 2020500 690.449268346613 -1999.20610508574 2056.04001998463 56.8339148988903 65.5198580796479 0.161213912953262 2021000 696.348235847352 -1918.48265354879 2073.60613789384 155.123484345054 179.029923497614 0.160631659984431 2021500 685.459146757925 -1933.79393222453 2041.18029000693 107.386357782398 204.902003014036 0.160254369294168 2022000 694.668008374362 -1877.16454532713 2068.60270739501 191.438162067881 184.845631225601 0.160445234810799 2022500 707.337294183348 -1980.74689696982 2106.32967712629 125.582780156472 95.1704545338687 0.1592170668629 2023000 704.632604957415 -1862.56198330188 2098.27557446433 235.713591162448 211.384255309254 0.154891307606488 2023500 694.164663460127 -1880.06002612309 2067.10383219162 187.043806068524 237.974185944129 0.147485930732024 2024000 673.374129415227 -1797.80464725121 2005.19317199854 207.38852474733 64.7423472780873 0.141566279932283 2024500 678.781458367744 -1767.39265720201 2021.29527426337 253.902617061364 93.4999948238839 0.13999204898893 2025000 717.170648716914 -1893.11303460264 2135.61172778313 242.498693180495 182.386582609442 0.138867030091409 2025500 743.451010903852 -1903.34288379499 2213.87015873988 310.527274944885 47.7576186279069 0.137135987416792 2026000 734.736030699981 -1797.31521072172 2187.9184358632 390.603225141486 202.509300223049 0.135930635112471 2026500 703.834930665669 -1757.9436067045 2095.90023663441 337.956629929908 243.182165520843 0.135833363563462 2027000 730.870847126179 -1825.92830210825 2176.40857919936 350.48027709111 80.7843040436823 0.134794502802961 2027500 714.643848036164 -1807.8699448955 2128.08734683247 320.217401936973 200.32134424147 0.134199530578895 2028000 688.939737358161 -1894.69628030832 2051.5448944686 156.848614160283 120.780469980231 0.132953321202268 2028500 739.188585472827 -2008.6130370449 2201.17738365826 192.564346613362 133.009874978326 0.132072574333608 2029000 701.499347858548 -1841.52972626097 2088.94526985904 247.415543598067 55.921528600518 0.131954949880789 2029500 696.429517679771 -1879.75777628871 2073.8481813111 194.09040502239 128.63853565071 0.134550134271353 SHAKE stats (type/ave/delta/count) on step 2030000 Bond: 1 0.957186 1.60706e-06 1000 Angle: 1 104.52 0.000137989 500 2030000 697.583888618212 -1816.77943090774 2077.28570084533 260.506269937598 102.682974532427 0.138264970679093 2030500 695.901488462596 -1791.37474079578 2072.27580046865 280.901059672867 134.263574191545 0.141330821150295 2031000 687.157829439603 -1779.02953551805 2046.23867696582 267.209141447774 139.160267650671 0.145530732605554 2031500 694.970714717949 -1931.93051820478 2069.50411519606 137.573596991283 149.851828174205 0.150409961431154 2032000 706.396281706529 -1921.0501517233 2103.52750265766 182.477350934362 77.1708207326932 0.154154862361438 2032500 718.276148128003 -1863.56881813766 2138.90371625422 275.334898116563 95.4254066395028 0.156911386467649 2033000 708.728679418982 -2127.97278500941 2110.47298476499 -17.4998002444113 19.4256349735145 0.159241774993027 2033500 722.637355623939 -2139.69986509929 2151.89064745711 12.1907823578222 171.624904556462 0.159738154014476 2034000 688.878574529145 -2109.19400667211 2051.36276200796 -57.8312446641448 201.417883687369 0.161108878879567 2034500 710.0211192645 -2162.84078912035 2114.32164992785 -48.5191391924996 -2.55131072876662 0.163150846155518 2035000 719.80791199002 -2104.09573954968 2143.46504747124 39.3693079215554 83.7889207259351 0.167697496188471 2035500 703.05487624238 -2117.80120294508 2093.57736776399 -24.2238351810975 282.135821319318 0.172632656255315 2036000 708.322956907627 -2173.1171459177 2109.26481240738 -63.8523335103228 263.207453912448 0.175680934833322 2036500 705.863429288595 -2030.60100501685 2101.94075914696 71.3397541301097 198.231871595769 0.175907872164181 2037000 707.915740263883 -2032.60787130281 2108.05219077864 75.4443194758287 268.971300770469 0.176402477767839 2037500 698.567233342744 -2136.04446059909 2080.213933519 -55.8305270800961 267.163926685715 0.175317689831948 2038000 730.345726431678 -2084.99756554764 2174.84485944077 89.8472938931295 266.631758983756 0.173711687301456 2038500 729.084153204866 -2073.38535956917 2171.08810979763 97.7027502284654 261.768038879946 0.172470753356037 2039000 711.245362105183 -1972.54397092126 2117.96723605564 145.42326513438 23.8059293357302 0.168371512638696 2039500 699.664836460744 -1908.83340255116 2083.48240817764 174.649005626472 249.218420785459 0.165551580677306 SHAKE stats (type/ave/delta/count) on step 2040000 Bond: 1 0.957222 1.57578e-06 1000 Angle: 1 104.52 9.52992e-05 500 2040000 735.015846815935 -1954.82544831571 2188.7516804751 233.926232159388 75.4027210921937 0.160809112696164 2040500 711.510065991645 -1941.77005470293 2118.75547902868 176.985424325745 166.374382419518 0.154188881647792 2041000 715.501197096646 -1996.78479254455 2130.64038593362 133.855593389073 24.3348778853334 0.147733394981461 2041500 703.711735097096 -1865.78571226484 2095.53338126808 229.747669003238 276.100856335758 0.146177127565773 2042000 712.553460733361 -1906.50362066134 2121.86253039937 215.358909738023 174.637117427457 0.145686420124127 2042500 713.825229253607 -1874.43354378358 2125.6496398854 251.216096101827 109.998991683074 0.145100741440519 2043000 710.179268410361 -1937.75993642394 2114.79259107867 177.03265465473 69.661442003385 0.144282810185378 2043500 696.061418278461 -1929.0009316275 2072.75204415067 143.751112523174 144.571973100733 0.144343814776243 2044000 675.704675313765 -1979.82560003062 2012.13313972025 32.3075396896286 174.191926226421 0.142212084571668 2044500 705.996372503686 -1900.81702152584 2102.33664134011 201.519619814266 260.620753652855 0.135571613011211 2045000 699.558649589054 -1758.47067144921 2083.16620180622 324.695530357007 182.155385282992 0.129470621785423 2045500 688.244141471037 -1751.56088897789 2049.47352869674 297.912639718849 159.893305797324 0.126769395602753 2046000 702.093141744273 -1683.84710195584 2090.71348665446 406.866384698614 105.341040128953 0.127230852334363 2046500 692.32779755138 -1774.47672141851 2061.63395917868 287.157237760172 137.262424451617 0.129387794281688 2047000 697.373595529039 -1714.59829723308 2076.65948393544 362.061186702355 204.217741410156 0.130967142534106 2047500 688.505070843451 -1743.63855188939 2050.25053181147 306.611979922086 211.149479780743 0.130985380450507 2048000 726.816949434147 -1697.82761941425 2164.33676411626 466.509144702012 251.563993385573 0.131403537542748 2048500 706.747398728029 -1747.30345294676 2104.57306919093 357.269616244165 165.482246925857 0.133012471719383 2049000 692.316358731467 -1663.01130987006 2061.59989632628 398.588586456216 118.827375953934 0.136867089243163 2049500 705.143803176971 -1720.34967674241 2099.79783546993 379.448158727518 218.144636042973 0.142258033924256 SHAKE stats (type/ave/delta/count) on step 2050000 Bond: 1 0.957188 1.30659e-06 1000 Angle: 1 104.52 0.000101476 500 2050000 731.989345154276 -1743.54644165839 2179.73927533226 436.192833673871 192.31722953237 0.146203417079453 2050500 747.72043541547 -1749.95691071034 2226.58377588833 476.626865177992 199.769561764985 0.148453665779817 2051000 718.296500022275 -1718.75241028468 2138.96432072008 420.211910435395 303.103600942621 0.149819773147795 2051500 700.208410947343 -1888.33366321083 2085.10108017792 196.76741696709 118.662185048754 0.151576745271706 2052000 703.371772712473 -1812.5897945972 2094.52103133867 281.931236741472 3.61252593052797 0.153315101166238 2052500 703.30197008301 -1871.95581029973 2094.31317102763 222.3573607279 197.245019368155 0.157168931847771 2053000 706.57034678958 -1975.00060654902 2104.04583875162 129.045232202601 120.041106447175 0.164421536103047 2053500 701.712205184238 -2032.86251649365 2089.57912262742 56.7166061337716 158.310729171634 0.173089920619513 2054000 680.916843985493 -1972.15606987973 2027.65408799447 55.4980181147412 60.5608157135667 0.175811960659629 2054500 670.087265561726 -2061.16657573279 1995.40545270785 -65.761123024937 223.360143523141 0.178566641406447 2055000 670.575315653445 -2104.54052316068 1996.85878254153 -107.68174061915 180.708916373744 0.180886820397976 2055500 719.996642831059 -2098.07723057232 2144.02705568817 45.9498251158429 254.917950473695 0.183962119263938 2056000 693.097521507439 -2063.32485456254 2063.92606568173 0.60121111918761 118.480034176912 0.187713971533619 2056500 690.806651839161 -2095.09971253596 2057.10424699861 -37.9954655373431 24.4782623451805 0.19094740268629 2057000 700.304536720826 -2141.21073125121 2085.38732631691 -55.8234049342955 55.6298568844279 0.193414730099575 2057500 704.658103206675 -2160.01503532755 2098.35150389654 -61.6635314310056 194.360809370146 0.199534106062598 2058000 722.712975317656 -2173.82330209976 2152.11582999218 -21.7074721075878 37.7087680140645 0.210704496932457 2058500 721.700106873148 -2207.56296994264 2149.0996807219 -58.4632892207437 244.308406764991 0.220754419515359 2059000 682.968863930639 -2328.23286945659 2033.76465298809 -294.468216468497 -90.1286110770923 0.226891369299528 2059500 704.39249323183 -2395.38715216761 2097.56056274703 -297.826589420586 195.661385209979 0.231910401487727 SHAKE stats (type/ave/delta/count) on step 2060000 Bond: 1 0.9572 3.87418e-06 1000 Angle: 1 104.52 0.000300271 500 2060000 711.172976765216 -2352.18319220078 2117.75168487374 -234.431507327041 -47.7857787037941 0.235342354374814 2060500 706.954189174536 -2303.02877471875 2105.18885582908 -197.83991888967 65.4033774940562 0.238418795052609 2061000 702.535069145961 -2291.01612961073 2092.02947099314 -198.986658617587 126.723885085374 0.244324827144223 2061500 706.983052112279 -2368.24488272187 2105.27480472904 -262.97007799283 165.644048063328 0.251588137087457 2062000 709.3140266057 -2535.22824421943 2112.21604873313 -423.012195486301 254.188044537603 0.256764336465249 2062500 693.191588188398 -2376.64569222003 2064.20618019479 -312.439512025239 157.390676455604 0.257639012663516 2063000 721.191752170194 -2380.38252166432 2147.58588722318 -232.796634441146 -26.3414996233351 0.256879560143915 2063500 718.831122426959 -2493.61385368024 2140.55633494908 -353.057518731161 387.925739163673 0.259868480886251 2064000 726.26424446848 -2457.3256121644 2162.69090310844 -294.634709055965 202.811459052741 0.262683521900502 2064500 700.102686493747 -2435.07764200713 2084.78625080863 -350.291391198499 151.507777966359 0.266186380821748 2065000 694.459785437929 -2494.62783629089 2067.98265504647 -426.645181244417 90.1597428993837 0.270817989249995 2065500 717.29752619764 -2643.95372622486 2135.98954725513 -507.964178969729 117.845930001907 0.274420196037568 2066000 712.584655008467 -2580.98318704038 2121.9554216239 -459.027765416482 117.899535371871 0.275083784979447 2066500 729.702109217776 -2621.04445721705 2172.92827728188 -448.116179935164 164.206263332936 0.274459543849093 2067000 708.704594162563 -2463.56877085003 2110.40126298418 -353.167507865855 246.694572530313 0.27198079486401 2067500 708.822220639513 -2510.67772684914 2110.75153454663 -399.92619230251 122.531481199557 0.261642712875512 2068000 694.923177242325 -2499.0809748186 2069.36255671115 -429.718418107448 219.442318252501 0.248395967795403 2068500 722.479086360463 -2497.4980282316 2151.41934861655 -346.078679615056 169.180340702949 0.242724645835034 2069000 703.162967828118 -2494.5674325588 2093.89924604859 -400.668186510205 273.903399680972 0.239707515391418 2069500 697.396632802463 -2406.61999930415 2076.72808500185 -329.891914302304 274.292300742253 0.235163509949991 SHAKE stats (type/ave/delta/count) on step 2070000 Bond: 1 0.957213 1.93254e-06 1000 Angle: 1 104.52 0.00012373 500 2070000 715.726413891796 -2400.66252199681 2131.31104309154 -269.351478905267 15.8027250293133 0.230221396262938 2070500 671.341399840532 -2252.59808990177 1999.1400504341 -253.458039467673 12.2206079953326 0.227493486005996 2071000 691.063357262057 -2289.965971883 2057.86867191297 -232.097299970033 200.773662575135 0.223411344349459 2071500 676.483737617243 -2214.88963987654 2014.45305422729 -200.436585649252 278.834422499515 0.21378673174046 2072000 709.743145069173 -2191.81113314414 2113.49389024106 -78.3172429030828 83.9684649849854 0.205986095381723 2072500 699.122180387085 -2222.12439161102 2081.86647105426 -140.257920556759 76.9073346962306 0.20244404187504 2073000 749.939016113104 -2160.36280859976 2233.19033036094 72.8275217611813 234.158499884329 0.200984998484535 2073500 701.678001235712 -2055.32062728598 2089.47726910937 34.156641823392 416.303284122294 0.200959198645015 2074000 670.531935862412 -2179.44896929434 1996.72960493137 -182.719364362971 136.986331015785 0.199601598911778 2074500 668.894063071774 -2190.13733206233 1991.85229944409 -198.285032618243 83.1288429693485 0.197583312740045 2075000 680.626491996923 -2247.09605275516 2026.78946935303 -220.306583402125 77.3927296253699 0.194470246331266 2075500 718.353233595206 -2199.31231913102 2139.13326361244 -60.1790555185853 270.300689026099 0.190547661906528 2076000 713.673953950498 -2184.70942949242 2125.19916786452 -59.5102616279014 225.240348083553 0.181263243712892 2076500 719.914933288998 -2144.93016866892 2143.78373862463 -1.1464300442899 127.116808028472 0.173431783038298 2077000 731.154102654331 -2153.68943526567 2177.25206579347 23.5626305278033 230.312946434133 0.168841331273295 2077500 724.932459524923 -2095.73834412994 2158.72507496219 62.9867308322478 194.70596351426 0.164612050737901 2078000 693.470260353812 -2090.04050334293 2065.03601831732 -25.0044850256145 119.435574709832 0.160965913037957 2078500 678.005318649008 -2111.66554821766 2018.98406271463 -92.6814855030245 58.4309101543611 0.158594145885209 2079000 675.18861763779 -2154.05566077666 2010.59640808323 -143.459252693425 265.942527956548 0.158720744665328 2079500 714.902087825281 -2035.69545531565 2128.85634082742 93.1608855117775 231.438521962627 0.160157731337665 SHAKE stats (type/ave/delta/count) on step 2080000 Bond: 1 0.957189 2.31868e-06 1000 Angle: 1 104.52 0.000159979 500 2080000 713.500601405714 -2014.24143141753 2124.68295358784 110.441522170312 244.434673816584 0.162251746505283 2080500 733.54630009702 -2007.73790797283 2184.37562128604 176.637713313215 234.572822843283 0.16698615923192 2081000 684.325082104978 -2102.67911845071 2037.80323912339 -64.87587932732 173.547267906641 0.174544592735803 2081500 672.235895938818 -2011.66387123869 2001.8037070706 -9.86016416809525 197.645400219819 0.1818476349281 2082000 697.36475768105 -2071.31943285937 2076.63316633328 5.31373347390127 257.10957109037 0.18741399311432 2082500 699.949722734598 -2143.44330598489 2084.33075085398 -59.1125551309083 82.9568636120488 0.190137288457036 2083000 733.766506743605 -2173.21023400112 2185.03135907708 11.8211250759568 25.6383513285812 0.190552463761365 2083500 676.309249423297 -2289.25626942379 2013.93345818133 -275.322811242461 185.166192054684 0.191121059260942 2084000 703.353522601311 -2389.80522803904 2094.46668562402 -295.338542415022 95.3910981438183 0.194336016908989 2084500 691.524195612295 -2306.50530430397 2059.2409698272 -247.264334476778 83.8325399802658 0.199126127057074 2085000 664.000089637988 -2282.17301234158 1977.27888225342 -304.894130088155 255.192153464601 0.206142019438318 2085500 701.436835428376 -2366.4778159587 2088.75911851661 -277.718697442087 343.692742175923 0.215398020426352 2086000 696.449044635297 -2351.75560131926 2073.90632925023 -277.84927206903 -22.665509649379 0.221267791738265 2086500 717.963658254309 -2366.35392174264 2137.97317477115 -228.380746971487 427.585937027554 0.225623059734003 2087000 689.892729831675 -2406.06164473387 2054.38274332169 -351.678901412182 342.493941031094 0.225045128587696 2087500 712.048787209924 -2451.30939820642 2120.35969882465 -330.949699381777 157.570551252282 0.223351285718139 2088000 713.331908053096 -2317.05369185463 2124.18061358983 -192.873078264794 113.635196589067 0.220759944376085 2088500 710.151764807474 -2290.63996340367 2114.71069004579 -175.929273357882 148.12760878781 0.219685994196086 2089000 724.767286466497 -2259.48599257332 2158.23321779915 -101.252774774167 144.658852505076 0.219153717987921 2089500 697.956974492395 -2267.24844323333 2078.39668687049 -188.85175636284 246.386316347162 0.219722481883107 SHAKE stats (type/ave/delta/count) on step 2090000 Bond: 1 0.957192 1.79381e-06 1000 Angle: 1 104.52 0.000129746 500 2090000 692.569123538841 -2318.14361820443 2062.3525867605 -255.791031443931 394.450077538967 0.220177399254907 2090500 692.190427478743 -2224.02355548357 2061.22489455969 -162.798660923876 211.044686644658 0.222485419840336 2091000 708.816332311129 -2246.74584444213 2110.73400011019 -136.011844331933 102.611646062253 0.224505128427519 2091500 737.229446808265 -2330.52134394931 2195.34340325781 -135.177940691496 238.332925040327 0.227527094165447 2092000 681.31766325451 -2364.81776117069 2028.84765933369 -335.970101836999 130.904265581927 0.234853850853206 2092500 702.275750317043 -2428.33489879795 2091.25726380191 -337.077634996033 454.263391265887 0.243384806643463 2093000 687.524256150256 -2355.86282815453 2047.32983313911 -308.532995015425 17.1594623986525 0.247659010821188 2093500 694.928154230103 -2366.85216967509 2069.37737733089 -297.474792344205 257.693495657634 0.251445973324982 2094000 741.319906478337 -2317.18498969224 2207.52409366819 -109.660896024045 374.324759433077 0.251804916928704 2094500 695.571713270525 -2405.81966551187 2071.29378625909 -334.525879252779 15.97539098542 0.251128433146438 2095000 695.279234777216 -2423.2520700553 2070.42283524966 -352.829234805644 85.7040009747691 0.251224745706017 2095500 714.312538384287 -2485.84438312972 2127.10076326364 -358.743619866083 88.261319698754 0.250011965049195 2096000 727.820302891182 -2480.76808080345 2167.32457937863 -313.443501424822 489.502471449537 0.248373009854738 2096500 712.03822081233 -2372.1208440585 2120.32823389693 -251.792610161565 23.3072399286913 0.245641903892869 2097000 700.705912800762 -2303.02655643746 2086.58255574396 -216.444000693493 240.488829180136 0.242620508154424 2097500 706.693208581524 -2387.2061979827 2104.41170018815 -282.794497794559 120.737705564049 0.238580644054162 2098000 746.812633634231 -2317.563881765 2223.88049720008 -93.683384564923 274.224400046784 0.234417025457928 2098500 704.665648504623 -2321.55899099351 2098.3739725054 -223.185018488113 132.663927668852 0.229867155348948 2099000 742.06626311763 -2353.6974445302 2209.74661629211 -143.950828238094 258.051595579675 0.227211264845377 2099500 728.687160475625 -2337.10986823542 2169.90593324045 -167.203934994968 265.319394673666 0.224705399442798 SHAKE stats (type/ave/delta/count) on step 2100000 Bond: 1 0.957206 2.43646e-06 1000 Angle: 1 104.52 0.000229685 500 2100000 699.041894094303 -2218.73954814149 2081.62739218405 -137.112155957447 171.451967784376 0.221117703666065 2100500 698.747893053228 -2152.17305795359 2080.75190728736 -71.4211506662377 128.42941839866 0.216402315797422 2101000 705.812324817837 -2102.08848436503 2101.78857875964 -0.299905605384538 121.657820490341 0.212745928038267 2101500 717.808946579296 -2089.04246187032 2137.51246982154 48.4700079512177 304.348505907071 0.207646300970987 2102000 722.002249398647 -2155.01238522812 2149.99940956896 -5.01297565915502 37.4116708974278 0.201591834646066 2102500 725.263648805817 -2109.37013289616 2159.71130008679 50.3411671906292 191.161007143501 0.195863696728139 2103000 698.180700666773 -2050.96214198196 2079.0629052143 28.1007632323367 253.508679493466 0.19093087261647 2103500 727.184991960728 -2162.44219027639 2165.43273191346 2.99054163707524 121.028207840882 0.18677849959 2104000 730.369751934993 -2165.96933989447 2174.91640328705 8.94706339257709 90.3582085937288 0.183232238683262 2104500 688.937942683893 -2045.90809869848 2051.53955023509 5.63145153660889 274.586356918864 0.179862497029785 2105000 711.489027705151 -2113.81940009299 2118.69283060399 4.87343051100606 149.220939085351 0.176753140828361 2105500 704.064314415327 -2093.02006468413 2096.58330227131 3.56323758718418 113.125363488752 0.175333219537688 2106000 722.728216175706 -2039.22505489063 2152.16121466492 112.936159774291 199.708679625731 0.175031822109407 2106500 740.869096161189 -1989.00699560902 2206.18165752412 217.174661915101 328.842019837978 0.173109554015135 2107000 706.264217553514 -1875.47018378032 2103.13423816126 227.664054380939 269.674112272334 0.167692506883981 2107500 704.17614918166 -1971.79799072525 2096.91632710854 125.118336383289 185.409698747605 0.160545091526912 2108000 682.45865754815 -1961.82541831901 2032.2453455039 70.4199271848886 208.740759595174 0.155825888462123 2108500 702.991509778326 -2002.65685309892 2093.38867325449 90.7318201555777 142.247612086218 0.153864498167792 2109000 688.35105300572 -2029.15902044765 2049.7918929908 20.6328725431513 156.964892321503 0.15248381904924 2109500 700.33468800478 -2026.33819912747 2085.47711169189 59.1389125644282 115.334858872252 0.152914407470458 SHAKE stats (type/ave/delta/count) on step 2110000 Bond: 1 0.957202 3.46534e-06 1000 Angle: 1 104.52 0.000206095 500 2110000 706.006722999375 -1833.04693204476 2102.36746334882 269.320531304061 94.4508914492091 0.153170226994134 2110500 672.211762950251 -1857.24053363719 2001.7318431516 144.491309514408 145.891815732393 0.154576788182325 2111000 717.562693857988 -2109.83181252495 2136.77917126761 26.947358742656 150.646131390233 0.161796199632967 2111500 699.433160082689 -2001.17080495136 2082.79251548486 81.6217105334977 118.611223266274 0.169609341227417 2112000 712.899834023115 -2004.21943914659 2122.89397090953 118.674531762944 215.029615924243 0.174413238468684 2112500 688.579370337154 -2095.92433967241 2050.47178301634 -45.4525566560683 188.294701525286 0.179253831450024 2113000 697.815213847802 -2125.07439624539 2077.97454787795 -47.0998483674389 121.466806066934 0.182306742786868 2113500 715.744537467112 -1973.63204728313 2131.36501200405 157.732964720926 156.694006056415 0.184208724965071 2114000 707.280654392826 -1986.729364314 2106.16101350193 119.431649187928 148.326899918408 0.186611113081002 2114500 732.489503178942 -2038.24891667176 2181.2286605227 142.979743850946 286.721179261417 0.188152387362146 2115000 731.713627083741 -2049.4219899328 2178.91823399983 129.496244067032 226.15721938667 0.191003556116154 2115500 711.09047799781 -2150.2283558234 2117.5060176319 -32.7223381915046 56.228089060899 0.198139244358875 2116000 693.124051024758 -2247.4915938853 2064.00506605412 -183.48652783118 101.203468585918 0.205493661153492 2116500 716.747516100177 -2116.66474023294 2134.35171110464 17.6869708716995 165.182954112661 0.209773351040725 2117000 713.860515842768 -2221.81164565177 2125.75471732238 -96.0569283293898 14.196893029264 0.2130349337284 2117500 685.718999335622 -2132.71385215884 2041.95408661087 -90.7597655479733 208.441128816319 0.217761601836825 2118000 702.409056827226 -2218.7758721811 2091.65422782581 -127.121644355283 58.9846310876703 0.221751231456062 2118500 701.893287205205 -2230.73012096549 2090.11835396428 -140.611767001209 81.2949503491396 0.225443646868306 2119000 675.243776080132 -2242.12972203325 2010.76066050567 -231.36906152758 147.750686304315 0.231477892322237 2119500 679.386095310962 -2375.17355948617 2023.09577983244 -352.077779653735 142.969465936783 0.240598932416518 SHAKE stats (type/ave/delta/count) on step 2120000 Bond: 1 0.957172 1.35194e-06 1000 Angle: 1 104.52 0.000110813 500 2120000 683.577711211081 -2538.5823879026 2035.57769622245 -503.004691680147 185.194582177318 0.253447329978192 2120500 697.972106951076 -2469.9927040778 2078.44174874842 -391.550955329376 167.502340344334 0.260647409007308 2121000 727.41286924118 -2476.66121037275 2166.11131154231 -310.549898830434 225.506557260669 0.265867376044624 2121500 690.818554749768 -2542.00282127083 2057.13969183386 -484.863129436968 95.0181857220957 0.26856172315865 2122000 686.639813040179 -2621.20438446591 2044.69611258485 -576.508271881059 91.6360414453639 0.269924915134162 2122500 696.513724721308 -2549.63941031838 2074.0989355016 -475.540474816782 384.092045756017 0.271644743529787 2123000 689.907975532381 -2615.2871046227 2054.42814241503 -560.858962207667 236.021078277098 0.271957221894446 2123500 698.476635300247 -2568.17904073103 2079.94414801897 -488.234892712066 166.104447836717 0.270781105800981 2124000 684.45090273461 -2545.70416370261 2038.1779114733 -507.526252229317 259.136142755733 0.269549928826308 2124500 711.116144918642 -2559.54088570739 2117.58244933925 -441.95843636814 -111.509472916742 0.265523949599419 2125000 686.531767234656 -2514.47968899773 2044.3743706259 -470.105318371825 229.97431255635 0.259257312223263 2125500 686.569362614144 -2488.96215192105 2044.48632324623 -444.475828674817 -15.9852103756419 0.250707807977003 2126000 686.087746785189 -2458.44749955891 2043.05215354835 -415.395346010566 101.285134238137 0.245398755479475 2126500 684.949428610876 -2367.82263550939 2039.66243640451 -328.160199104884 243.580134534664 0.243068610073253 2127000 662.031367771013 -2273.6224813377 1971.41636471261 -302.206116625091 255.313400287806 0.240716753049982 2127500 729.790597724596 -2199.91336381198 2173.19178094489 -26.7215828670919 269.509833159656 0.237461093942442 2128000 736.34641600701 -2273.76074586486 2192.71388831806 -81.0468575467953 358.567313107881 0.231742179689228 2128500 711.822444493345 -2213.19661656878 2119.68568886497 -93.5109277038155 174.496679448418 0.221622410015396 2129000 703.175577482978 -2192.61219401097 2093.93679544754 -98.6753985634282 151.279921897717 0.212964935272307 2129500 691.342010903175 -2165.50825601748 2058.69845487331 -106.809801144173 92.4498609202325 0.207773120554223 SHAKE stats (type/ave/delta/count) on step 2130000 Bond: 1 0.957197 1.37664e-06 1000 Angle: 1 104.52 9.06505e-05 500 2130000 696.820286720673 -2161.93406752774 2075.01182478716 -86.9222427405798 -0.912298198702602 0.206687603705886 2130500 705.119482203996 -2314.18864825992 2099.72541176546 -214.46323649446 164.835493190995 0.207867257139854 2131000 715.617459513253 -2184.68738586207 2130.9865955573 -53.7007903047756 220.475127395011 0.206572535394254 2131500 716.337833804377 -2179.21159446876 2133.13174718512 -46.0798472836445 46.722346467645 0.204342745724115 2132000 714.117693719183 -2348.08265845529 2126.52054912264 -221.56210933265 203.059849381581 0.205298731713741 2132500 692.511953809066 -2232.48996878985 2062.18234506754 -170.307623722312 333.113846671762 0.204364048342678 2133000 710.345559269565 -2271.847155605 2115.28777686154 -156.559378743454 108.851963133281 0.201700030781745 2133500 739.774252836782 -2202.59235679358 2202.92140105953 0.32904426594996 234.365113662553 0.199275958237355 2134000 649.839626940359 -2267.71525827514 1935.1114423812 -332.603815893945 11.3553491994968 0.194919603819957 2134500 688.545069580294 -2192.93327048828 2050.36964121961 -142.563629268671 96.3598988795909 0.192974055827045 2135000 697.33101273667 -2193.08718687011 2076.5326796512 -116.554507218912 66.3202935159664 0.188607334984174 2135500 669.376501314878 -2115.80878994978 1993.28891815087 -122.51987179891 22.590346003385 0.180968919595559 2136000 727.99244351909 -2110.34005474914 2167.83718477379 57.4971300246548 368.318499519362 0.175784907414798 2136500 695.719645520858 -2064.60415424719 2071.73430323966 7.13014899246718 4.1550871381809 0.174412620911822 2137000 699.477411403602 -2176.44311639962 2082.92428836218 -93.5188280374382 27.5214681084474 0.176523392121549 2137500 659.464316457051 -2164.74823066509 1963.77212424945 -200.97610641564 242.545910449929 0.178150707340321 2138000 687.822587494183 -2121.11306969335 2048.21821293824 -72.8948567551029 89.1125263062892 0.180113463145865 2138500 671.815725629907 -2147.12269393545 2000.55251163896 -146.570182296488 191.295281650064 0.183668978710201 2139000 685.030142518794 -2198.25622784844 2039.90278863958 -158.353439208861 131.735879386739 0.187273638324931 2139500 704.520729138378 -2301.33422550617 2097.94242737916 -203.391798127008 276.799258791588 0.189286932842471 SHAKE stats (type/ave/delta/count) on step 2140000 Bond: 1 0.957186 3.37648e-06 1000 Angle: 1 104.52 0.000304325 500 2140000 732.299496274665 -2278.49606329927 2180.66285240735 -97.8332108919117 262.677905298802 0.192068714920277 2140500 708.48566936893 -2213.16532750937 2109.74934233235 -103.415985177023 300.683140744298 0.200602297952282 2141000 704.05212523553 -2330.36333190041 2096.5470049753 -233.816326925107 78.0834372239657 0.210280569424713 2141500 737.305323052822 -2305.09243307197 2195.56934975747 -109.523083314499 85.5933416563625 0.21469710710263 2142000 729.473517955084 -2212.31817786028 2172.24757153584 -40.0706063244402 267.107434118853 0.21505801190833 2142500 714.334432521985 -2214.74479291552 2127.16596026706 -87.5788326484667 237.205802069319 0.212279762562064 2143000 693.075285754862 -2199.18527499128 2063.85985140753 -135.325423583749 103.639781614634 0.209203771267961 2143500 737.5304709438 -2159.58111276724 2196.23980173054 36.6586889633063 -41.5727158717065 0.20687697416445 2144000 674.357315109553 -2108.93367674466 2008.1209311074 -100.812745637255 133.029071537285 0.204603574083238 2144500 714.387443067564 -2123.21547401998 2127.32381661971 4.10834259972262 393.025201957622 0.201823287102319 2145000 726.497857204191 -2025.56661614256 2163.38656194366 137.819945801098 118.33341580439 0.192687542122144 2145500 724.123890661601 -2099.28962245359 2156.31729495847 57.0276725048766 -19.6049794483651 0.184643086625708 2146000 707.484886305164 -2093.43797164406 2106.76918126222 13.3312096181589 133.40974714313 0.180853046956566 2146500 730.732126530033 -2153.68153757588 2175.99549295198 22.3139553760943 226.90623856339 0.17869509995914 2147000 709.416966668907 -2088.47209750072 2112.52258666331 24.0504891625842 175.219850464077 0.174587365864671 2147500 699.644239436173 -2091.7777985232 2083.42107375561 -8.35672476758873 154.109293205713 0.172423077633904 2148000 688.370623668266 -2030.95912415299 2049.85017108198 18.8910469289954 5.79718180407324 0.170537933390761 2148500 723.953301215928 -2034.47023716136 2155.80930871912 121.339071557761 214.83590675703 0.168825757617411 2149000 707.088778508757 -1967.67347390217 2105.58963988391 137.916165981736 255.339609483648 0.161739540884631 2149500 716.699894226155 -1871.78574283557 2134.20990129572 262.424158460145 19.6721788009276 0.152494639049444 SHAKE stats (type/ave/delta/count) on step 2150000 Bond: 1 0.957211 1.76381e-06 1000 Angle: 1 104.52 0.000124351 500 2150000 691.676590457575 -1849.04059540997 2059.69477565349 210.654180243517 98.9817293607583 0.149815398448027 2150500 699.540562915586 -1996.35502258659 2083.11234278111 86.7573201945233 93.4746940788543 0.148407933454684 2151000 681.987339677092 -1829.07014954659 2030.84184136616 201.771691819566 128.680349874676 0.146228117512811 2151500 684.063975019264 -1863.68645695247 2037.02570680879 173.33924985632 236.612649003865 0.143371299237568 2152000 725.998044808689 -1775.05978928888 2161.89820597785 386.838416688969 324.801635718409 0.139766984494709 2152500 703.190484633932 -1800.06373818022 2093.98118639753 293.917448217319 73.6952843312457 0.136510853513746 2153000 717.876847693614 -1762.41060113091 2137.71466774518 375.304066614265 224.386242219327 0.134719150966615 2153500 721.553019012913 -1680.64439397649 2148.66167819085 468.017284214356 216.581889484278 0.132651218376714 2154000 718.653517174172 -1688.92215478517 2140.02745683416 451.105302048989 143.062391843182 0.131585553362649 2154500 714.545062978083 -1714.4864668113 2127.79318179805 413.306714986749 158.770860659124 0.130742534044498 2155000 721.009061639279 -1738.4341431088 2147.04186601836 408.607722909559 184.670924120302 0.129996990961476 2155500 689.574426550584 -1698.85402551456 2053.43489050408 354.580864989527 197.049507876277 0.12816718559262 2156000 715.251463193576 -1712.32502480932 2129.89672101485 417.571696205528 108.254320801434 0.126012782703506 2156500 695.735475569582 -1597.71001115836 2071.78144242162 474.071431263264 92.6059699997666 0.123392815834555 2157000 705.491369466251 -1745.16688858522 2100.83282852897 355.66593994375 88.8241411554731 0.122403700468356 2157500 667.737492358061 -1755.5504699636 1988.40822935472 232.857759391124 227.416721008387 0.124999715110126 2158000 709.250640957688 -1781.25940477794 2112.02729709708 330.76789231914 200.055499677307 0.130896453152838 2158500 726.295260184054 -1846.85725520588 2162.78326261317 315.926007407293 84.6949388365833 0.135674972258806 2159000 707.074238225605 -1933.95819246046 2105.54634140358 171.588148943123 220.372308228067 0.138969476440535 2159500 710.942087941816 -1778.2642173964 2117.06413738424 338.799919987845 206.035068648591 0.141528722450413 SHAKE stats (type/ave/delta/count) on step 2160000 Bond: 1 0.957188 1.65068e-06 1000 Angle: 1 104.52 0.000115824 500 2160000 703.760118106013 -1795.26942273608 2095.67745760675 300.408034870673 218.831578986477 0.144115130549675 2160500 721.340409814254 -1875.26447979475 2148.0285643024 272.764084507652 135.930363064241 0.145723755287187 2161000 698.031609356377 -1989.5945289908 2078.61893675078 89.0244077599714 186.668311386094 0.147779522097553 2161500 698.907199815826 -2000.64265713566 2081.22629562314 80.5836384874865 170.958050609824 0.150835397319185 2162000 708.134304501638 -1948.64036649741 2108.70303775663 160.06267125922 121.139385131063 0.154419568296154 2162500 716.535164240354 -2040.83757219675 2133.7193635273 92.8817913305566 118.349182283054 0.161252423268391 2163000 711.629540497487 -1992.60423124751 2119.1112537056 126.507022458088 48.1156162172684 0.167741465081708 2163500 708.075073776918 -1886.62050319536 2108.52665877266 221.906155577302 11.3010358790428 0.171470001672744 2164000 694.017755042062 -2067.02587134499 2066.66636400871 -0.359507336279421 33.7607760472473 0.172826100179668 2164500 704.179332904843 -2029.13562103432 2096.92580769253 67.7901866582042 235.396630919658 0.171689374592117 2165000 721.69023378112 -2069.33022785985 2149.07028033977 79.7400524799209 187.524619571889 0.169430352838771 2165500 716.0501228055 -2072.94775336976 2132.27499296001 59.3272395902413 216.177907152371 0.166784357034296 2166000 730.069346979174 -1974.18388528653 2174.02184862579 199.837963339253 186.935555230712 0.16397368348992 2166500 691.448415882687 -2060.32423915892 2059.01531073257 -1.30892842634285 143.195261983869 0.158132156837396 2167000 707.050793657525 -1881.58671268455 2105.47652748323 223.889814798682 168.049743354578 0.151892311407634 2167500 706.686223766968 -1826.43687010853 2104.39090060313 277.954030494601 284.467027503636 0.147839164368853 2168000 723.910604692403 -1955.36644536362 2155.68216576292 200.315720399307 104.069221132725 0.145492712177748 2168500 707.979964398953 -1926.26138933558 2108.24343928596 181.982049950382 148.24127815117 0.145291872803065 2169000 694.269175868055 -1841.33319130679 2067.41505229588 226.081860989093 138.045139971985 0.14625830806296 2169500 688.230833221385 -1897.67289289471 2049.43389900179 151.761006107079 132.02645085617 0.147772914486993 SHAKE stats (type/ave/delta/count) on step 2170000 Bond: 1 0.957187 2.23176e-06 1000 Angle: 1 104.52 0.00015896 500 2170000 708.421057542605 -1881.06965455942 2109.55693934667 228.487284787253 185.309925727206 0.150281881291472 2170500 721.439800559455 -2131.67702176342 2148.32453296964 16.6475112062235 17.865286551896 0.153991812903402 2171000 709.385046186682 -1950.01895066143 2112.42753291798 162.408582256556 230.477441659544 0.158210842355345 2171500 724.865564277772 -1966.11605715188 2158.5258723392 192.40981518732 83.8478972445083 0.161410490307421 2172000 682.206520478285 -2049.08027088481 2031.49452436479 -17.5857465200274 -30.2238057003501 0.168098576523353 2172500 710.877605686117 -2134.19424523602 2116.87212023777 -17.3221249982503 114.412035820542 0.179109713191929 2173000 710.050638196231 -2247.49076975082 2114.40955226589 -133.081217484929 79.6884227593752 0.184842219177 2173500 692.37597535057 -2156.85673659603 2061.77742443783 -95.0793121582055 155.857939582705 0.186425711788716 2174000 737.136103195726 -2048.63543743841 2195.06544191903 146.430004480625 388.070844669889 0.188621082174545 2174500 691.653864786014 -2090.22531161946 2059.62710248422 -30.5982091352398 -21.3104992950412 0.18881358653744 2175000 715.347956381946 -2141.07865378844 2130.18406125263 -10.8945925358066 360.500750259572 0.190506686717024 2175500 722.876144572352 -2171.45827396208 2152.60172016987 -18.85655379221 159.579810094205 0.190320479530726 2176000 707.839820825905 -2251.8289842517 2107.82611565635 -144.002868595356 96.4869509697964 0.189222030012448 2176500 719.539158774112 -2208.67034151829 2142.66474628658 -66.0055952317175 52.2401692735252 0.186455995811791 2177000 707.868689662687 -2081.32323212862 2107.91208212264 26.5888499940211 194.045424818694 0.182234914510437 2177500 699.463683267501 -2055.45942248896 2082.88340831709 27.4239858281303 148.528303750817 0.177701002798638 2178000 734.305924395128 -2133.26282621398 2186.63765273233 53.3748265183485 149.893901966261 0.175137116370415 2178500 721.602082477022 -2014.91143454058 2148.80778080889 133.896346268305 260.381622791042 0.17245785026434 2179000 705.268914213149 -2016.77035475934 2100.1703947717 83.4000400123623 264.082407881783 0.168273820965683 2179500 729.761038721181 -1968.97272124316 2173.10375928022 204.131038037056 206.435168812568 0.163849443944803 SHAKE stats (type/ave/delta/count) on step 2180000 Bond: 1 0.957228 1.34115e-06 1000 Angle: 1 104.52 0.000130359 500 2180000 709.091992616861 -1945.3686199636 2111.5548694289 166.186249465298 124.546341916835 0.15771647843677 2180500 710.00780719108 -1965.93388628733 2114.28200884638 148.348122559054 299.287802167889 0.150856503871673 2181000 676.892310651803 -1825.12502810023 2015.66971495626 190.544686856029 181.870219724367 0.145350647042087 2181500 700.02070000663 -1887.68186806292 2084.54210905001 196.860240987089 150.551502921678 0.143945175225962 2182000 681.905740079162 -1716.72385396266 2030.59885169747 313.874997734809 139.711559938758 0.144549424907704 2182500 735.144420938181 -1850.06647284516 2189.13455225583 339.068079410667 97.3497416506033 0.144437757317159 2183000 690.521841274492 -1770.40445709226 2056.2561297713 285.851672679039 281.433456346648 0.144240110876331 2183500 740.688323180476 -1799.77964745137 2205.64334645636 405.863699004989 83.1771957532904 0.142633706221724 2184000 691.659867110704 -1697.71096707475 2059.64497638218 361.934009307432 252.189421955461 0.141009710743948 2184500 714.878915452214 -1790.47060215089 2128.78733745735 338.316735306457 166.121903997969 0.137300135763376 2185000 687.831108824137 -1722.63643952211 2048.24358800374 325.607148481634 145.297867440344 0.128443580631644 2185500 703.243513064065 -1684.69538375411 2094.13909600733 409.443712253225 91.7210554655599 0.124489998660976 2186000 691.726695175166 -1645.93186352545 2059.84397894659 413.912115421136 225.436636851952 0.123504268843497 2186500 722.223068805208 -1719.80233238375 2150.65697205457 430.85463967082 103.329103719866 0.123300481621657 2187000 718.578400811574 -1759.0466348948 2139.80377313322 380.757138238414 252.181304034251 0.1250174563331 2187500 730.307385851208 -1727.84087983384 2174.73068773917 446.889807905337 175.114124922334 0.127565439476883 2188000 724.824724904524 -1750.22945884704 2158.40425965941 408.174800812367 135.528682749782 0.130626613975449 2188500 712.551291360415 -1801.07251129508 2121.85607037717 320.783559082092 220.279611911531 0.134001715099141 2189000 718.507978637997 -1815.55623489008 2139.5940679256 324.037833035519 186.216990637082 0.137836253853067 2189500 691.263751216946 -1884.69862420988 2058.46541089134 173.766786681465 5.2601557711695 0.143179461664152 SHAKE stats (type/ave/delta/count) on step 2190000 Bond: 1 0.957171 1.2574e-06 1000 Angle: 1 104.52 9.96624e-05 500 2190000 710.785923674494 -1964.46084177893 2116.59910686278 152.13826508385 57.9119811520932 0.150995940658441 2190500 688.362968782316 -2075.71527918358 2049.82737613877 -25.8879030448079 69.8856544859284 0.155519251075789 2191000 671.939366980398 -1954.94642600172 2000.92069446772 45.9742684660041 179.797052298656 0.158428787734598 2191500 681.002645850914 -1967.22897205285 2027.90959129817 60.6806192453173 236.383922653933 0.16123695272569 2192000 724.865510895806 -1822.15190656897 2158.52571337683 336.373806807854 55.887790753565 0.163014824074334 2192500 685.853942621071 -1864.40799401022 2042.35592467201 177.947930661797 274.593496638578 0.165040942209347 2193000 709.327562285465 -1870.95176347504 2112.25635567611 241.304592201066 264.823123954673 0.165417323809763 2193500 704.862794112896 -1940.64774723734 2098.96103846224 158.313291224893 255.567381174228 0.165134742817578 2194000 708.889184254144 -1958.68053463213 2110.95094075629 152.270406124164 277.839682778184 0.164608797931252 2194500 682.959601232038 -2032.08958353453 2033.73707025336 1.64748671882626 151.521235163505 0.161201102633579 2195000 708.039858353149 -1944.46946840717 2108.42179325406 163.952324846892 69.7639139529485 0.15817871747705 2195500 684.107436609266 -1914.24414802507 2037.15512800231 122.910979977243 18.5971978674803 0.154875407173671 2196000 687.062291568479 -1945.89512817425 2045.95418149967 100.05905332542 180.58392240036 0.151186071280422 2196500 706.808995380412 -1942.2505180551 2104.75649350347 162.505975448373 -8.3143075396673 0.147251603682664 2197000 769.070547859093 -1912.95449659626 2290.16076499917 377.206268402917 177.740352647428 0.144694121830282 2197500 712.354219041541 -1839.56780995757 2121.26922266365 281.70141270608 196.370169021191 0.141003185745927 2198000 725.877076865416 -1878.1162313865 2161.53798409927 283.42175271277 197.620997232452 0.136921518444657 2198500 713.823832903183 -1755.76432876405 2125.64548179228 369.881153028229 163.180981181843 0.130696848884716 2199000 711.318678005108 -1830.00678023498 2118.18555828619 288.178778051209 157.63695759081 0.127334536398973 2199500 702.545168502399 -1940.98784454796 2092.05954515204 151.071700604087 90.2235704101019 0.126091896821222 SHAKE stats (type/ave/delta/count) on step 2200000 Bond: 1 0.957203 1.48324e-06 1000 Angle: 1 104.52 0.000170011 500 2200000 711.84275259851 -1828.21990427734 2119.74616293434 291.526258656995 233.242227087136 0.125350570492778 2200500 702.679386252271 -1839.91627899629 2092.45922269213 252.542943695838 134.192485954363 0.124939127636224 2201000 701.80437006751 -1776.56038190435 2089.85357391172 313.293192007376 149.205358266077 0.125616941036936 2201500 692.008169523068 -1820.60711863319 2060.68216149007 240.075042856879 169.082785834359 0.126736899335805 2202000 679.20197110068 -1849.68175723148 2022.54748937528 172.865732143798 128.123535217501 0.129719287588857 2202500 700.572486859203 -1932.98686286513 2086.18523607382 153.198373208689 234.354642064412 0.134273492607533 2203000 682.49608698952 -1809.9141021581 2032.35680398885 222.442701830751 200.065454209784 0.139681322252735 2203500 701.893158989097 -1847.66065259854 2090.11797215861 242.457319560067 249.051302738797 0.142583573110642 2204000 693.357229768518 -1760.99520420257 2064.69943253542 303.704228332856 140.147205047529 0.144140782180335 2204500 706.319533909358 -1860.68868244123 2103.29896082314 242.610278381912 101.51212998966 0.144495299653291 2205000 725.48822050229 -1753.0115369116 2160.38003625101 407.36849933941 280.895009100097 0.143904550369497 2205500 706.124939829211 -1735.27622310574 2102.71949288136 367.443269775616 89.0060421345388 0.144137076356609 2206000 700.572647554713 -1783.94894649598 2086.18571459761 302.236768101634 192.345610511469 0.147989202147065 2206500 692.640326222657 -1770.89508805927 2062.56461619433 291.669528135059 140.536713327876 0.155571648628399 2207000 707.25547322447 -1823.65302004736 2106.0860282825 282.433008235145 277.501775515105 0.162146474683892 2207500 700.209550326705 -1900.36904058899 2085.1044730551 184.735432466116 147.397481146248 0.163151816557584 2208000 699.627029247451 -1986.28972311879 2083.36982475241 97.0801016336245 287.150453145908 0.162057254750651 2208500 700.842048322847 -1843.74715728391 2086.98794408222 243.240786798319 50.4037878221623 0.159600135353817 2209000 703.918971028253 -1823.27145272124 2096.15049448345 272.879041762212 247.065464536451 0.158094777001469 2209500 684.404360039348 -1918.69407353463 2038.03931527444 119.345241739808 136.071118389341 0.155514268765793 SHAKE stats (type/ave/delta/count) on step 2210000 Bond: 1 0.957207 1.238e-06 1000 Angle: 1 104.52 0.000121065 500 2210000 699.258746002907 -1941.48589876638 2082.27314013823 140.78724137185 27.6539313827525 0.153127920960766 2210500 678.829835870579 -1907.8391867411 2021.43933420587 113.600147464772 172.046238079483 0.152341684906539 2211000 665.746639228816 -1933.45235516301 1982.47980869401 49.0274535309986 137.162395138331 0.152960466552411 2211500 677.636158168788 -1909.5370919048 2017.8847658424 108.347673937599 162.530117492039 0.154234898614787 2212000 708.809237447413 -1949.56248484553 2110.71287281757 161.150387972034 26.89991020819 0.15758563896965 2212500 723.537716743954 -2093.90506589933 2154.57176912681 60.6667032274786 284.813434029677 0.164406484044558 2213000 718.289555631146 -2105.8709588825 2138.94364150912 33.0726826266168 158.139644440664 0.169182599252759 2213500 690.140748926578 -2047.29845395743 2055.12130183456 7.82284787712433 208.719249233731 0.173709764201297 2214000 695.028049871386 -2040.21817822579 2069.67484949244 29.4566712666492 167.882409904005 0.175877239488832 2214500 697.701449301873 -2083.08858109735 2077.63577648661 -5.45280461073799 214.022527667735 0.175061686899727 2215000 685.272076757471 -2055.93506103646 2040.62322748966 -15.3118335467996 113.76841289367 0.173425602317416 2215500 717.35231024001 -2075.00852028419 2136.15268477839 61.1441644941979 123.366327486347 0.170433972410107 2216000 704.55009622654 -1851.06976336913 2098.02987755298 246.960114183846 299.188963671215 0.166366553461564 2216500 711.80654916371 -1962.04860823475 2119.6383552876 157.589747052853 106.243676419259 0.159228040365153 2217000 712.951093460665 -1832.31673356313 2123.04661276149 290.729879198364 219.048591250834 0.15201903121628 2217500 711.472164359352 -1875.11906466913 2118.64261443979 243.523549770658 120.2517315555 0.146924765620875 2218000 699.857248393365 -1792.79067925481 2084.05537805671 291.264698801904 193.142604706231 0.144791087639633 2218500 677.859108957119 -1779.63940676404 2018.54867521896 238.909268454926 188.234825539663 0.142669452937025 2219000 706.477482145173 -1761.88978270118 2103.76930369815 341.879520996973 261.770629463639 0.140342970882425 2219500 694.332466747304 -1647.25639326013 2067.60352172673 420.347128466606 171.723955224477 0.1377472717973 SHAKE stats (type/ave/delta/count) on step 2220000 Bond: 1 0.957204 2.3053e-06 1000 Angle: 1 104.52 0.000183919 500 2220000 729.894477772307 -1711.5824159963 2173.50111798841 461.918701992111 147.423372971071 0.136222286673658 2220500 703.614725863003 -1790.86423807051 2095.24450433425 304.380266263748 46.0014191353017 0.134868997528272 2221000 694.27407487483 -1866.06923958739 2067.4296407015 201.360401114111 111.150764966837 0.133833504694225 2221500 687.135901900724 -1813.97956321149 2046.17338049939 232.193817287901 79.0547559993385 0.131287175759192 2222000 686.401250261409 -1674.3088047742 2043.98571336666 369.676908592464 121.876866719555 0.124940557721113 2222500 684.176221989496 -1706.98694072574 2037.35995911884 330.373018393107 50.6359923960749 0.120409043829618 2223000 713.680180672495 -1588.7537459349 2125.21770997936 536.463964044452 102.885182889257 0.118779099172238 2223500 700.61585249398 -1678.92523274504 2086.31437152907 407.389138784032 209.183939878694 0.117927201464942 2224000 711.428218356802 -1640.89417542894 2118.51175074842 477.617575319477 67.3558797004535 0.117022274774753 2224500 701.35806749811 -1652.48634065656 2088.5245610707 436.038220414141 106.44788367949 0.117516144042053 2225000 700.095675639844 -1572.81473615253 2084.76537368288 511.950637530346 173.509630449182 0.120293502020053 2225500 711.893761944383 -1678.67724158642 2119.89806005599 441.220818469569 152.868663758392 0.125149376321139 2226000 690.8853341516 -1764.87104692858 2057.33854948926 292.46750256068 11.8361809557259 0.132178316696554 2226500 715.140469066217 -1643.85832964903 2129.56619945694 485.707869807913 157.903512795494 0.136446304384581 2227000 715.279769559796 -1799.71049714267 2129.98101253986 330.270515397184 104.928113743387 0.137832418932478 2227500 707.767895605433 -1856.61548451744 2107.61193463174 250.996450114298 4.37224279824709 0.13868999948042 2228000 707.588584614681 -1817.4513281063 2107.07797712043 289.626649014126 172.638545148533 0.14076332811288 2228500 717.584783280323 -1920.24495805152 2136.84494979533 216.599991743805 101.325749021894 0.143827062487451 2229000 714.889220164988 -1868.80021341911 2128.81802313235 260.017809713241 177.162863173219 0.148500922568379 2229500 710.910897825314 -1829.24650988347 2116.97125854333 287.724748659854 330.233714193153 0.153027390665629 SHAKE stats (type/ave/delta/count) on step 2230000 Bond: 1 0.95719 1.36398e-06 1000 Angle: 1 104.52 9.21729e-05 500 2230000 764.187649065388 -1830.71227105233 2275.62032619556 444.908055143236 229.974130865585 0.156086012825851 2230500 680.091370334953 -2023.62706748848 2025.19596842109 1.56890093260631 255.608395209834 0.157492125005969 2231000 694.2143903318 -2091.3903575396 2067.2519103241 -24.1384472155055 199.166444425487 0.158611930025164 2231500 704.925931800642 -1988.30990518786 2099.14905171495 110.839146527091 99.8561231370048 0.159142470180507 2232000 712.460685055359 -2002.8261874005 2121.58626027266 118.76007287216 56.8411681351499 0.158739924899987 2232500 714.929479379632 -1917.75208796986 2128.9379081989 211.185820229033 28.0838975137664 0.157769861839648 2233000 708.227695946815 -1976.41567674516 2108.98114153284 132.56546478768 279.502458585483 0.155672800498175 2233500 714.171584864581 -1926.44216496724 2126.68102775118 200.238862783946 117.408853245056 0.153723451387976 2234000 712.169817006958 -1931.03338449983 2120.72010489316 189.68672039333 113.002488578848 0.152036326234132 2234500 712.65302229204 -1852.64041608572 2122.15900771998 269.518591634257 83.5850000231485 0.151563402056973 2235000 690.93077308018 -1828.00596430329 2057.47385885942 229.467894556123 205.648166627332 0.153400047653293 2235500 708.460042638754 -1975.1866192107 2109.6730303059 134.486411095199 68.6357990100717 0.155515718746024 2236000 702.475220453711 -1933.99497210018 2091.85125180738 157.856279707199 175.792309151106 0.158713069812679 2236500 711.312550877573 -2022.08604874319 2118.16731274666 96.0812640034728 89.4393357066259 0.162960378541036 2237000 697.88970065994 -2048.1349578543 2078.19635688512 30.0613990308207 166.31246207359 0.16735218682068 2237500 696.595821159334 -2139.89768448482 2074.34340467525 -65.5542798095753 158.616698613052 0.171352754907021 2238000 708.41181789501 -2104.33027811521 2109.5294252539 5.19914713868639 85.0361829487745 0.17504319132072 2238500 704.083650622386 -2213.90760422518 2096.64088219408 -117.266722031104 216.606689985967 0.179375591770722 2239000 689.24031754453 -2142.80894508128 2052.43997093652 -90.368974144752 186.400682188903 0.184063253856257 2239500 701.565174568975 -2129.18894990524 2089.14129056212 -40.0476593431222 181.448195961057 0.187152113544159 SHAKE stats (type/ave/delta/count) on step 2240000 Bond: 1 0.9572 1.55601e-06 1000 Angle: 1 104.52 0.000123136 500 2240000 691.082575771363 -2121.55168018503 2057.92590135193 -63.6257788331054 51.3970472905755 0.18781441782017 2240500 733.518241520596 -2063.15120828805 2184.29206763674 121.140859348685 85.9679241403528 0.188378873619521 2241000 696.255031258229 -2191.05356618379 2073.32859054306 -117.724975640737 197.095355051274 0.186876662370909 2241500 732.305509138323 -2169.88444297163 2180.68075768857 10.7963147169439 248.781124529052 0.183406379274031 2242000 718.911267327058 -2065.80771404818 2140.79499277602 74.9872787278409 312.056014312354 0.179600615075452 2242500 715.69350242562 -2068.02321621196 2131.21303836524 63.1898221532733 229.723649321674 0.175704171185124 2243000 691.826448664996 -2054.26300696739 2060.14102780539 5.8780208380017 204.681862465703 0.170422986786954 2243500 724.908397158394 -2016.43945217063 2158.65342134355 142.213969172918 282.027929231694 0.167039333544074 2244000 713.190773104 -1950.63136254513 2123.76033781164 173.128975266508 128.385955013503 0.165473486255148 2244500 716.846161618273 -2017.04436198026 2134.64546061282 117.601098632555 178.286088547841 0.165599822375364 2245000 701.294401588394 -2024.09099315151 2088.33497486316 64.2439817116529 22.3188622120053 0.166575241238048 2245500 709.464260974584 -2047.53920204357 2112.66342102963 65.1242189860659 160.952621021661 0.168030623497644 2246000 704.72162428244 -2026.98855695359 2098.54065881331 71.5521018597155 135.601757532224 0.170205049172561 2246500 698.179245268736 -2137.83627095265 2079.05857128746 -58.7776996651833 276.952883799588 0.172673245895642 2247000 736.097874521697 -2025.83950551937 2191.97377421575 166.134268696385 333.30568759252 0.174768296158481 2247500 705.43844652862 -2113.57289588529 2100.67523305783 -12.8976628274572 302.411851135236 0.179591969982957 2248000 689.908510783136 -2279.1893177239 2054.42973630038 -224.759581423513 56.7734077220231 0.187564365394711 2248500 697.559829536228 -2235.45045546624 2077.21405700752 -158.236398458725 -89.1264230874229 0.195748096716793 2249000 711.459065697213 -2258.84376323139 2118.60360886067 -140.240154370718 146.259627384233 0.201172784044615 2249500 711.116262819318 -2304.6015135062 2117.58280042733 -187.018713078864 282.028977041332 0.204113299954226 SHAKE stats (type/ave/delta/count) on step 2250000 Bond: 1 0.957215 1.77448e-06 1000 Angle: 1 104.52 0.00011229 500 2250000 707.024056218204 -2200.50981873682 2105.39690795462 -95.1129107821989 226.097180095597 0.202616055002466 2250500 680.174725310234 -2186.52460003569 2025.44418530377 -161.080414731918 81.0468890782072 0.198644236047488 2251000 706.626055263452 -2160.62800212894 2104.21172907403 -56.4162730549106 201.508572998877 0.195896971612163 2251500 704.345066936035 -2100.52790280036 2097.41933533666 -3.10856746369927 93.7980258722763 0.193175962620655 2252000 696.390397383181 -2081.85039436943 2073.73168774804 -8.11870662139336 154.84528720655 0.187666927266778 2252500 711.838084083853 -2086.16999862004 2119.73226089488 33.5622622748433 206.660689335827 0.17696515997376 2253000 736.021194478983 -2041.97895475836 2191.74543414244 149.766479384077 116.674084295242 0.170185629496807 2253500 718.822411895497 -1993.23017031061 2140.53039647379 147.300226163187 160.609333637051 0.168117471951511 2254000 760.77596610225 -1954.82059763488 2265.46091691049 310.640319275605 128.161889053372 0.16588957326695 2254500 724.820494232482 -1908.33813895673 2158.39166144049 250.053522483764 126.748509286564 0.162402257657872 2255000 708.480338500256 -1966.24376999506 2109.73346791573 143.489697920674 92.0104149481143 0.157985559261029 2255500 691.607284270529 -1910.51935127185 2059.48839366319 148.969042391338 120.881123562301 0.155750022417299 2256000 692.144059417799 -1833.19605284914 2061.08681839201 227.890765542873 89.2187642866059 0.15409805954453 2256500 703.697546392695 -1882.84452783281 2095.49112972924 212.646601896433 71.9166465689711 0.153243833764201 2257000 697.349162104984 -1932.34946286133 2076.58672537085 144.237262509527 89.6326028752825 0.154341014188175 2257500 731.11802378676 -1976.34591763993 2177.14462908667 200.798711446739 335.26148504262 0.158550704583108 2258000 738.086766685617 -1895.01890329631 2197.89635545658 302.877452160274 341.785145735181 0.164426114769672 2258500 741.102603800778 -2007.36549931222 2206.87700340104 199.511504088819 240.560998399631 0.167997707882785 2259000 713.783139702714 -2020.4597864161 2125.52430439006 105.064517973954 255.932439878261 0.169904417362996 2259500 721.412750458759 -1973.46663411551 2148.24398238884 174.777348273334 236.084141477586 0.170094795211903 SHAKE stats (type/ave/delta/count) on step 2260000 Bond: 1 0.957214 1.32265e-06 1000 Angle: 1 104.52 0.0001052 500 2260000 718.616487289129 -2002.68904274065 2139.91718815972 137.228145419077 190.587307725112 0.168562516073651 2260500 718.608411440253 -2008.27206237472 2139.89313966081 131.62107728609 214.24913032979 0.161553644383449 2261000 712.185570096571 -2013.43958193083 2120.76701490403 107.327432973203 216.500002328551 0.153500990201797 2261500 713.869136985012 -2002.65757735415 2125.78038961184 123.122812257691 194.727729541851 0.151083716635684 2262000 696.956230847613 -1934.89978476038 2075.41664318336 140.516858422989 15.6491757237849 0.14978101678961 2262500 700.264752963277 -1914.10308088285 2085.26885708041 171.165776197559 136.621120824143 0.149806479311869 2263000 713.125377886202 -1957.46350602281 2123.56560201992 166.102095997115 177.450362930232 0.150414874655514 2263500 710.479812643738 -1934.67127019986 2115.68756048472 181.016290284857 117.501750934737 0.15058543425742 2264000 717.737833266886 -1956.19384674374 2137.30070652049 181.106859776755 266.501992546684 0.149912170278369 2264500 686.712154249397 -1883.94009595608 2044.91153235291 160.971436396828 157.928948667282 0.147116906945609 2265000 711.787587887258 -1908.29633384584 2119.58189184416 211.285557998315 109.891306984947 0.142294755291594 2265500 674.151277046212 -1826.63636710917 2007.50738493784 180.871017828669 38.7933245279282 0.136711958407285 2266000 675.889613594727 -1850.8130535718 2012.68385434088 161.870800769083 121.29040985875 0.133468770696936 2266500 678.59849750007 -1736.51346242901 2020.75044804184 284.236985612837 161.167363467049 0.132214615093594 2267000 697.610640237471 -1857.49103551461 2077.36536259938 219.874327084769 258.858636057371 0.13196312771428 2267500 694.250309869052 -1784.24710201694 2067.35887257241 283.111770555472 195.346016495334 0.131735014761499 2268000 701.976555520887 -1795.76730673708 2090.36631278948 294.599006052404 74.4288375082376 0.132440512324199 2268500 702.133630803888 -1778.0846595322 2090.83405616007 312.749396627874 141.317197972269 0.135032863097947 2269000 692.117624165815 -1889.65976056915 2061.00809872569 171.348338156539 89.8568351274242 0.141809067111279 2269500 722.525181939887 -1950.12508442248 2151.55661338079 201.431528958312 241.132039168093 0.148167203174338 SHAKE stats (type/ave/delta/count) on step 2270000 Bond: 1 0.957189 1.11431e-06 1000 Angle: 1 104.52 9.37639e-05 500 2270000 705.008364102986 -1981.39163750723 2099.39452103519 118.002883527958 129.695652244207 0.151408808149291 2270500 711.785256059095 -1856.20088588962 2119.57494805807 263.374062168456 124.668015824054 0.152936292362429 2271000 719.726400392956 -1926.25214531308 2143.2223198541 216.970174541022 203.034072949701 0.154156285110876 2271500 706.249020428809 -1943.05878081229 2103.08898371895 160.030202906664 118.499900173353 0.154634703841229 2272000 726.976568235074 -1973.09774267723 2164.81208164891 191.714338971679 236.543805160471 0.155499939697263 2272500 715.543280906994 -1948.01391690403 2130.7657043346 182.751787430568 79.631849658954 0.158058862974408 2273000 712.448669369491 -1864.32628286738 2121.55047961194 257.224196744565 248.411947317015 0.163896926842934 2273500 762.15755432527 -1949.13568505531 2269.57505071857 320.439365663257 281.286191547137 0.17064960815628 2274000 727.936229852413 -2005.39033333322 2167.66979007348 162.279456740258 281.357811397178 0.17575366479729 2274500 732.261657303914 -1984.97547270307 2180.55017441384 195.574701710776 376.750811561923 0.178004410099759 2275000 734.048662089092 -2006.77496431673 2185.87156951508 179.09660519835 177.73681460776 0.177006301428579 2275500 705.24132921225 -1963.12093765425 2100.08825134944 136.967313695194 159.045816971278 0.175376152760371 2276000 706.107844772577 -2013.77512802617 2102.66858672186 88.8934586956912 147.798277343413 0.176042714082538 2276500 721.815088432031 -2131.03262196835 2149.44207617 18.4094542016487 201.155924055617 0.179477226130215 2277000 715.00397748178 -2164.45649745703 2129.1597508258 -35.2967466312348 105.116295361545 0.183621987586686 2277500 694.477813694611 -2166.80821297826 2068.03634011636 -98.7718728618947 202.873193490102 0.188509600390608 2278000 720.410149591991 -2285.55235888737 2145.25840821178 -140.293950675585 41.4824450063861 0.194262997172253 2278500 696.719883996646 -2172.04757288247 2074.71284261978 -97.3347302626921 138.162467825492 0.199028872998098 2279000 680.713355323036 -2262.07417600739 2027.04813350541 -235.026042501976 204.283574009856 0.203212615026385 2279500 727.386983829373 -2374.02303956589 2166.03422920614 -207.98881035975 195.04481585134 0.205565107737615 SHAKE stats (type/ave/delta/count) on step 2280000 Bond: 1 0.957203 1.28467e-06 1000 Angle: 1 104.52 0.00014399 500 2280000 724.473271010129 -2318.75178980302 2157.35768997618 -161.394099826838 74.817352780129 0.205946753436587 2280500 708.74359861328 -2259.06844622287 2110.51741157801 -148.551034644862 148.089445160459 0.203673630852338 2281000 676.777078402978 -2366.99493998571 2015.32657299632 -351.668366989385 45.6358347155555 0.200681047907237 2281500 676.750421114362 -2203.38432811353 2015.24719214282 -188.137135970711 264.521444484065 0.19810094658599 2282000 695.763548710495 -2289.57379940119 2071.86503944149 -217.708759959705 205.013213786023 0.193322551578664 2282500 713.741529935819 -2200.17786259367 2125.40039760953 -74.7774649841404 109.551083463126 0.1867429659174 2283000 708.131269706854 -2212.8500155185 2108.69400065599 -104.156014862505 35.0396342508836 0.181139011588797 2283500 685.86053492601 -2280.83989656076 2042.37555543042 -238.464341130335 123.747088251749 0.177954799600462 2284000 712.253387467298 -2094.42800135176 2120.96896345356 26.5409621018011 268.171190426513 0.177382692923457 2284500 730.102940892314 -2194.33319073984 2174.12188556262 -20.2113051772212 62.3044301620087 0.17743333398601 2285000 726.406601788437 -2154.83163578213 2163.11481889832 8.2831831161925 376.626952055453 0.177341784465569 2285500 730.183952770873 -2150.58546429649 2174.36312510337 23.7776608068834 254.263092896858 0.176759763278554 2286000 711.963924735226 -2065.17681644865 2120.10699286612 54.9301764174661 284.105084058503 0.175789606489611 2286500 755.838895504876 -2143.82076863055 2250.75916372593 106.938395095378 232.249841123253 0.17413457302191 2287000 728.451370166324 -2066.46912368073 2169.20378996292 102.734666282193 270.063301715037 0.170084497374898 2287500 709.193295688507 -2021.1205533802 2111.85653267774 90.7359792975431 60.3344112348826 0.163800797995959 2288000 686.497696471185 -1945.33670952496 2044.27291371021 98.9362041852517 148.885137564847 0.158319225297395 2288500 704.877402207312 -1935.85818719726 2099.00453887293 163.146351675673 135.247354474172 0.156050381203969 2289000 724.529025170473 -1886.99478375182 2157.5237163451 270.528932593285 289.605582762211 0.155529137108233 2289500 700.304652427905 -1928.01707049405 2085.38767087284 157.370600378782 169.266810389985 0.154934188404401 SHAKE stats (type/ave/delta/count) on step 2290000 Bond: 1 0.95721 1.66375e-06 1000 Angle: 1 104.52 0.00015564 500 2290000 692.985863908154 -1926.58653724494 2063.59356841771 137.007031172772 187.680700022792 0.153449079482648 2290500 716.812487958578 -2000.78018375704 2134.54518620436 133.765002447325 131.252385651848 0.150579244352958 2291000 673.445573427142 -1920.58104185671 2005.40592006624 84.8248782095254 143.137284797323 0.14772333893892 2291500 648.680726279402 -1932.98313019807 1931.66043410681 -1.32269609126797 157.270974757639 0.143468596836156 2292000 705.340338972368 -1883.85148621789 2100.38308550816 216.531599290275 116.453389030273 0.135879273199055 2292500 674.850671039268 -1855.39586755468 2009.59006082061 154.19419326593 114.488674551999 0.129473409828592 2293000 693.224840240895 -1677.47252882517 2064.305199129 386.832670303831 162.548519869347 0.128291220517572 2293500 700.652982466916 -1688.91145564042 2086.42493824816 397.513482607742 157.831483539736 0.128289549108113 2294000 686.647456253022 -1685.98084482557 2044.71887276754 358.738027941965 177.858151671211 0.129208591170161 2294500 697.369384509059 -1732.44828858363 2076.64694423701 344.198655653377 87.2482922973907 0.131289489806234 2295000 680.033710868401 -1815.94591760197 2025.02426837563 209.078350773655 190.635119499606 0.136309462795342 2295500 716.095191481366 -1854.87054862237 2132.40919978081 277.538651158436 195.142878085925 0.140566030961562 2296000 734.044606618001 -1944.03499206996 2185.85949301468 241.824500944719 84.0006197400605 0.143466177375872 2296500 684.847259827398 -1843.84513979399 2039.35819521366 195.513055419674 314.983801964002 0.144544387195262 2297000 681.377904569954 -1862.72879419963 2029.02704768427 166.298253484643 215.942042737245 0.144484704913431 2297500 713.663799320913 -1793.76737599842 2125.16892911162 331.401553113199 118.169020213903 0.145296088020522 2298000 704.861111775817 -1895.56460400746 2098.95602874969 203.391424742229 275.591516066258 0.146482853783431 2298500 719.384625681197 -1808.15066805093 2142.20457312396 334.053905073029 99.6165509002799 0.145895895770485 2299000 706.207823761053 -1762.67483084517 2102.96630707712 340.291476231949 260.559111606414 0.144754408967722 2299500 665.592653699925 -1800.43049703541 1982.02126608355 181.590769048139 113.501936346066 0.14302749367167 SHAKE stats (type/ave/delta/count) on step 2300000 Bond: 1 0.957194 1.5586e-06 1000 Angle: 1 104.52 0.000130193 500 2300000 730.737486169635 -1794.04774135837 2176.0114530435 381.963711685125 176.881642005566 0.143286441042483 2300500 696.659213560131 -1808.40769684929 2074.53217641993 266.124479570642 203.22275734551 0.145898844770293 2301000 672.382474765273 -1755.12975254667 2002.24019378597 247.110441239302 81.868931780172 0.149494060228139 2301500 698.995030647312 -1833.42733267389 2081.48784084131 248.06050816742 142.481310649797 0.151954122707362 2302000 714.343748580258 -1957.69400351066 2127.19370189778 169.499698387122 204.707767383348 0.155718395498277 2302500 700.162112486392 -1814.44033593505 2084.96321126714 270.522875332093 258.814339880921 0.159410874543418 2303000 717.948959819422 -1877.01134138605 2137.92940534196 260.91806395591 163.496106382007 0.163826509287992 2303500 698.245169590194 -1863.86102082565 2079.25488265952 215.393861833874 43.1255461912659 0.16808178715541 2304000 710.784389035089 -1946.46423163211 2116.59453696868 170.130305336573 298.525373211801 0.170208784367943 2304500 701.332577978654 -2090.52778486662 2088.44865763435 -2.079127232274 201.324655139498 0.171224236155819 2305000 728.509681269443 -2121.66978307169 2169.3774304708 47.7076473991146 140.40397055012 0.170065011880644 2305500 724.245656937897 -1962.23979548234 2156.67989413647 194.440098654127 121.181217526831 0.167607142691441 2306000 734.483634418629 -1956.80746642063 2187.16684283654 230.359376415912 106.483535930154 0.166441589140423 2306500 670.155343352585 -1991.46925769156 1995.60817674406 4.1389190524967 136.486050021214 0.164758964635748 2307000 689.538163852083 -2034.23574320148 2053.32690638017 19.0911631786907 300.432058783489 0.161547330314269 2307500 718.558431834358 -2114.78262794096 2139.74430892897 24.9616809880058 54.472861310945 0.153405412329863 2308000 698.838435334139 -2009.97197299494 2081.02152673891 71.0495537439624 62.2824571062445 0.146677624952708 2308500 745.225340269994 -1922.29057188766 2219.15380860768 296.863236720018 174.47805977079 0.144332060258566 2309000 713.248074408718 -1827.79133377073 2123.93097131231 296.139637541584 276.686248755427 0.143348516475473 2309500 715.868632654473 -1830.84610421719 2131.73454628151 300.888442064323 140.585036725027 0.142526047661807 SHAKE stats (type/ave/delta/count) on step 2310000 Bond: 1 0.957191 2.0792e-06 1000 Angle: 1 104.52 0.000137399 500 2310000 706.491289275814 -1715.87219627275 2103.81041897549 387.938222702743 167.66383338915 0.143192753527913 2310500 747.813006420252 -1662.50998276998 2226.85943653314 564.34945376316 161.454243946682 0.145328478844453 2311000 682.636783874077 -1761.22573525629 2032.77577528566 271.550040029367 122.276940179678 0.14935837515091 2311500 704.530238811477 -1845.07853957861 2097.97074556177 252.892205983164 180.067622058069 0.155069662494013 2312000 720.182564072918 -1841.32398972118 2144.5806973985 303.256707677317 128.771017661838 0.159765428090639 2312500 709.115308986662 -2013.27981430392 2111.62430159666 98.3444872927421 123.320614677003 0.161626129538855 2313000 702.742522606429 -1939.52797251311 2092.64723197365 153.119259460538 69.7705968110004 0.162332750969902 2313500 701.682649771482 -1948.71878386848 2089.49111165511 140.77232778663 195.901046064781 0.162049642445672 2314000 713.41833659412 -1939.48445655034 2124.43798302646 184.953526476124 162.654157240636 0.158759294844581 2314500 705.803749211931 -1870.4397852215 2101.76304206963 231.323256848129 45.1215089700323 0.153185351085722 2315000 701.938328506097 -1927.38942632994 2090.25247926708 162.86305293714 230.340089550913 0.149201680727484 2315500 674.977468704496 -1943.15760036376 2009.96764261568 66.8100422519228 216.920736067816 0.147487477663602 2316000 679.103485210006 -1948.31023629854 2022.25421521031 73.9439789117712 150.344700816399 0.146524761102708 2316500 705.472168231677 -1991.56185517323 2100.77565053121 109.213795357987 161.446924198288 0.146680727343326 2317000 706.289356790643 -1946.90552090607 2103.20909851666 156.303577610588 123.575177278688 0.149634928880909 2317500 691.190491177108 -2058.8846567947 2058.2472550026 -0.637401792108903 99.7490274679837 0.155223219665273 2318000 696.786919679369 -2148.58553419889 2074.91246343592 -73.6730707629704 76.9214125087326 0.162103313400832 2318500 676.847790820483 -2058.69641130547 2015.53714250079 -43.1592688046769 389.509204537201 0.166764574281233 2319000 685.121434820102 -2051.70886112577 2040.1746415238 -11.5342196019733 214.284576216976 0.1690252458533 2319500 699.672013416437 -1955.96396185675 2083.50377992615 127.53981806941 283.508941419439 0.171867791494239 SHAKE stats (type/ave/delta/count) on step 2320000 Bond: 1 0.957204 2.35717e-06 1000 Angle: 1 104.52 0.000284361 500 2320000 747.237291364243 -2011.47297583061 2225.14505540548 213.672079574875 135.20823959835 0.173030505395725 2320500 688.154531399511 -2062.06694839562 2049.20668520555 -12.8602631900626 62.6822678529536 0.169082601411516 2321000 701.384604433745 -2034.43211345222 2088.60358353357 54.1714700813536 143.457018997358 0.162106863345631 2321500 703.419842323847 -1969.716623507 2094.66417443297 124.947550925966 126.131130245417 0.1579221516423 2322000 684.958810790525 -1997.78009890653 2039.69037493341 41.9102760268772 28.3456498453589 0.156975480375585 2322500 710.683608566212 -2041.87786613027 2116.29442994165 74.4165638113741 209.140645182738 0.156429292097405 2323000 711.521039836314 -1930.39404553329 2118.7881572642 188.394111730912 148.052647249633 0.155393140819008 2323500 707.131718475146 -1841.84637974896 2105.71750777138 263.871128022421 91.0940129292353 0.151155339332233 2324000 710.412427470888 -1878.86619367854 2115.48689894667 236.620705268125 180.295859505478 0.146350176444021 2324500 687.042043539691 -1851.91153758474 2045.89388632749 193.982348742752 83.1849126669262 0.142770841622712 2325000 683.168972270847 -1763.76861771155 2034.36054145472 270.591923743164 91.6991898425457 0.141728721062915 2325500 689.127788677845 -1801.28881804371 2052.10487918697 250.816061143263 67.6648285243529 0.141492123951716 2326000 736.125842705773 -1861.69664147952 2192.05705869209 330.360417212568 294.40705113879 0.141187923816749 2326500 705.120511477771 -1907.97482351065 2099.72847676701 191.753653256361 142.715476747011 0.140131823416589 2327000 735.948510711014 -1938.40543126177 2191.52899429291 253.123563031147 167.782633052032 0.139957303492943 2327500 711.794924319137 -1837.69471466517 2119.60373848552 281.909023820351 294.567433402016 0.138601024388585 2328000 705.258331056981 -1869.77401812442 2100.13887993982 230.3648618154 139.820008871243 0.137100095151297 2328500 717.589811846211 -1943.22475649672 2136.85992400587 193.635167509148 102.189402192126 0.136146459430719 2329000 706.280245284869 -1850.48581188773 2103.18196600834 252.69615412061 135.0443447429 0.134443952030747 2329500 718.651968721486 -1831.26869551136 2140.02284580647 308.754150295112 170.620213053656 0.132942737047994 SHAKE stats (type/ave/delta/count) on step 2330000 Bond: 1 0.957205 2.4541e-06 1000 Angle: 1 104.52 0.000126875 500 2330000 714.326892782856 -1782.9836305724 2127.14350821142 344.159877639015 158.872609053842 0.13206462768527 2330500 694.848156873605 -1785.17471057316 2069.13915886358 283.964448290421 189.265816870525 0.130995346657449 2331000 706.514302628445 -1808.80182516737 2103.87894880987 295.077123642494 240.079757252859 0.13063061768262 2331500 715.475762481639 -1746.46890863912 2130.56464599335 384.095737354223 239.050129855762 0.130108603890576 2332000 693.559135424672 -1840.22424311478 2065.30067310203 225.076429987249 116.036659954862 0.128794899790254 2332500 692.367234357122 -1835.62930735847 2061.75139525195 226.122087893486 158.301798257051 0.127916872416941 2333000 741.108904247032 -1827.0386980473 2206.89576505412 379.857067006813 230.440324673933 0.128354340969432 2333500 715.441031870771 -1745.67323735567 2130.46122416478 384.787986809115 221.155066422317 0.128918376080964 2334000 709.283544473697 -1609.67998133365 2112.12527814915 502.445296815504 232.365139759844 0.128622001894929 2334500 708.486314296521 -1656.81506398333 2109.75126281659 452.936198833253 138.384633435986 0.126085247039317 2335000 713.368364571571 -1661.04380150999 2124.28917487654 463.245373366549 217.551551529461 0.121850034706176 2335500 694.652522101779 -1645.22874155205 2068.55659191969 423.327850367635 113.737507195777 0.118097758494951 2336000 687.659559466604 -1671.35417512029 2047.73274331079 376.378568190495 150.839414406445 0.117573173154716 2336500 718.797174947606 -1677.92094520012 2140.45524515244 462.534299952322 250.540989207111 0.119290569664952 2337000 685.381905542416 -1731.85026371033 2040.95027885686 309.100015146526 113.252749000923 0.12085966025247 2337500 676.574691359178 -1716.42869276529 2014.72389893951 298.295206174214 129.689046267425 0.124951592891132 2338000 704.894250956301 -1879.88212830394 2099.05471157033 219.172583266391 148.216048224677 0.133079802022917 2338500 689.107848690812 -1866.60182226028 2052.04550131054 185.44367905026 238.257410985985 0.137777893445648 2339000 683.985303651309 -1895.26265928974 2036.79143690895 141.52877761921 124.545393581899 0.140183676178884 2339500 704.280397756697 -1956.38239842984 2097.22676156351 140.844363133672 213.47433123055 0.142419513150188 SHAKE stats (type/ave/delta/count) on step 2340000 Bond: 1 0.957192 1.53708e-06 1000 Angle: 1 104.52 9.86918e-05 500 2340000 712.288518393702 -1930.44669566174 2121.07357735343 190.626881691689 251.486357772922 0.144057535208319 2340500 694.848641669637 -1935.96527751284 2069.14060250338 133.175324990542 61.6960658170863 0.144573795139371 2341000 723.066258993534 -1922.39539593514 2153.16784845221 230.772452517064 166.418563269077 0.145767710550614 2341500 695.23328069685 -2021.61980805678 2070.28599184544 48.6661837886672 87.6204556056725 0.149461500487833 2342000 663.92480226693 -1981.30036724328 1977.05468931849 -4.24567792479638 185.2715881425 0.154756266919773 2342500 737.088930370874 -2017.32868312681 2194.92496930186 177.596286175044 151.893152407061 0.161861977830321 2343000 699.667498836848 -1975.05980320742 2083.49033627905 108.430533071628 264.707707249549 0.166191012331414 2343500 702.150197328484 -1958.46140509315 2090.88338844142 132.421983348274 248.979230083852 0.168126054020651 2344000 721.210332400525 -2066.2274422179 2147.64121597634 81.4137737584451 113.761390674587 0.169137426017989 2344500 683.419297702274 -1968.78724114239 2035.10596784393 66.3187267015364 156.437817520475 0.168708018420978 2345000 702.085039283528 -1994.44411941846 2090.68935890993 96.2452394914717 158.434197696027 0.167228408575526 2345500 701.939530894618 -2040.64678658382 2090.25605977478 49.609273190958 158.4723867265 0.164842186411726 2346000 714.879353086114 -1981.16406878073 2128.78864065637 147.62457187564 148.810664752709 0.160796296801955 2346500 690.163965762256 -1921.83697408871 2055.1904376067 133.35346351799 227.677122032849 0.155948349174397 2347000 673.880249628278 -1930.18956999646 2006.70031156789 76.5107415714313 96.3600850394891 0.151912455948323 2347500 729.769732359053 -1820.24852955289 2173.12964744927 352.881117896383 171.243312908987 0.149939461347139 2348000 670.96396504076 -1769.06810650994 1998.01611405116 228.948007541223 83.605959862931 0.146961681387564 2348500 692.811215359675 -1774.56415497191 2063.07349486334 288.509339891422 105.898095257498 0.145122334234223 2349000 728.586824105506 -1889.64233688685 2169.60714866368 279.964811776833 238.864778268779 0.145157567865518 2349500 695.847824709121 -1832.93590626695 2072.11599897442 239.180092707476 126.51115516941 0.14548489594763 SHAKE stats (type/ave/delta/count) on step 2350000 Bond: 1 0.957194 1.70333e-06 1000 Angle: 1 104.52 0.000121683 500 2350000 707.135304637593 -1885.36748112964 2105.72818675077 220.360705621137 158.893558426943 0.147077989928792 2350500 709.168739374394 -1921.63576787716 2111.78340816755 190.147640290391 289.880160881691 0.147035951729615 2351000 687.088866284389 -1972.57848143337 2046.03331646575 73.4548350323746 264.672728960976 0.146382871012276 2351500 697.335073183891 -1829.38831727528 2076.54477096966 247.156453694388 183.183487245879 0.144193719058508 2352000 721.169518856009 -1832.63710704839 2147.5196802101 314.88257316171 169.514263737092 0.138710587616675 2352500 710.432485416931 -1737.20790685353 2115.54662808489 378.338721231359 139.938595414945 0.132565239373554 2353000 711.272523868617 -1719.7969255643 2118.048119149 398.251193584697 193.365602040485 0.129237462040365 2353500 696.953939097238 -1679.88592952709 2075.40981874209 395.523889214998 156.785718072597 0.127982628456519 2354000 694.366775728772 -1652.68965301237 2067.70568801494 415.016035002571 208.97714880701 0.127183286071208 2354500 701.8096536932 -1742.63408404677 2089.86930764679 347.235223600027 157.849838062071 0.126645872917988 2355000 712.249310864962 -1780.82687898371 2120.95682402792 340.129945044211 146.255234375837 0.125444864600163 2355500 723.256199723174 -1671.4075298967 2153.73345951079 482.325929614085 91.1409550837128 0.124183149078676 2356000 734.062909385268 -1667.44284970779 2185.91399553022 518.471145822428 204.51763868441 0.121264090655354 2356500 713.841016327235 -1591.59190327573 2125.69665109487 534.104747819135 206.487831257716 0.11415809053798 2357000 715.837202623587 -1540.56253954065 2131.64095301653 591.078413475877 209.634186724359 0.109403907749559 2357500 708.14107542402 -1600.10997480079 2108.72320040728 508.613225606493 134.443782669223 0.107515425381845 2358000 728.363852082619 -1569.55346687733 2168.94317605424 599.389709176905 71.1588712385056 0.106967595715595 2358500 712.459812476444 -1494.30872278756 2121.58366188165 627.274939094089 116.208669966206 0.107781209591141 2359000 704.221319687132 -1473.72831599045 2097.05083716052 623.322521170063 113.789995692828 0.109520293178878 2359500 713.338264357637 -1391.09538002444 2124.19954157935 733.104161554916 216.615144860727 0.112857165041915 SHAKE stats (type/ave/delta/count) on step 2360000 Bond: 1 0.957178 1.86026e-06 1000 Angle: 1 104.52 0.000114596 500 2360000 710.705369501478 -1447.84942137209 2116.35923029097 668.50980891888 233.530041953365 0.117587507816611 2360500 718.3459450192 -1567.54136108005 2139.11155947769 571.570198397636 124.926685265856 0.120208328366116 2361000 673.871599971219 -1588.03759669166 2006.67455436619 418.636957674525 98.7029490791487 0.121237332581981 2361500 683.415018216033 -1724.54563544402 2035.09322426466 310.547588820647 147.621597233151 0.121993437067008 2362000 703.899098605364 -1677.63823159275 2096.0913178015 418.453086208753 176.574263877591 0.122146332547316 2362500 692.510991928285 -1759.91080644042 2062.17948075083 302.268674310405 147.979234430039 0.122138132510251 2363000 681.865451731787 -1742.84085560023 2030.47887987863 287.638024278399 112.57218406559 0.122814366401762 2363500 670.590858930967 -1759.55067208835 1996.90506776782 237.354395679469 144.134001176984 0.124205349364201 2364000 684.10849259898 -1711.75826093341 2037.15827255936 325.400011625947 124.808515355551 0.12696495255328 2364500 699.380907619905 -1675.00278419483 2082.63691657332 407.634132378489 295.438171515102 0.132019903939029 2365000 737.285831508466 -1876.39251583575 2195.51130726676 319.118791431015 185.776243523513 0.141614268077362 2365500 696.242297237293 -1791.13629129213 2073.29067080317 282.154379511039 262.432869190201 0.146286471861053 2366000 696.234591309133 -1826.75386323726 2073.26772386497 246.513860627714 236.324658862616 0.148165208186244 2366500 698.751101745819 -1867.23906696492 2080.76146222598 213.522395261059 181.609603022341 0.150195177399699 2367000 728.43142055966 -1958.33611662189 2169.14438344087 210.808266818983 223.616824542638 0.151813799205251 2367500 709.028955894044 -1942.27222498792 2111.3671568325 169.094931844586 231.837230972589 0.153293883032779 2368000 705.957144799029 -1968.20859470507 2102.21982793416 134.011233229099 92.2645755853182 0.157656935087579 2368500 663.563675062669 -1962.59172176431 1975.9793141703 13.3875924059894 40.7351918886967 0.162813382881349 2369000 681.31049320793 -1977.96600891325 2028.82630815933 50.8602992460774 97.6514969193352 0.16607609749625 2369500 696.58088263064 -1949.18848211406 2074.2989202877 125.110438173642 313.620789142867 0.169748726083054 SHAKE stats (type/ave/delta/count) on step 2370000 Bond: 1 0.957198 1.18336e-06 1000 Angle: 1 104.52 0.000178505 500 2370000 686.159152156874 -1907.67052586899 2043.26478655204 135.594260683051 107.643989917568 0.170101707507411 2370500 713.715079065178 -1886.99848906871 2125.32163143351 238.323142364802 150.498357262433 0.169709204586015 2371000 717.026669264568 -1919.98058361531 2135.18298155999 215.202397944678 304.20028992162 0.169296066835237 2371500 724.807013901872 -2037.41005995119 2158.35151931784 120.941459366654 241.88613513135 0.169110865169303 2372000 712.299652707072 -2006.4590186302 2121.10673343735 114.647714807148 221.990138744123 0.169842778523027 2372500 688.200278212267 -2053.16254082527 2049.34291140221 -3.8196294230529 65.6551702288473 0.168747352682987 2373000 696.02732081903 -2062.9487355301 2072.65050773897 9.70177220887081 202.058509670608 0.167870999284837 2373500 686.041746758433 -1939.32999471394 2042.91517332363 103.585178609695 128.927327799048 0.167177742410328 2374000 701.828636124199 -1938.53095774003 2089.92583408487 151.394876344843 244.410161961019 0.164865845328788 2374500 719.971669899552 -1918.08786245015 2143.95269056251 225.864828112365 240.234014732867 0.159878097497599 2375000 700.653801407125 -1875.12355950385 2086.42737691226 211.303817408404 213.956601060129 0.15347811111403 2375500 697.221470174439 -1798.05416646229 2076.20648060637 278.152314144076 65.4029233250228 0.147277512950507 2376000 691.133915107 -1778.04347521947 2058.07878112675 280.035305907276 171.095098741469 0.145031567968329 2376500 712.837244967563 -1724.37279128186 2122.70759138981 398.334800107945 172.613929094819 0.144380682575404 2377000 712.762048987086 -1733.29268998916 2122.48367060042 389.190980611258 300.719098675757 0.143371481260773 2377500 719.111007946915 -1809.4566358733 2141.38978623424 331.93315036094 204.975244011965 0.14183077542105 2378000 728.839914921526 -1845.87337152509 2170.36080989599 324.487438370903 229.074699393937 0.14161002256987 2378500 712.481580495261 -1814.34098003905 2121.64848332458 307.307503285528 133.993506168056 0.142050116702802 2379000 697.074976316346 -1913.44601789349 2075.77024691227 162.32422901878 243.98041096406 0.145036174779698 2379500 706.951700660927 -1924.68620756167 2105.18144546049 180.495237898823 180.083377290476 0.149416410928981 SHAKE stats (type/ave/delta/count) on step 2380000 Bond: 1 0.957182 1.02385e-06 1000 Angle: 1 104.52 0.00011582 500 2380000 739.014545395396 -1953.84930259386 2200.65912202677 246.809819432909 97.2221083501649 0.154099609363274 2380500 724.571705616483 -1933.21384030758 2157.65081142521 224.436971117626 94.5095637242212 0.157371463390843 2381000 707.041286170251 -1919.59822882621 2105.44821580963 185.849986983419 170.473109412442 0.161313865794835 2381500 702.84003539212 -1926.64544047479 2092.93760839815 166.292167923362 291.193793817311 0.164871165764678 2382000 717.559607895544 -1987.38852592528 2136.76998179841 149.381455873128 220.902947533631 0.166018733311578 2382500 702.969307037019 -2002.303287125 2093.32255728222 91.0192701572282 247.674987816946 0.166355617496985 2383000 683.728348133136 -2103.34503368095 2036.02626725356 -67.3187664273898 38.8689838861785 0.166654624901658 2383500 710.823089909438 -2070.64598932731 2116.70978156393 46.0637922366273 186.831812608959 0.16786265637219 2384000 722.661023932747 -2052.25292208969 2151.96112763914 99.7082055494498 159.696685581044 0.168012574536992 2384500 698.139159287938 -1953.38414421826 2078.93920208173 125.555057863472 181.432392213602 0.165610986900287 2385000 671.603262399714 -1892.57577288606 1999.91983241968 107.344059533626 73.7493229580608 0.16158796009833 2385500 700.054384522517 -1840.77550977482 2084.64241578635 243.866906011528 323.094904813755 0.158789699444775 2386000 688.392798561212 -1918.20620859391 2049.91620412659 131.709995532676 182.526030215405 0.153487950638732 2386500 705.847545165711 -1865.07071353059 2101.89345894138 236.822745410798 98.8099626510169 0.147683755933512 2387000 721.893332859379 -1859.53278884952 2149.67507471362 290.142285864094 144.263867786872 0.144198204354994 2387500 697.557806954097 -1894.65397000269 2077.20803410331 182.554064100616 202.512547167617 0.141758277405614 2388000 706.056517370901 -1881.98792036712 2102.51574248433 220.527822117218 173.98857009585 0.140151363120664 2388500 664.975968496346 -1752.74886941128 1980.18488285249 227.436013441205 116.2741229581 0.13913603711403 2389000 652.590456131062 -1908.63305925867 1943.30294197938 34.6698827207151 31.338321692128 0.13914320659009 2389500 734.279775466324 -1867.65888676759 2186.55978568754 318.900898919951 155.82010889923 0.140700625061356 SHAKE stats (type/ave/delta/count) on step 2390000 Bond: 1 0.957197 1.82271e-06 1000 Angle: 1 104.52 0.000155549 500 2390000 737.225303437689 -1898.60674788134 2195.33106500776 296.724317126419 198.266315307946 0.141735033403689 2390500 718.656784116315 -1875.13993766475 2140.03718523 264.897247565252 176.276875867728 0.14242322273047 2391000 691.532031372392 -1779.70541470891 2059.26430338273 279.558888673823 186.427410215682 0.140858800580392 2391500 694.12099129682 -1720.6054328795 2066.97378394675 346.368351067249 162.847155351119 0.139434556746543 2392000 698.395541126966 -1862.15148550531 2079.70266341858 217.551177913272 104.328411440467 0.138407436966716 2392500 706.698306537647 -1921.8657428147 2104.42688103095 182.561138216255 112.096921793857 0.137756804719843 2393000 699.878511996418 -1795.60517503177 2084.11869743563 288.513522403858 192.699086735113 0.135292567413277 2393500 689.32898612937 -1812.52162922081 2052.70401084113 240.182381620314 219.597191602843 0.129911689583909 2394000 671.145304265328 -1659.20070439625 1998.55611129643 339.355406900181 136.179488973319 0.125048379547669 2394500 684.245021951235 -1677.37056796601 2037.56483365662 360.194265690604 213.387937692812 0.124109352765763 2395000 706.2138725416 -1759.19184977312 2102.9843193127 343.792469539574 113.27068430213 0.125112499085027 2395500 731.904676322461 -1715.39446150261 2179.48714600916 464.092684506551 232.463461780377 0.126618602917771 2396000 722.993577685044 -1794.6546798796 2152.95141592659 358.296736046982 161.640222406471 0.12814057232069 2396500 726.974897737702 -1809.28768662231 2164.80710719299 355.519420570682 248.974232953764 0.129465892924834 2397000 728.082243495894 -1754.41971870409 2168.10459377047 413.684875066377 57.6193448273462 0.129751705875564 2397500 698.095463205756 -1716.04181897966 2078.80908261054 362.767263630879 167.564702762688 0.129854678399661 2398000 687.047809142085 -1635.19513820481 2045.91105530689 410.715917102082 207.735814493861 0.130432307645244 2398500 683.459762232663 -1768.5047942945 2035.2264643057 266.721670011197 220.040982176593 0.130823002537066 2399000 700.873464857295 -1710.04677342575 2087.08149715712 377.034723731367 172.749687472806 0.129021168962576 2399500 703.564499792026 -1725.60597675324 2095.09493967149 369.488962918248 164.58640232556 0.125846276816326 SHAKE stats (type/ave/delta/count) on step 2400000 Bond: 1 0.95723 1.54503e-06 1000 Angle: 1 104.52 7.98455e-05 500 2400000 698.216257439002 -1629.7484337049 2079.16878721032 449.420353505415 106.064272960684 0.120760110277397 2400500 689.493199847662 -1675.34935106977 2053.19301125306 377.843660183285 100.854843604733 0.116980255853097 2401000 688.832978956446 -1695.38295992937 2051.22698617837 355.844026248993 163.294272713323 0.115211565673364 2401500 672.443021212387 -1717.18423959961 2002.42049076656 285.236251166951 86.1756828759446 0.11381030755004 2402000 699.829513579871 -1657.6011909832 2083.97278851813 426.371597534924 156.274408348808 0.114235622824259 2402500 695.010347656541 -1607.10754687277 2069.62213531946 462.514588446691 157.29537018253 0.115277514096216 2403000 703.637764387292 -1548.53990057215 2095.31310912553 546.773208553379 160.478401272091 0.115459991590346 2403500 707.412655916675 -1492.26344026304 2106.55409149936 614.290651236319 267.570433061868 0.115230711747502 2404000 707.042895557398 -1506.62426301176 2105.45300828973 598.828745277969 187.14363856768 0.115571551108788 2404500 688.20907620977 -1458.40606339777 2049.36911033643 590.963046938659 126.135367834815 0.116718037595137 2405000 700.127048030567 -1514.91972937974 2084.8587953053 569.939065925561 62.7957001313452 0.11743766002238 2405500 704.858356026765 -1505.78824197648 2098.94782259959 593.159580623108 269.474496715051 0.118194227803072 2406000 723.800325333551 -1543.8117286602 2155.35377266357 611.542044003372 278.901634673947 0.11851165935485 2406500 717.98720950523 -1450.95853369067 2138.04330637478 687.084772684107 189.372422832189 0.117910361295618 2407000 744.97293254231 -1561.01349095044 2218.40218149579 657.388690545348 153.52759896735 0.118253864684035 2407500 722.245051635822 -1594.8321505469 2150.72243317035 555.89028262345 190.828075731207 0.121533216737464 2408000 690.302572075863 -1710.0562909546 2055.6031835402 345.546892585599 109.189519864492 0.127258798794467 2408500 676.744075671833 -1754.20907022853 2015.22829649852 261.019226269985 116.458940133045 0.13192353741935 2409000 707.196768365496 -1812.68078500713 2105.91121523692 293.230430229787 120.877500276317 0.135077801047339 2409500 713.491061804025 -1819.1425445037 2124.654546283 305.512001779295 164.783998254734 0.13754461139773 SHAKE stats (type/ave/delta/count) on step 2410000 Bond: 1 0.957184 1.31686e-06 1000 Angle: 1 104.52 0.000107395 500 2410000 676.184927607376 -1804.19526109799 2013.56324904272 209.367987944733 91.1310600950588 0.140432067937201 2410500 707.937747880681 -1845.21802283182 2108.11772570344 262.899702871625 158.04888211129 0.142553488611091 2411000 708.711055766641 -1799.34188200151 2110.42050453774 311.078622536232 226.253417397249 0.142414918639276 2411500 679.249076352047 -1820.40710784085 2022.68776077016 202.280652929311 277.640318965822 0.140387119753527 2412000 695.80806248216 -1860.81691523016 2071.99759385233 211.180678622177 227.207474467329 0.136646343692418 2412500 664.923409827417 -1870.78731797305 1980.02837211134 109.241054138288 92.3777050205246 0.130823150564831 2413000 716.717217222447 -1851.57827397381 2134.2614862206 282.683212246785 121.800186634118 0.12522269408446 2413500 720.620977862901 -1725.47482122705 2145.88621880151 420.411397574459 193.42724072443 0.122025677049724 2414000 708.937065961713 -1701.70866256737 2111.09352430515 409.384861737781 134.311349037342 0.120526907591356 2414500 722.633850541709 -1721.79772582972 2151.88020992076 430.082484091042 221.386178648222 0.12109752855299 2415000 712.382858223082 -1673.74820498196 2121.35450525585 447.606300273889 220.07806981096 0.121615922886712 2415500 727.965559537376 -1663.01707900505 2167.75712886696 504.740049861913 144.790889209707 0.12260404379516 2416000 730.77454192546 -1761.23132765816 2176.1217987567 414.890471098538 152.268864585693 0.124108405363271 2416500 738.456894089338 -1802.68207156593 2198.99853166189 396.316460095956 208.767500144973 0.128356987447161 2417000 695.342145232119 -1785.036068585 2070.61017184176 285.574103256767 193.525890638914 0.134819771315334 2417500 692.354657101831 -1813.50046847669 2061.71394233339 248.213473856698 259.043876559269 0.14102981492491 2418000 695.694650238671 -1873.63063499804 2071.6598715575 198.029236559459 192.173167636122 0.143220218628691 2418500 692.409231891593 -1891.02451998175 2061.8764567381 170.851936756354 62.0105491581123 0.144559608785599 2419000 691.552980506709 -1858.69020883639 2059.32668632745 200.636477491058 223.386796394441 0.144986447175691 2419500 716.744318023122 -1955.13780451626 2134.34218777727 179.204383261009 226.402571748114 0.145648979727175 SHAKE stats (type/ave/delta/count) on step 2420000 Bond: 1 0.957206 1.88668e-06 1000 Angle: 1 104.52 0.000183279 500 2420000 684.171934707925 -1906.44633275408 2037.34719232642 130.900859572342 220.784898580883 0.145503546270793 2420500 717.237031471713 -1803.41353841905 2135.8094042914 332.395865872353 198.74261076274 0.14234968583297 2421000 710.453888104895 -1710.61450529525 2115.61036163492 404.995856339673 166.186883047903 0.135813888359534 2421500 689.218227059684 -1715.00985570526 2052.37418924483 337.36433353957 141.199045353072 0.130757817793877 2422000 684.377134671913 -1710.84994692104 2037.95824277922 327.108295858186 207.789124688115 0.128575660326154 2422500 719.344005158951 -1850.79691613981 2142.08361214507 291.28669600526 46.0242498662127 0.12796960419502 2423000 714.085307983299 -1772.75070268755 2126.42410993137 353.673407243823 147.606823441057 0.128235153209493 2423500 672.649493771093 -1581.76079273375 2003.03533078913 421.274538055373 201.114856466164 0.130056887764842 2424000 696.850015619453 -1757.65365238493 2075.10035237122 317.446699986294 98.6273942566089 0.132788940705253 2424500 722.875952922346 -1852.53451879545 2152.60114946888 300.06663067343 -2.02376916742445 0.136094684759229 2425000 688.437207923492 -1880.52954751649 2050.04844762411 169.518900107622 173.194047387317 0.141205422450478 2425500 693.03608882763 -1862.347074028 2063.7431296515 201.396055623506 19.6515756410943 0.145269070524256 2426000 727.088996451206 -1730.68988084464 2165.1468736783 434.456992833662 128.352736771784 0.14705963816497 2426500 671.927305513722 -1906.36722856286 2000.88477747958 94.5175489167129 217.558564859804 0.148269646284404 2427000 709.375690210326 -1997.71200602569 2112.39967241802 114.687666392336 144.259643501382 0.150605569493813 2427500 699.273710190466 -1914.61955821255 2082.31770093349 167.69814272094 84.1082657762318 0.152319662245552 2428000 702.665688093566 -1988.03189782493 2092.41843191461 104.386534089679 271.609380822485 0.154822590382236 2428500 725.420110906201 -1994.1322517026 2160.17721750426 166.044965801658 212.291845853862 0.156729454615713 2429000 704.817909477817 -2015.84388856249 2098.82737968348 82.9834911209832 238.647111953321 0.159192740839589 2429500 705.138525660365 -1933.38329063741 2099.78211992667 166.39882928926 186.299964603725 0.163171554071999 SHAKE stats (type/ave/delta/count) on step 2430000 Bond: 1 0.957176 1.28553e-06 1000 Angle: 1 104.52 0.000161718 500 2430000 741.699526039376 -2000.83648225488 2208.65453589711 207.818053642229 91.4003051035797 0.16899668132134 2430500 714.696327727741 -1862.80424254436 2128.24362239256 265.439379848191 294.585217828802 0.173462922312447 2431000 695.817847258965 -2067.63033549643 2072.02673124681 4.39639575037563 22.7133667719328 0.175573710019345 2431500 713.19103312105 -2122.00491493128 2123.76111209801 1.75619716673464 156.7291218062 0.176329082281057 2432000 691.598019904116 -2105.69489438028 2059.460805962 -46.2340884182786 158.510579567337 0.176184775219556 2432500 704.944184229022 -2052.43962114616 2099.20340432988 46.7637831837155 81.2536871406395 0.177104222991565 2433000 692.843476051056 -2035.50127107294 2063.16956169343 27.6682906204951 123.930999740196 0.179513764113801 2433500 729.212102123279 -2095.7242195071 2171.46911982811 75.7449003210058 331.579564316093 0.186954303734568 2434000 729.75376929531 -2197.49302090392 2173.0821121713 -24.4109087326233 110.018286057998 0.196359950535979 2434500 688.787358511121 -2201.57807786152 2051.09113628234 -150.486941579185 76.2229173824852 0.201174357419162 2435000 676.382193475944 -2281.97161712808 2014.15067311418 -267.820944013897 86.6711984519329 0.201900140311608 2435500 681.701580412596 -2304.72310104163 2029.99089907275 -274.732201968875 72.1182035005487 0.201776359585317 2436000 708.915308369245 -2283.80947672943 2111.02873391011 -172.780742819322 206.485010816161 0.202899148006928 2436500 720.15216149964 -2265.93474947954 2144.49016372682 -121.444585752713 280.376427199562 0.204667994692948 2437000 719.289238476224 -2285.24107657569 2141.92052631587 -143.320550259824 268.600610157346 0.205924172582703 2437500 710.243399142424 -2205.86159692394 2114.98356144779 -90.878035476152 -20.1083860594485 0.206667085483 2438000 729.889913591652 -2336.7692893498 2173.4875266378 -163.281762712003 263.696254003017 0.212920270403237 2438500 772.994956509525 -2391.02280636525 2301.84698382794 -89.175822537306 154.164279768638 0.218521234848693 2439000 695.33036700158 -2293.22704093677 2070.57509828247 -222.6519426543 184.629325621549 0.219201233824476 2439500 698.350842397422 -2246.88698114819 2079.56955823476 -167.317422913429 188.079957673331 0.222058470470694 SHAKE stats (type/ave/delta/count) on step 2440000 Bond: 1 0.957175 1.64775e-06 1000 Angle: 1 104.52 0.000105113 500 2440000 693.053871416653 -2375.84679967253 2063.79608316506 -312.050716507474 190.933650439573 0.226856608620979 2440500 717.241896562327 -2506.77097961606 2135.82389170049 -370.947087915567 -21.6683935836948 0.243275052804886 2441000 725.553047598041 -2512.13313760965 2160.57308027228 -351.560057337368 572.225609783288 0.253876286666032 2441500 669.382934166332 -2500.27783361446 1993.30807408403 -506.969759530434 -10.4489286713012 0.258091876815717 2442000 722.88808207585 -2582.57689836261 2152.63726801684 -429.939630345769 53.0615132561558 0.262743474411335 2442500 704.203379394531 -2571.66122651724 2096.99741403264 -474.663812484606 185.50095376277 0.268618655227894 2443000 733.471263250046 -2573.93096662859 2184.15217436905 -389.778792259539 328.642972080326 0.271815037951727 2443500 685.85113081223 -2593.81015332072 2042.34755158543 -551.462601735293 500.962726343728 0.27371356428951 2444000 709.075784992541 -2635.3164957198 2111.50660589129 -523.809889828508 287.720807342326 0.273598981699714 2444500 695.458373168645 -2576.73178064891 2070.95627878965 -505.775501859259 -85.2058633909109 0.268635691933517 2445000 740.506143826137 -2485.55760202529 2205.10084744809 -280.4567545772 409.650924905975 0.256943078195459 2445500 721.258500931677 -2396.3894202576 2147.78465363685 -248.604766620753 235.186164094642 0.247624093389274 2446000 682.391527551608 -2462.20149736232 2032.04544383732 -430.156053524991 195.966359507798 0.242702114564237 2446500 695.082693534095 -2250.12311838986 2069.83756898903 -180.285549400824 251.055392440495 0.241322755900544 2447000 709.836486492746 -2319.10691289909 2113.77184506147 -205.335067837615 115.327712768446 0.237733506563018 2447500 728.609864945425 -2212.07110637263 2169.67576035051 -42.3953460221201 214.345294010439 0.23242714315217 2448000 721.571349787866 -2274.8870412101 2148.7162641085 -126.1707771016 70.3177714263546 0.224294040931883 2448500 702.95602507708 -2279.6488336908 2093.28300587356 -186.365827817245 297.499084124845 0.217237785255683 2449000 689.872368511359 -2324.30267269989 2054.32211078668 -269.980561913209 179.154996915201 0.209992633520909 2449500 704.716655852454 -2236.95890609499 2098.52586367722 -138.43304241777 230.985467422927 0.204299503054338 SHAKE stats (type/ave/delta/count) on step 2450000 Bond: 1 0.957203 1.31204e-06 1000 Angle: 1 104.52 0.000106108 500 2450000 699.206594460126 -2158.5939105246 2082.11784174922 -76.476068775376 156.563589793618 0.202052148991231 2450500 717.56441905152 -2145.79448667952 2136.78430859935 -9.01017808017059 316.775180675101 0.203002877745764 2451000 715.485532095198 -2162.3011234982 2130.59373823426 -31.7073852639392 238.689106688984 0.203534995062637 2451500 725.375308228323 -2122.69819944928 2160.04380278004 37.3456033307616 284.924862418279 0.201721974406517 2452000 672.971091484495 -2220.14830908874 2003.9929938636 -216.155315225146 99.3257345939415 0.197194293029998 2452500 689.944278897085 -2113.93644139784 2054.53624763596 -59.4001937618837 164.731490520324 0.190769119345282 2453000 676.284744624584 -2020.3988396184 2013.86048707521 -6.53835254319415 85.7348008443868 0.183645233277542 2453500 712.049802785108 -2117.68217006031 2120.36272303413 2.68055297381625 84.8532370305697 0.177818477291767 2454000 672.653866336566 -1926.72974391778 2003.04835154245 76.3186076246682 252.277265400685 0.174831947797694 2454500 704.124528784869 -1981.98347689093 2096.7626103816 114.779133490663 357.511869364739 0.172094209371527 2455000 715.91146922289 -2024.77781976653 2131.86210626749 107.084286500955 119.453665298763 0.169779163071943 2455500 721.592019263958 -1956.81700815308 2148.77781427878 191.960806125694 -15.0390652652348 0.169509072113161 2456000 703.923118784091 -2009.78494724404 2096.16284579206 86.3778985480203 197.039451389915 0.171033621872997 2456500 702.748481115197 -1979.67958569927 2092.66497539528 112.985389696015 278.659854353723 0.173666846118126 2457000 706.432306240553 -2065.12748028525 2103.63477756843 38.5072972831813 66.2191282854992 0.177132976408387 2457500 726.007145218126 -2108.38270886433 2161.92530544316 53.5425965788322 108.87897255665 0.181130889851121 2458000 703.806533674073 -2110.82287415477 2095.81567524251 -15.0071989122634 222.139274001253 0.184966662865425 2458500 693.930327977926 -2209.12417912255 2066.40602114076 -142.718157981794 161.599628087976 0.187907215834583 2459000 707.335071910519 -2226.41955135141 2106.32305957728 -120.096491774134 193.660108956782 0.193259930355763 2459500 707.519306677281 -2285.9323158752 2106.87167925276 -179.060636622443 237.780311930207 0.202399815026223 SHAKE stats (type/ave/delta/count) on step 2460000 Bond: 1 0.957189 1.75482e-06 1000 Angle: 1 104.52 0.000176994 500 2460000 715.480206117229 -2303.04574254593 2130.57787838134 -172.467864164594 122.419730287798 0.209386978968546 2460500 707.272386751739 -2261.09283387782 2106.13639387855 -154.956439999265 189.235347384013 0.210281089405383 2461000 706.655391359436 -2309.08498444093 2104.29908695844 -204.785897482493 263.436638013657 0.210135406238147 2461500 737.189316824307 -2350.89938175481 2195.22390301819 -155.675478736625 32.6485892170218 0.209007838770483 2462000 671.96167925648 -2267.89029183075 2000.98713661585 -266.903155214902 158.517297520594 0.205172024465588 2462500 706.165476007683 -2344.53948900112 2102.84020269889 -241.699286302236 196.54721183891 0.200780185624986 2463000 667.491426995144 -2233.80171101121 1987.67548872209 -246.126222289123 277.884315365706 0.194954234917231 2463500 716.577442940554 -2268.69478726578 2133.84526227698 -134.849524988801 119.948149611291 0.192217581101381 2464000 688.876347350841 -2256.82867971844 2051.35612985129 -205.472549867153 204.499435897595 0.19011532622382 2464500 680.890190743092 -2235.13325040503 2027.57471918991 -207.558531215117 242.081253536181 0.18929675431894 2465000 677.847466541863 -2161.53492009512 2018.51400609439 -143.020914000729 130.983832742232 0.187920694600395 2465500 703.385410789613 -2073.87666582169 2094.56164320355 20.6849773818599 229.112196416584 0.184138876075001 2466000 699.065753997628 -2148.89483134339 2081.69844290183 -67.1963884415572 193.332145494543 0.179062974163709 2466500 705.709831643056 -2065.2237705802 2101.48337158688 36.2596010066868 79.9965989562122 0.171331210078562 2467000 706.882009681079 -1984.37213949573 2104.97391762294 120.601778127205 134.895660441522 0.166046135426455 2467500 674.090764138817 -1890.76037354732 2007.32718783281 116.566814285484 143.469523273511 0.162520271865394 2468000 705.107333655192 -1942.6333962172 2099.68923546161 157.055839244412 197.259119621829 0.160166047109334 2468500 672.605885798974 -1899.4799003648 2002.90547369465 103.425573329854 111.516980294969 0.158072781716538 2469000 679.38729589591 -1993.74662923526 2023.0993549694 29.3527257341425 138.372567086961 0.156955695154848 2469500 716.563301619247 -2025.59037558573 2133.80315183691 108.212776251176 182.618017430092 0.15803295369168 SHAKE stats (type/ave/delta/count) on step 2470000 Bond: 1 0.957188 1.25597e-06 1000 Angle: 1 104.52 7.93429e-05 500 2470000 716.457450902523 -2029.8278185273 2133.48794647757 103.660127950272 270.206222921865 0.160346780456136 2470500 736.526433461261 -1978.08052131478 2193.24994955703 215.169428242248 299.474854079086 0.16438185695084 2471000 712.585832937113 -1954.16338422898 2121.95892929426 167.795545065279 270.72687291983 0.168612327672179 2471500 710.541074604269 -2046.42953078161 2115.86998814209 69.4404573604807 201.151179415304 0.174465354180527 2472000 702.44135586958 -2069.26378400941 2091.75040885856 22.4866248491494 212.668981524783 0.181059159609955 2472500 704.216461803781 -2136.39857775991 2097.03637121343 -39.3622065464774 172.679504208976 0.187239513451905 2473000 733.191674885738 -2138.9131691533 2183.31960796266 44.4064388093607 231.056354176094 0.190531401839699 2473500 705.451272633213 -2334.32252600332 2100.71342700712 -233.609098996199 109.519072847636 0.193252439114265 2474000 706.542199432182 -2236.6298552759 2103.96202072773 -132.667834548169 219.375922608486 0.196208023884396 2474500 713.481999025679 -2191.20952147859 2124.62755887665 -66.5819626019497 242.364623400855 0.19857286126671 2475000 746.375090336751 -2157.35340962835 2222.5775679751 65.2241583467439 194.88712481187 0.199856900971942 2475500 728.438065558332 -2189.86857851413 2169.16417111221 -20.7044074019132 152.255261895118 0.199179773705157 2476000 694.264187551487 -2060.86335679953 2067.40019794095 6.53684114142106 160.148282820935 0.191132698566468 2476500 688.698891499011 -2148.58452918594 2050.82769662691 -97.7568325590291 156.275259352873 0.182034956850433 2477000 710.63604966544 -2197.30875780133 2116.15280765631 -81.155950145022 57.2329829512634 0.176361681428662 2477500 697.053609589293 -2097.56002944573 2075.70662044769 -21.8534089980362 121.210865431085 0.173372801064851 2478000 681.645119778023 -2075.20925170259 2029.82276894422 -45.3864827583707 164.880728293268 0.172427775700858 2478500 652.202570718585 -2083.07749116165 1942.14788545636 -140.929605705287 73.7814389028633 0.172814478191152 2479000 698.866051154056 -2075.81815091595 2081.10376193494 5.28561101898504 48.6112583982158 0.174893321247137 2479500 701.474672392375 -2019.75594666982 2088.87179053436 69.115843864538 139.818092645499 0.179842851786505 SHAKE stats (type/ave/delta/count) on step 2480000 Bond: 1 0.957174 2.44624e-06 1000 Angle: 1 104.52 0.000312409 500 2480000 691.420556593097 -2086.19357828145 2058.93235052543 -27.2612277560261 190.175037942041 0.18581104118355 2480500 702.114117106368 -2170.12426441297 2090.77594770102 -79.3483167119543 221.184259422585 0.194825686220503 2481000 667.28113623332 -2215.23436494401 1987.04927874264 -228.18508620137 15.1831114623567 0.200503514290621 2481500 701.771515038405 -2201.52205233647 2089.75573724537 -111.766315091097 247.125340111141 0.204022645691597 2482000 698.095321512642 -2239.56945736345 2078.80866067264 -160.760796690804 26.4512345539768 0.207109311088762 2482500 697.973967910406 -2293.61031638596 2078.44729036753 -215.163026018427 99.2640172587608 0.212098701045386 2483000 730.783850873799 -2305.27753489236 2176.14951921526 -129.128015677103 272.589675491823 0.214744601730482 2483500 709.692864764234 -2259.75084333401 2113.34416407882 -146.406679255193 115.737406811564 0.215097158481596 2484000 716.442902537527 -2223.70008049394 2133.44462393089 -90.255456563043 419.362746825431 0.215188094911644 2484500 710.885860606991 -2097.60625790024 2116.89670198252 19.2904440822776 68.0259413956592 0.21030517114212 2485000 698.202925980366 -2060.01193635615 2079.12908840298 19.1171520468324 320.733634866957 0.20198444027792 2485500 726.685627902701 -2116.25424088143 2163.94571102009 47.6914701386554 126.245038993156 0.191792049626606 2486000 722.335715968185 -1948.18046526083 2150.99241607028 202.811950809446 90.1839421101756 0.184855236760758 2486500 713.032728477626 -2020.28012678657 2123.289707902 103.009581115432 233.446329527487 0.181673904651165 2487000 724.628223604806 -2178.05544116932 2157.81911234342 -20.2363288259053 -1.85284622715918 0.181208014686675 2487500 700.705613761072 -1997.42041002952 2086.58166525483 89.1612552253123 154.960500303278 0.184173183070381 2488000 717.56786994374 -2092.37144520621 2136.79458476711 44.4231395608958 162.005863414148 0.188349100293266 2488500 694.186940958169 -2069.56850521758 2067.17017077668 -2.39833444089709 226.511953534995 0.195967398044114 2489000 699.49806279159 -2242.25115358373 2082.98578466918 -159.265368914549 48.5174694687472 0.203151832292971 2489500 665.8736381608 -2215.30908433585 1982.85798982712 -232.451094508735 -8.17605536235368 0.205753104340656 SHAKE stats (type/ave/delta/count) on step 2490000 Bond: 1 0.957188 1.5581e-06 1000 Angle: 1 104.52 8.56326e-05 500 2490000 703.139077865434 -2299.1162077308 2093.82810581917 -205.288101911634 299.785418596306 0.208245586668199 2490500 681.67582342279 -2188.47464835933 2029.91419915538 -158.560449203957 -19.3089177831212 0.21255739241101 2491000 682.203520475518 -2305.29096999861 2031.48559086883 -273.805379129786 258.787779233426 0.216087225953961 2491500 684.676581831216 -2224.00129860567 2038.84994528601 -185.151353319654 21.8286444683162 0.221361761260487 2492000 694.251626140692 -2300.97727385989 2067.36279220459 -233.614481655303 193.840640634605 0.22776451946448 2492500 690.017962885883 -2413.39866184702 2054.75566597231 -358.642995874708 239.923584197691 0.232364118183606 2493000 675.563415397574 -2402.79278709736 2011.71249181138 -391.080295285975 300.910686123592 0.236467444125627 2493500 699.171740138089 -2356.95140591182 2082.01405152992 -274.937354381892 164.684239098626 0.239747405281394 2494000 709.228328653897 -2373.64951113983 2111.96085486644 -261.688656273391 455.46939095839 0.240278442687177 2494500 718.173029946312 -2319.30402068698 2138.59664791762 -180.707372769369 267.702865869122 0.240669263434421 2495000 719.184251362223 -2404.82479371275 2141.60789261798 -263.216901094767 -36.647123111602 0.239906473792069 2495500 708.729436876175 -2411.86937805269 2110.47524034317 -301.394137709518 81.5461042877674 0.239262318628075 2496000 713.357672758385 -2411.21444280878 2124.2573364826 -286.957106326176 296.654696708904 0.232601937607759 2496500 674.535915736162 -2141.61508176751 2008.65277327559 -132.962308491916 239.672368409189 0.222127270064187 2497000 686.956696096378 -2211.39665743167 2045.63973621524 -165.756921216425 41.4507566688326 0.216576495399967 2497500 705.860067376462 -2220.56157551814 2101.9307479467 -118.630827571431 69.1525971277507 0.216711562462148 2498000 693.671989847195 -2284.37018454902 2065.63673430128 -218.733450247746 241.388279737032 0.218102743386024 2498500 712.559819203666 -2154.9351641742 2121.88146483816 -33.0536993360347 458.536836229794 0.219639533826151 2499000 705.195403447233 -2321.83718534144 2099.95149226351 -221.885693077937 17.0403914164251 0.21889652369962 2499500 710.066472192471 -2235.69208273783 2114.45670320288 -121.23537953495 308.794505284423 0.219770953764348 SHAKE stats (type/ave/delta/count) on step 2500000 Bond: 1 0.957185 2.00533e-06 1000 Angle: 1 104.52 0.000115978 500 2500000 716.615907400825 -2350.80112119253 2133.95980287148 -216.841318321056 43.1689719311469 0.224229146434113 2500500 717.657776478097 -2409.99736522887 2137.06231107398 -272.935054154891 244.007795498212 0.231638724217074 2501000 712.74813253939 -2286.27772197414 2122.44222979555 -163.835492178586 112.421329646052 0.238173780566476 2501500 730.391860339976 -2429.28339467169 2174.98223834186 -254.301156329835 284.157401181146 0.244384993638469 2502000 725.47199889998 -2379.72074337423 2160.33173108934 -219.389012284894 207.166563151563 0.248407137632656 2502500 695.303483298531 -2339.19672595549 2070.49504320545 -268.701682750044 208.183438694632 0.253016902916983 2503000 686.85858506581 -2291.38654057553 2045.34757831965 -246.038962255873 248.920295913408 0.258116839192551 2503500 714.382378913819 -2419.5717792172 2127.30873643461 -292.26304278259 371.286464618602 0.263392375494423 2504000 715.788679673262 -2475.11473417618 2131.49645995624 -343.618274219938 337.26472778601 0.270280482660022 2504500 701.936377223837 -2537.22230726192 2090.24666868171 -446.975638580202 192.7989595846 0.287344541396502 2505000 698.887656748667 -2566.15685623223 2081.16809970632 -484.988756525908 465.991319899836 0.298290279554272 2505500 728.212748149401 -2595.7227204287 2168.49321434363 -427.229506085067 93.7914732720734 0.303283749126979 2506000 734.623251073621 -2560.35189516296 2187.58259739416 -372.7692977688 539.571040215669 0.306103991453039 2506500 691.724132555607 -2426.33609327019 2059.83634790314 -366.499745367055 85.7125443155967 0.307873196920654 2507000 715.966788470394 -2642.29187469267 2132.02683754024 -510.265037152431 105.311402315844 0.311898181856762 2507500 701.920639717413 -2558.34426635459 2090.19980507492 -468.144461279666 337.388932530851 0.314661355309991 2508000 708.31054066663 -2740.9885644289 2109.22783896188 -631.760725467011 431.386533619218 0.32442672815877 2508500 694.453656139603 -2743.23715279878 2067.96440304269 -675.272749756086 447.606211762429 0.337973756847754 2509000 698.536841652083 -2852.63251600206 2080.1234322539 -772.509083748168 -296.67440767849 0.34958027163267 2509500 705.299026992472 -2844.76095194382 2100.26006548647 -744.500886457352 -37.7029675529269 0.361169840659017 SHAKE stats (type/ave/delta/count) on step 2510000 Bond: 1 0.95719 1.4798e-06 1000 Angle: 1 104.52 0.000106271 500 2510000 700.661419841841 -2827.68142780675 2086.45006330992 -741.231364496829 220.52986788439 0.36673523535689 2510500 722.003640987911 -2946.29763104778 2150.00355348416 -796.294077563613 171.840028601844 0.370977218935245 2511000 642.26273124724 -2797.50931896336 1912.54874083818 -884.960578125183 -49.113621590187 0.373705982613636 2511500 666.330471887459 -2843.82168874946 1984.21836265616 -859.603326093307 121.700844837626 0.381458491199122 2512000 696.493738506777 -2998.85264006501 2074.03941996757 -924.81322009744 587.602992359725 0.392831530746691 2512500 727.877899193059 -3022.60418321165 2167.49609133047 -855.108091881176 152.074340181357 0.391313578993174 2513000 705.241822487866 -2897.06521621234 2100.08972024 -796.975495972341 53.4954479708148 0.386409750187176 2513500 710.455340418138 -2970.91084737466 2115.61468637576 -855.296160998899 155.297876548336 0.386965904997748 2514000 717.030494906779 -2939.14095957902 2135.19437366923 -803.946585909798 -317.39661877994 0.381022465171432 2514500 695.638444189714 -2888.98686989208 2071.49249954146 -817.494370350621 517.09666294749 0.36644851725976 2515000 730.733970324272 -2875.67464090565 2176.00098345637 -699.673657449277 166.113240983733 0.354171629896246 2515500 715.928570239035 -2870.00708535247 2131.9130301734 -738.094055179078 286.092958296853 0.349028584078765 2516000 700.129817637935 -2937.43467411713 2084.8670427231 -852.567631394028 189.863187354411 0.348764029751532 2516500 692.22754156927 -2918.54324732538 2061.33541398368 -857.207833341705 270.617661911579 0.353142036160384 2517000 712.851061131613 -3036.02705828326 2122.7487335671 -913.278324716159 -104.919948108552 0.357578968696045 2517500 701.026284331421 -2967.8281642473 2087.53656745561 -880.291596791695 142.44078391838 0.35779321692975 2518000 693.248401759043 -2821.84533790625 2064.37536130668 -757.469976599565 357.890564451485 0.350752367507217 2518500 686.455787122076 -2868.90443212017 2044.14811482501 -824.756317295163 -87.8741255867864 0.337940021553465 2519000 705.139853843202 -2723.26896940734 2099.78607502836 -623.482894378984 57.8902342526003 0.323512558070992 2519500 701.004397936131 -2608.08419201263 2087.47139350776 -520.61279850487 35.6872506257934 0.317042169427484 SHAKE stats (type/ave/delta/count) on step 2520000 Bond: 1 0.957193 3.61288e-06 1000 Angle: 1 104.52 0.000262271 500 2520000 716.776799140168 -2631.86520660412 2134.43891099736 -497.426295606766 82.3675669543218 0.317341577938391 2520500 682.3717951388 -2734.6833958947 2031.98668408149 -702.696711813212 352.598875082932 0.317652795935741 2521000 705.123444282384 -2727.63702250479 2099.73721015834 -627.899812346448 102.073375761345 0.314188486231885 2521500 694.513941234705 -2611.95695757672 2068.14392176162 -543.813035815102 -26.8407054548269 0.309059254170575 2522000 714.073558915154 -2667.56825571604 2126.3891232127 -541.179132503337 -93.1722863050692 0.304734139414524 2522500 713.745655361772 -2639.69051425842 2125.41268242356 -514.277831834861 126.178431781563 0.300226428342256 2523000 705.031819743028 -2550.47566610089 2099.46436792595 -451.01129817494 -5.97309188996631 0.296244932354212 2523500 720.93260639903 -2581.520872409 2146.8141953684 -434.706677040608 -50.2774896264734 0.298257777732599 2524000 699.72578026175 -2704.35898774309 2083.66388841027 -620.695099332819 24.2034521854223 0.302188458123318 2524500 680.490700608857 -2634.69410395569 2026.38510578711 -608.308998168577 14.2779295688708 0.307329485019137 2525000 687.20526044836 -2563.87996157887 2046.37991841058 -517.500043168293 43.7808755931153 0.307663739329986 2525500 718.493424705599 -2492.04690718283 2139.55072880015 -352.496178382687 -27.8379842519776 0.307775489548069 2526000 728.694571566015 -2521.42488660976 2169.92800220212 -351.496884407646 213.142266012071 0.311589783741891 2526500 698.089960122649 -2576.90299307381 2078.79269536875 -498.110297705056 33.0253846518391 0.320063650251962 2527000 727.99583038083 -2685.82084150735 2167.84727026971 -517.973571237639 236.777286778656 0.335327305138613 2527500 719.999493930124 -2711.17760891959 2144.03554577432 -567.142063145267 238.784171630627 0.345855017900433 2528000 689.005457871498 -2725.21233872838 2051.74059893489 -673.471739793494 87.8338801779178 0.352411129968158 2528500 702.767174041351 -2845.53147976954 2092.72063973737 -752.810840032172 182.148161154431 0.35643877875305 2529000 704.103559109125 -2897.7639543058 2096.70016626801 -801.063788037782 -8.20585156652195 0.362002013586769 2529500 685.343001195446 -2987.74118755259 2040.83442835489 -946.906759197699 390.944536661109 0.366038683033786 SHAKE stats (type/ave/delta/count) on step 2530000 Bond: 1 0.957201 1.72899e-06 1000 Angle: 1 104.52 0.000133517 500 2530000 717.398709804998 -2803.71671351025 2136.29085475973 -667.425858750523 215.778919934654 0.363727652697868 2530500 718.049494645116 -2845.28096990463 2138.22878088555 -707.052189019086 25.3712573900773 0.362275110456244 2531000 691.609418332983 -2939.02429669393 2059.49474853677 -879.529548157164 27.3852662414538 0.364337672476199 2531500 708.627358606265 -2968.23709944545 2110.17126868627 -858.065830759176 29.4611050092086 0.370720357103408 2532000 693.289355394892 -2958.28748729586 2064.497314241 -893.790173054866 -187.638364655451 0.373367261299872 2532500 718.327183760439 -2948.82332125476 2139.05569165277 -809.767629601984 159.091989403844 0.376030513222796 2533000 711.317304947108 -2868.71871071927 2118.18146955393 -750.537241165345 181.534413264325 0.378441203094048 2533500 702.065040382053 -3023.97874390187 2090.62980559636 -933.348938305514 389.547487592178 0.382918766662621 2534000 733.068425358446 -2899.64820909928 2182.95259191649 -716.695617182794 498.551788075002 0.385649296172857 2534500 722.794985576048 -2886.52552806061 2152.36004253759 -734.16548552302 126.222743664896 0.386928132259959 2535000 718.981259370665 -2881.0683356681 2141.00341713004 -740.064918538054 -214.089660022856 0.398679528898561 2535500 698.929786292081 -3138.01605987276 2081.29355429256 -1056.7225055802 467.220823784571 0.41314892224115 2536000 692.216676056249 -3046.43845196644 2061.3030583413 -985.135393625143 73.2557114873819 0.421740503372123 2536500 689.215822101318 -3050.06807063264 2052.36702768948 -997.701042943157 214.697564930447 0.428242045872374 2537000 693.426027048971 -3079.15023955116 2064.90429908879 -1014.24594046237 437.260400589719 0.437419824497416 2537500 705.957695733688 -3097.11577576666 2102.2214685235 -994.894307243157 221.743181839958 0.447166643985214 2538000 729.056308941022 -3084.46251475038 2171.0051943346 -913.457320415788 378.571742927595 0.452318049035301 2538500 704.707140819834 -3111.70442014241 2098.49752953486 -1013.20689060755 209.214083118007 0.462613328483457 2539000 700.511179651733 -3160.17688952884 2086.0026736788 -1074.17421585004 238.58051195963 0.476926200698432 2539500 704.474828105979 -3246.69579315321 2097.80574194273 -1148.89005121048 973.50073080468 0.498620883196441 SHAKE stats (type/ave/delta/count) on step 2540000 Bond: 1 0.957199 1.71852e-06 1000 Angle: 1 104.52 0.000119427 500 2540000 702.174791725722 -3237.11587736222 2090.95662635666 -1146.15925100556 139.47724435998 0.505349948739285 2540500 676.306833125031 -3143.19083870979 2013.9262628577 -1129.26457585209 256.466980561457 0.507613549084203 2541000 672.702230818791 -3248.16781388372 2003.19237271179 -1244.97544117193 -43.0390285381881 0.509368099154138 2541500 756.727048512559 -3277.87723619502 2253.40393172176 -1024.47330447326 801.055167429606 0.514604910405465 2542000 718.905491034625 -3268.7545773084 2140.77779196352 -1127.97678534488 177.05809339138 0.519256493503301 2542500 729.440457798617 -3307.83357893892 2172.14912403523 -1135.68445490369 551.60975567457 0.517195204966128 2543000 705.118845603735 -3275.92855744337 2099.72351607859 -1176.20504136478 -538.406105019595 0.498021116902881 2543500 682.640553821851 -3186.96504283692 2032.78700154637 -1154.17804129055 -251.075929119684 0.475607365684853 2544000 697.591737977635 -3188.56248676697 2077.30907489734 -1111.25341186963 140.361288728018 0.466498939886051 2544500 717.73734064763 -3210.80370082219 2137.29923958446 -1073.50446123772 145.035978623979 0.463051924318847 2545000 740.190542787198 -3287.74877924421 2204.16104144618 -1083.58773779803 320.098071388848 0.464146465281139 2545500 721.751136492625 -3165.410835877 2149.25163821488 -1016.15919766212 215.147026988047 0.44962361829436 2546000 709.522786939315 -3043.27474113713 2112.83770135871 -930.437039778426 -48.5343705877106 0.419876776900281 2546500 696.48928953398 -2882.01939936534 2074.02617168629 -807.993227679051 -23.9437617075052 0.407584077964888 2547000 692.556113211184 -2986.92082275363 2062.31384422638 -924.606978527244 377.208775229975 0.40517731120336 2547500 686.683320728771 -3022.88500959753 2044.8256710521 -978.05933854543 377.778285711189 0.39829213768144 2548000 682.791293626422 -2885.67219483541 2033.23587894404 -852.436315891365 -200.998864137939 0.392509084819397 2548500 696.910818969012 -2928.9256920052 2075.28141436343 -853.644277641773 -349.303821581596 0.392171135124725 2549000 732.562067860174 -2864.71500170736 2181.44474575226 -683.270255955096 -243.553217003387 0.401505579001259 2549500 676.315949452162 -2994.59581596768 2013.95340972319 -980.642406244488 7.60708074623323 0.416363517823674 SHAKE stats (type/ave/delta/count) on step 2550000 Bond: 1 0.957181 2.44824e-06 1000 Angle: 1 104.52 0.000136949 500 2550000 698.351214113214 -3000.12860898983 2079.57066514091 -920.557943848914 223.785372430494 0.431897383039104 2550500 723.39735169441 -3130.8878228869 2154.15378597801 -976.734036908892 40.7681678401589 0.440894962331696 2551000 692.814187890156 -3056.54946078217 2063.08234655152 -993.467114230647 62.1802931591406 0.449885602354322 2551500 705.743237858155 -3124.49004125534 2101.582849591 -1022.90719166434 15.2780481459704 0.459729206764265 2552000 704.229402825867 -3191.99914937251 2097.07490736739 -1094.92424200512 -34.8120944293245 0.468376852022393 2552500 701.040484159772 -3191.70782909511 2087.57885211967 -1104.12897697544 66.0101185173046 0.476290731813307 2553000 707.64457236757 -3240.13628248231 2107.24469908806 -1132.89158339424 554.400841290199 0.486261003424394 2553500 686.968842328759 -3208.98697334679 2045.67590562118 -1163.31106772561 159.366989776825 0.490532169209434 2554000 699.722229804814 -3176.19030744127 2083.65331575579 -1092.53699168548 266.213031887186 0.490587253809499 2554500 709.977568143183 -3215.3174875992 2114.19196212536 -1101.12552547383 46.1391443069279 0.478737948688004 2555000 721.965953506667 -3132.4817938171 2149.89132660053 -982.590467216562 88.6827446942088 0.450077047692526 2555500 715.403924741248 -3067.43682133779 2130.35072546948 -937.086095868311 312.531539091118 0.431757266471811 2556000 698.699293552404 -2993.71110844806 2080.60718627276 -913.103922175307 251.78811919795 0.426997615798367 2556500 714.710186751695 -3133.11153433011 2128.28489219932 -1004.82664213079 66.1196948981971 0.423627642551795 2557000 675.142919886698 -2968.92855603171 2010.46032798383 -958.468228047878 229.78696974578 0.416896306172081 2557500 711.074678595511 -2864.86630015898 2117.45896970976 -747.407330449219 276.984166012525 0.408936319505679 2558000 717.385950256533 -2965.25467584669 2136.25285900322 -829.001816843474 387.824728852758 0.409313254997373 2558500 702.86095266978 -3013.95153487549 2092.99989647918 -920.951638396305 95.8521552355502 0.413392725992954 2559000 697.684386939078 -2994.29623085484 2077.58496768378 -916.711263171069 55.979555778388 0.428937903599265 2559500 708.074368159713 -3161.19016178318 2108.52455756511 -1052.66560421806 -22.0758205715662 0.452251967417282 SHAKE stats (type/ave/delta/count) on step 2560000 Bond: 1 0.957194 1.41493e-06 1000 Angle: 1 104.52 9.79843e-05 500 2560000 695.729986760076 -3080.66366835318 2071.76509768418 -1008.898570669 397.856552107134 0.464317244711803 2560500 726.150124779428 -3024.24368400128 2162.35107416152 -861.892609839761 127.427913945051 0.469924026061505 2561000 723.387097739857 -3094.02781357426 2154.12325145231 -939.904562121948 590.963720808763 0.470413491728566 2561500 722.346986877603 -3118.19827124009 2151.0259789139 -967.172292326182 466.671792787016 0.466127910463425 2562000 730.123652219066 -3172.33959069836 2174.18356035702 -998.156030341337 147.084844045434 0.457890970930345 2562500 717.358875357706 -3055.90475659299 2136.17223457782 -919.732522015162 452.109782156055 0.442972121122348 2563000 702.954339346168 -2942.6972768009 2093.27798605475 -849.419290746146 951.174362341616 0.43205027518054 2563500 705.65684303413 -2965.94457802983 2101.32558055784 -864.618997471995 353.928811960899 0.42532718800629 2564000 748.811658455664 -2958.03928326464 2229.83325176473 -728.206031499911 390.180431538711 0.421957195522142 2564500 739.840384216661 -3001.62887159245 2203.11832901622 -798.510542576229 -31.7962237522194 0.416418063605625 2565000 714.962695993009 -3023.6378302875 2129.03682160146 -894.601008686037 149.932604932841 0.414245381944816 2565500 691.363540732396 -3007.2164453466 2058.76256702829 -948.453878318312 254.920311250252 0.410491735055879 2566000 670.578938863697 -3035.1658421833 1996.86957184296 -1038.29627034034 -99.7184329898651 0.412286425097834 2566500 707.717850239992 -3024.04526514253 2107.4629080792 -916.582357063326 402.11636221759 0.422654419494963 2567000 685.33527401487 -2985.06493851454 2040.81141813062 -944.25352038392 -145.857342499949 0.428703111351379 2567500 711.298747371226 -3203.39331599699 2118.12620826185 -1085.26710773514 192.232782818116 0.435131690082838 2568000 692.479958057376 -3101.02423978553 2062.0870671826 -1038.93717260293 27.425544544663 0.432674782648455 2568500 706.473685166446 -3014.42318328373 2103.75799694387 -910.66518633986 -432.566149371203 0.425582901533076 2569000 720.773923455491 -3009.66114819262 2146.34166465924 -863.31948353338 33.1203200754608 0.425517395804401 2569500 709.780140777854 -3124.44552406836 2113.60405714412 -1010.84146692424 70.1318293992473 0.431171627968467 SHAKE stats (type/ave/delta/count) on step 2570000 Bond: 1 0.95719 1.49094e-06 1000 Angle: 1 104.52 0.000158703 500 2570000 711.485346140459 -3064.35155744208 2118.68186753301 -945.669689909075 124.820999123684 0.439496304832913 2570500 676.633557575287 -3098.05707612546 2014.89919247908 -1083.15788364638 495.34070464092 0.450835654753459 2571000 704.601457645398 -3108.51073599628 2098.18282308786 -1010.32791290842 -114.847731209318 0.458369576834273 2571500 713.646428252366 -3154.59066572418 2125.11720103578 -1029.4734646884 39.7705767432647 0.4670533683611 2572000 696.561829766693 -3239.50327060575 2074.24218411233 -1165.26108649341 333.224710844343 0.48551155098422 2572500 691.472001037002 -3291.19274563669 2059.08554329472 -1232.10720234197 20.4535463700757 0.496293316150425 2573000 692.190755639654 -3335.25053004009 2061.22587176685 -1274.02465827324 184.422763745418 0.505001378213326 2573500 705.574143688672 -3239.31485617597 2101.07931602881 -1138.23554014716 398.580825859241 0.500190632801472 2574000 718.693752622777 -3167.69155964091 2140.1472711295 -1027.54428851141 62.0603731674924 0.491413506466244 2574500 686.994804909483 -3139.14749897051 2045.7532177532 -1093.39428121731 486.537946974692 0.48654481497138 2575000 682.91849557653 -3133.83472731769 2033.61466463046 -1100.22006268723 -53.4115675316803 0.488443022674281 2575500 711.549079345007 -3232.61811211709 2118.87165413307 -1113.74645798402 247.292325497236 0.489181977867252 2576000 695.415938537097 -3189.35982041496 2070.82991570304 -1118.52990471192 211.441165176564 0.481588462841748 2576500 713.959343579346 -3134.7459628682 2126.04900944608 -1008.69695342211 274.236633088508 0.480931700286818 2577000 746.496375154735 -3223.80511474745 2222.93873345245 -1000.86638129499 700.754802404683 0.487636637221162 2577500 723.928831562408 -3119.66997168027 2155.73644226938 -963.933529410891 614.727149088661 0.501230362610139 2578000 680.535965644908 -3271.55961395444 2026.51989733502 -1245.03971661942 -77.5549695786855 0.51722652930667 2578500 707.016138886898 -3364.94492834127 2105.37333149396 -1259.57159684731 -200.778764563461 0.541001342121065 2579000 721.38587073582 -3429.7057937412 2148.16393916391 -1281.54185457729 496.464349528374 0.550864517000736 2579500 709.819815922051 -3468.27396766355 2113.72220294861 -1354.55176471494 403.142124113211 0.559806386373924 SHAKE stats (type/ave/delta/count) on step 2580000 Bond: 1 0.957198 1.65314e-06 1000 Angle: 1 104.52 0.000128777 500 2580000 714.547812809976 -3386.32387624948 2127.80137032787 -1258.52250592161 219.08878470977 0.564248755607609 2580500 705.684696311508 -3400.80635836389 2101.40852286164 -1299.39783550224 -103.169452235681 0.558069034033452 2581000 710.799211860671 -3384.49129133664 2116.63867681212 -1267.85261452451 403.121417039756 0.545804260005095 2581500 715.462908156666 -3311.7906945584 2130.52636800858 -1181.26432654982 858.505128105203 0.538145664429147 2582000 691.748945230344 -3292.79243644008 2059.91023581149 -1232.88220062859 -227.987232991608 0.519199366369536 2582500 690.064646022323 -3200.447978493 2054.89468038102 -1145.55329811198 384.619508745969 0.500713349680594 2583000 689.880268095544 -3174.9413854651 2054.34563439945 -1120.59575106564 265.028930539358 0.494460821811973 2583500 711.206444882946 -3147.97683090103 2117.85134721332 -1030.12548368771 -242.883141177949 0.495012051878441 2584000 745.288819455007 -3296.90448152848 2219.34283878094 -1077.56164274754 398.904202593815 0.508232154696785 2584500 669.342256609156 -3420.08058652322 1993.18694326486 -1426.89364325836 -456.429986553606 0.515921792659992 2585000 698.578658510319 -3259.23503651565 2080.24795571707 -1178.98708079858 378.821217945631 0.524259998024365 2585500 740.441168293603 -3342.69008579706 2204.90736140743 -1137.78272438963 696.147781282636 0.533409663915383 2586000 699.404692546521 -3266.81272344062 2082.70774402327 -1184.10497941735 -395.09717346216 0.532542747647458 2586500 727.373225650016 -3345.63077311282 2165.99325969737 -1179.63751341545 139.159107857391 0.52635641994097 2587000 682.539978211255 -3382.70218123355 2032.48750455231 -1350.21467668124 -226.932547473862 0.519275093224077 2587500 688.019075105476 -3282.72148665198 2048.80331949244 -1233.91816715954 141.169666973455 0.509102704131046 2588000 702.99329502313 -3203.06841191371 2093.39398940867 -1109.67442250504 30.3339156060317 0.491822007334534 2588500 725.29331126872 -3228.72139689558 2159.79962983615 -1068.92176705943 308.805976088529 0.475526483194017 2589000 694.938042611248 -3080.89204164128 2069.40682324139 -1011.48521839989 154.131860068905 0.458242766984255 2589500 691.255253732484 -3107.09197679914 2058.44010683365 -1048.6518699655 12.5742121271601 0.455238331802274 SHAKE stats (type/ave/delta/count) on step 2590000 Bond: 1 0.95721 2.17741e-06 1000 Angle: 1 104.52 0.000109802 500 2590000 697.026391028627 -3117.95541910423 2075.62556822187 -1042.32985088237 378.377362415286 0.44897955749057 2590500 716.257137430568 -3115.44651290092 2132.89144716363 -982.555065737288 -15.8728784310481 0.442411454750377 2591000 707.807511711632 -2994.98222151306 2107.72990463115 -887.252316881906 -126.747417732024 0.439087184603387 2591500 696.714166507562 -3093.04652841649 2074.69581691361 -1018.35071150288 399.202887435367 0.445874008977474 2592000 719.713179452739 -3032.31333524826 2143.18295015175 -889.130385096516 188.948524320097 0.455313020026285 2592500 745.840181132938 -3048.99297973676 2220.98469970727 -828.008280029493 679.48427938138 0.47265077058972 2593000 721.720014370948 -3238.60992774326 2149.15896185094 -1089.45096589232 275.926906959395 0.484409838569388 2593500 712.490805573716 -3123.9251953714 2121.67595403294 -1002.24924133846 181.345469967705 0.49091373284412 2594000 716.181547920886 -3230.81101698842 2132.66635451147 -1098.14466247696 93.5947949234567 0.500531426371768 2594500 689.883716147074 -3292.2142267397 2054.35590210812 -1237.85832463158 195.436517280036 0.507488218383868 2595000 700.12716087291 -3222.80767974934 2084.85913133053 -1137.94854841881 583.30362389847 0.511125223699816 2595500 707.650180027279 -3304.71178804569 2107.26139774111 -1197.45039030458 767.515702953543 0.506393771613868 2596000 692.298131419712 -3140.0475489067 2061.54561850437 -1078.50193040233 -519.75794859653 0.491845214634741 2596500 699.203559125398 -3165.59703169767 2082.10880304072 -1083.48822865696 186.005272951805 0.487370342044584 2597000 716.797720714557 -3182.27321893389 2134.50121187332 -1047.77200706057 557.610077131449 0.495572284009228 2597500 670.708779357259 -3264.33031436211 1997.25621466122 -1267.07409970089 -326.401220522125 0.499176135824886 2598000 696.2826411594 -3253.02221283288 2073.41080811407 -1179.61140471881 50.1859061793737 0.501683438893104 2598500 727.022519537249 -3298.82069192134 2164.94891678014 -1133.8717751412 73.6683965722631 0.507634465054702 2599000 750.082576629053 -3214.20901060662 2233.61782906303 -980.591181543586 693.070668304402 0.521668918883702 2599500 687.275235791098 -3301.81135364516 2046.58829303226 -1255.22306061289 730.860988001129 0.532035336417087 SHAKE stats (type/ave/delta/count) on step 2600000 Bond: 1 0.957206 1.96841e-06 1000 Angle: 1 104.52 0.000130612 500 2600000 711.13659477845 -3393.46476813506 2117.64334552974 -1275.82142260532 520.149280709697 0.532674503278481 2600500 697.751784593541 -3269.23722507018 2077.78566638994 -1191.45155868024 23.8503060920377 0.518302629730261 2601000 690.782259376836 -3119.5311176449 2057.03161041107 -1062.49950723384 186.888365855039 0.492042397181325 2601500 712.423594730466 -3210.99429428006 2121.47581161867 -1089.51848266139 481.863477919479 0.486234444053848 2602000 695.482162526656 -3191.90715643162 2071.02711943553 -1120.88003699608 402.388488036268 0.480465532436562 2602500 688.305717577517 -3168.98532761145 2049.6568918271 -1119.32843578435 27.4905617024023 0.47220098678869 2603000 743.619316490848 -3104.24587288802 2214.37134403808 -889.874528849943 4.42297023170777 0.472083064904113 2603500 715.027490119275 -3118.78175949015 2129.22976744524 -989.551992044912 -181.035922297241 0.470607118740645 2604000 689.222261448905 -3231.75691036418 2052.38620296701 -1179.37070739717 -389.200305773772 0.479244442833375 2604500 681.556171885083 -3260.78576950168 2029.55789730779 -1231.22787219389 -163.51432115661 0.485940518671451 2605000 677.85023200291 -3169.30046565118 2018.52224116516 -1150.77822448603 -100.369234478585 0.49120305793607 2605500 682.058858056949 -3166.15209677269 2031.05481088889 -1135.0972858838 476.170646220508 0.504449889095304 2606000 690.643387084534 -3289.06950150023 2056.61807243843 -1232.4514290618 -212.523285418955 0.527173115995574 2606500 704.37951598014 -3397.69136754026 2097.52191870749 -1300.16944883277 -52.7013216811182 0.543922755625479 2607000 702.269929684403 -3379.37522844558 2091.23993095185 -1288.13529749373 -318.482323523704 0.551056755890823 2607500 695.078302830764 -3352.1504638503 2069.82449422427 -1282.32596962603 625.625860622697 0.554693159226674 2608000 684.190932357363 -3319.94406733247 2037.40376408241 -1282.54030325006 -361.822451728637 0.535900039378532 2608500 717.914694485872 -3344.75616525896 2137.8273690298 -1206.92879622916 301.379596390252 0.522852929303166 2609000 730.864312995818 -3253.47042295246 2176.38912167491 -1077.08130127754 707.408684612512 0.511632745937735 2609500 696.897012515574 -3219.28566646152 2075.24030110268 -1144.04536535884 185.60073987614 0.501598606361544 SHAKE stats (type/ave/delta/count) on step 2610000 Bond: 1 0.957217 1.07683e-06 1000 Angle: 1 104.52 0.000102602 500 2610000 688.303257845227 -3166.23372810403 2049.64956716436 -1116.58416093967 461.13425334796 0.490951303675596 2610500 681.202658329483 -3200.08811561904 2028.5051943052 -1171.58292131384 49.0992697340833 0.483001726847846 2611000 665.66331964514 -3208.99640938157 1982.23169720148 -1226.76471218009 -249.648273811804 0.480039241170815 2611500 707.883786836268 -3252.80639829372 2107.95703892757 -1144.84935936615 393.920416528273 0.481913466495495 2612000 732.182647018736 -3244.64205870547 2180.31489527638 -1064.32716342909 567.191370553344 0.48141167074654 2612500 707.777950833858 -3259.27042187592 2107.64187738495 -1151.62854449096 413.496048717054 0.477369328245393 2613000 714.692822291372 -3017.8455249845 2128.23318380164 -889.612341182863 301.137148626958 0.458431051356346 2613500 707.740480484183 -2997.21428012291 2107.53029708206 -889.68398304085 -323.645718857523 0.429799395331957 2614000 708.679808118167 -2965.80291870881 2110.32745437643 -855.475464332379 496.412671885808 0.421093670140854 2614500 689.022759801099 -2962.34316884537 2051.79212112676 -910.551047718612 -135.084911842755 0.419972039426616 2615000 721.30602123085 -2877.67649672248 2147.92616097322 -729.750335749261 566.881479473951 0.422040920699937 2615500 697.523777901318 -2980.16184219724 2077.10670139493 -903.055140802303 627.96005216804 0.423500699277215 2616000 681.737477260628 -3061.25585914498 2030.09779375645 -1031.15806538853 -140.142583847912 0.428280324184396 2616500 752.481705660603 -3025.92776799297 2240.76202564359 -785.16574234938 496.25990668477 0.430724442000165 2617000 715.151005455931 -3015.03119634352 2129.59757502631 -885.433621317204 387.286294041347 0.424776173277492 2617500 706.612397708268 -2957.54895529206 2104.17105920686 -853.377896085198 151.051105134878 0.412765088902648 2618000 700.861387116457 -3110.88701891876 2087.0455317073 -1023.84148721146 -216.331608482399 0.404823079457345 2618500 711.647768667652 -3043.78487164285 2119.16553408371 -924.619337559142 706.014181293665 0.406742057134272 2619000 699.6742052057 -3029.52257720031 2083.51030670031 -946.012270500001 375.924735619456 0.412725889900166 2619500 713.302671998069 -2907.00535781426 2124.09355361031 -782.911804203948 282.677036143261 0.419453231967435 SHAKE stats (type/ave/delta/count) on step 2620000 Bond: 1 0.957174 4.37565e-06 1000 Angle: 1 104.52 0.00029011 500 2620000 675.754409546617 -3082.58001439306 2012.28123977306 -1070.29877462 137.065223190421 0.438118650394615 2620500 682.096159263252 -3172.52458714005 2031.1658875117 -1141.35869962834 166.235788538444 0.452885227558508 2621000 684.396893771491 -3172.86529677021 2038.0170820037 -1134.84821476651 -106.290940368036 0.463906743254547 2621500 712.92765339133 -3146.13462994117 2122.97681223764 -1023.15781770353 141.882400959225 0.473131504521359 2622000 696.801976622646 -3219.21948523373 2074.95730044187 -1144.26218479186 -19.6093252903958 0.477241041426377 2622500 695.830338163489 -3183.97837825934 2072.06392702753 -1111.91445123181 544.553914419383 0.482524513521408 2623000 706.911617574298 -3211.77591982032 2105.0620848731 -1106.71383494722 146.958155432733 0.494441594399149 2623500 687.453778042325 -3257.20648982449 2047.11996136853 -1210.08652845596 422.623470960102 0.50561241073678 2624000 681.980453888545 -3246.35322583485 2030.82133666368 -1215.53188917117 333.478436296475 0.507302625493872 2624500 700.602129610061 -3260.99776948098 2086.27350712408 -1174.7242623569 -257.693226363566 0.49871182710909 2625000 713.159802564901 -3121.545787636 2123.66811283473 -997.87767480127 465.220781944854 0.490887037620676 2625500 697.484648177406 -3137.21297434717 2076.99017975892 -1060.22279458826 647.991494855185 0.481070066841898 2626000 706.434645513298 -3084.46684346251 2103.64174352321 -980.8250999393 -45.9435689791764 0.464574044350196 2626500 697.369912316705 -3026.95507705188 2076.64851595805 -950.306561093826 52.5276509294364 0.444704631879537 2627000 720.61540685775 -3078.22299054165 2145.86962929947 -932.353361242172 487.320487401677 0.433920279642055 2627500 738.262872396691 -2966.83649164502 2198.42076819234 -768.415723452673 -38.7436983388031 0.428272546844699 2628000 719.88185152134 -3053.28388560984 2143.68522676959 -909.598658840248 -77.9850628952298 0.428814019906076 2628500 729.995241501611 -3133.89929136227 2173.80117516786 -960.098116194412 172.941932604867 0.431637003067464 2629000 716.362571361364 -3076.16386638107 2133.20541140564 -942.958454975436 -217.367440546262 0.437154940574954 2629500 693.007531302173 -2983.08193376623 2063.65809021718 -919.423843549048 7.99887296942665 0.438700222533715 SHAKE stats (type/ave/delta/count) on step 2630000 Bond: 1 0.957188 1.75335e-06 1000 Angle: 1 104.52 0.000144332 500 2630000 701.273669582487 -3006.09509904301 2088.27323848976 -917.821860553249 379.079439520632 0.44532193207708 2630500 706.084110868985 -3086.5932579053 2102.59791120976 -983.995346695537 691.38095827082 0.460061164250744 2631000 726.971803460182 -3129.2130740244 2164.79789296292 -964.41518106148 -208.569329563237 0.47152982340268 2631500 731.894559456752 -3222.77030332881 2179.45701971064 -1043.31328361817 215.280619848538 0.477707779929208 2632000 705.592864485585 -3146.80935967465 2101.13506336525 -1045.67429630939 35.6727177011975 0.472823483080002 2632500 718.056164301231 -3192.81095941097 2138.24864198255 -1054.56231742842 751.198942125367 0.47744285752324 2633000 713.74078420945 -3120.57975838232 2125.39817696374 -995.181581418572 465.014787248328 0.481202059231107 2633500 714.859720834897 -3147.49559864691 2128.73017916465 -1018.76541948226 757.531037199163 0.488641506894031 2634000 693.100850386085 -3190.71610535499 2063.93597851389 -1126.78012684109 152.762478753297 0.494978434626074 2634500 721.452535592954 -3276.55840286679 2148.36245572477 -1128.19594714202 -21.4788834628876 0.494462887526283 2635000 734.01882737577 -3228.33133809477 2185.78272683338 -1042.54861126139 -259.590575365808 0.492259839333712 2635500 703.340774344303 -3099.83226968801 2094.42872349154 -1005.40354619647 712.892456837623 0.492613328338721 2636000 705.813544907234 -3344.15946813361 2101.79221197752 -1242.36725615609 150.553935718707 0.496400693500317 2636500 720.99084891109 -3358.95505145907 2146.98763162382 -1211.96741983526 123.65881622992 0.511592981390376 2637000 716.7142095981 -3315.65827223664 2134.25253002888 -1181.40574220777 508.44230364376 0.531701543811566 2637500 734.900071562204 -3331.35088666347 2188.40692153928 -1142.94396512419 78.6341304407399 0.53736120912983 2638000 690.081944061857 -3484.77620174136 2054.94619098894 -1429.83001075242 36.8771471947869 0.536235836175894 2638500 738.922981748898 -3223.72254553214 2200.38646112291 -1023.33608440923 308.406253365833 0.528568692479189 2639000 735.560959839979 -3305.90538343789 2190.37493397718 -1115.53044946071 -74.2919608469723 0.519513283570143 2639500 708.496751124801 -3224.73434532034 2109.78234190901 -1114.95200341133 -97.4194935314171 0.510819882707142 SHAKE stats (type/ave/delta/count) on step 2640000 Bond: 1 0.957215 2.21347e-06 1000 Angle: 1 104.52 0.000193804 500 2640000 710.400263332418 -3128.42125826402 2115.45067621945 -1012.97058204456 260.687443767399 0.503489736357693 2640500 695.909123260503 -3201.96592397187 2072.29853559309 -1129.66738837877 -155.869580187165 0.489241330277852 2641000 689.973694179992 -3138.40280897287 2054.6238413255 -1083.77896764737 -280.683239189723 0.474430131127808 2641500 718.43791922752 -3164.33220488618 2139.38544296454 -1024.94676192164 120.074709178403 0.468707715133506 2642000 690.155895313923 -3052.00911680568 2055.16640518967 -996.842711616011 911.253272905174 0.472518310831256 2642500 738.8859487886 -3199.56886964577 2200.27618329089 -999.292686354874 479.182738025768 0.474109449376823 2643000 699.531698090475 -3061.24588063231 2083.08594484569 -978.15993578662 -108.184600617446 0.466153004356723 2643500 729.174372670907 -3183.31184513895 2171.35676796162 -1011.95507717732 299.914342028974 0.450918974799935 2644000 714.124550870656 -3110.46231665009 2126.5409685488 -983.921348101288 153.08321528089 0.432064009754476 2644500 715.959022578322 -3055.77940770594 2132.00371203975 -923.775695666194 9.08281636266293 0.421517523692611 2645000 726.213320664679 -2993.55750487265 2162.53926071647 -831.018244156179 568.375881808054 0.415931194878694 2645500 700.921701808524 -2931.23797649964 2087.22513856094 -844.012837938701 188.440490621523 0.410162950244232 2646000 728.99740383481 -2978.78453257688 2170.82978498694 -807.954747589944 591.722623140328 0.407083798380764 2646500 747.559314957902 -2910.44884689072 2226.10398667863 -684.344860212089 206.13744406281 0.403281580576412 2647000 716.998132410645 -3009.26226629961 2135.09800368196 -874.164262617654 -22.1281404263304 0.397232805574736 2647500 679.321811722661 -2925.60147514817 2022.90435428355 -902.697120864622 74.0020210218688 0.383907315789405 2648000 696.670090838947 -2982.51293605089 2074.56456709884 -907.948368952048 161.749009983005 0.374441308122209 2648500 729.536123742707 -2802.11742709934 2172.43400088081 -629.683426218523 -135.394480107734 0.358175331377885 2649000 698.593538007614 -2772.88859224826 2080.2922643192 -692.596327929063 -347.068819270764 0.344214079269908 2649500 722.590785742551 -2765.76745766103 2151.75197030261 -614.015487358416 593.789570932512 0.343167760034288 SHAKE stats (type/ave/delta/count) on step 2650000 Bond: 1 0.957205 2.31589e-06 1000 Angle: 1 104.52 0.0002066 500 2650000 723.092996670686 -2791.55026813746 2153.24746868904 -638.302799448426 791.695688507896 0.34605188639112 2650500 729.550923933137 -2781.22627553991 2172.47807332063 -608.748202219274 253.436796261254 0.342494424498947 2651000 693.575042264773 -2686.83256127799 2065.3480409556 -621.484520322389 247.039081334746 0.337582265399234 2651500 687.682255140494 -2775.6973666128 2047.80032715212 -727.897039460678 243.814101320339 0.330874403349161 2652000 693.02730463355 -2635.09687401374 2063.71697182152 -571.379902192217 439.704826006884 0.317871830037853 2652500 696.49721402991 -2620.53621606876 2074.04976948198 -546.486446586779 186.885027633027 0.307456384207419 2653000 689.638322104207 -2552.96904923342 2053.62516055196 -499.343888681457 97.1662097939512 0.304551407599226 2653500 735.711914878606 -2558.63453131813 2190.82445230512 -367.810079013011 -2.56057304050351 0.303373213119877 2654000 706.203805246685 -2456.82578599772 2102.95434062753 -353.871445370182 438.323928769921 0.303392477502894 2654500 746.41399748831 -2482.61364061676 2222.69342682865 -259.92021378811 71.362244184678 0.305306080885223 2655000 729.126865088553 -2463.96808093997 2171.21529849377 -292.752782446194 331.854572260846 0.311659933978098 2655500 693.574918786382 -2641.76892323981 2065.34767325804 -576.421249981775 183.988908102851 0.322823575952581 2656000 716.391980843857 -2774.21394120886 2133.29298782254 -640.920953386322 34.2999490294544 0.335327073810929 2656500 682.8569383721 -2745.66120144459 2033.43135778717 -712.229843657419 222.012767917017 0.341392489452735 2657000 748.541469510047 -2683.10648592938 2229.02867522216 -454.077810707217 401.155653581666 0.345824726630487 2657500 691.197558233889 -2930.97657355403 2058.26829949092 -872.708274063119 154.771013893194 0.347052363701939 2658000 720.912070560718 -2848.85936113149 2146.7530431486 -702.106317982884 -197.506224164481 0.344030840059227 2658500 710.490532102494 -2878.05255861768 2115.71948120244 -762.333077415241 -81.0708830924134 0.340479551839799 2659000 701.170411392924 -2839.41262527054 2087.96575323362 -751.44687203692 70.0971497717724 0.342035502701783 2659500 709.750464570843 -2859.1112444472 2113.51568646715 -745.59555798005 238.77311216313 0.34987885570404 SHAKE stats (type/ave/delta/count) on step 2660000 Bond: 1 0.957167 2.40094e-06 1000 Angle: 1 104.52 0.000198804 500 2660000 694.130392968635 -2850.33861057337 2067.00178051999 -783.336830053387 106.231294699529 0.364211746455141 2660500 684.091943491908 -2991.30331581765 2037.10899214443 -954.194323673227 28.2693130873761 0.382240611849481 2661000 699.52957413428 -2982.82381147255 2083.07962006683 -899.744191405724 -266.146765077901 0.392604188434323 2661500 696.114382917384 -2959.82000484979 2072.90976380114 -886.910241048653 -260.265684235976 0.399607954149949 2662000 706.784437297846 -2945.81567539456 2104.68336372713 -841.132311667425 321.358221293096 0.405218849685505 2662500 686.858054252953 -3074.84994318154 2045.34599764961 -1029.50394553193 -155.726420762898 0.412504303010076 2663000 679.801239733172 -3091.69554441036 2024.3320090317 -1067.36353537866 -46.9882049885847 0.428802056183125 2663500 701.329700608052 -3177.26628037196 2088.44008931604 -1088.82619105592 -7.03328426105896 0.436799218859858 2664000 680.821984983075 -3200.44002499639 2027.3716140834 -1173.06841091299 550.239174473732 0.440791777479495 2664500 752.229081101736 -3146.52039473094 2240.00975284547 -906.510641885471 -226.65892440473 0.43955426856577 2665000 709.978998073204 -3090.85116483935 2114.19622021279 -976.654944626562 503.751045962017 0.441684012083529 2665500 695.687861629375 -3129.88450013458 2071.63965623824 -1058.24484389633 -154.127464280366 0.446016978836068 2666000 699.598013677863 -3077.44975464356 2083.28342134088 -994.166333302678 150.318799512826 0.457942596527218 2666500 716.009143947374 -3139.95927313035 2132.15296491806 -1007.80630821229 266.097779924099 0.478879998024006 2667000 688.182646699619 -3287.83366850985 2049.29040776831 -1238.54326074155 575.501627528588 0.50096549891156 2667500 689.924341472988 -3331.83969303947 2054.47687739151 -1277.36281564795 115.860367123077 0.50632007724527 2668000 688.55519497307 -3260.40331735479 2050.39979291028 -1210.00352444451 -226.685827923564 0.503905361196285 2668500 678.966147470676 -3233.90283728932 2021.84524687438 -1212.05759041494 214.93620672693 0.509123874316334 2669000 699.645546287782 -3311.5573166505 2083.42496533655 -1228.13235131395 -312.679992334721 0.515415946213327 2669500 717.994411924766 -3256.05173893236 2138.06475395027 -1117.98698498208 327.703852447036 0.515024226207412 SHAKE stats (type/ave/delta/count) on step 2670000 Bond: 1 0.957232 2.62755e-06 1000 Angle: 1 104.52 0.000122066 500 2670000 696.993839676213 -3083.72860334172 2075.52863585285 -1008.19996748887 425.657587028879 0.499707300122935 2670500 742.437282400147 -3172.07837693591 2210.85144836017 -961.226928575738 93.5227669529546 0.47694591147933 2671000 744.888957865256 -3164.40134208996 2218.15211924704 -946.249222842922 807.835350002787 0.462587691609185 2671500 728.109938354474 -3046.76662747281 2168.18706433015 -878.579563142665 -66.5019589293487 0.451446011575817 2672000 691.480562899869 -3115.50734104487 2059.11103906032 -1056.39630198456 43.3014914235226 0.44531861383595 2672500 673.273548484835 -3140.53115385215 2004.89365916303 -1135.63749468911 500.824172713536 0.442851483235908 2673000 729.378388772174 -3086.11862661989 2171.9642930734 -914.154333546495 -303.502579785298 0.442039753680218 2673500 705.516368261159 -3111.3245595521 2100.90727067141 -1010.41728888069 -284.565154063778 0.44089832347203 2674000 699.312481596701 -3147.2827383199 2082.43315556065 -1064.84958275924 523.877449402561 0.444326725358261 2674500 706.054559113294 -3035.04569069197 2102.50991112757 -932.5357795644 46.6641996904077 0.446076496233781 2675000 715.56475590123 -3112.09162698212 2130.82965320037 -981.26197378175 168.619587283027 0.44982731148742 2675500 678.581726650597 -3141.94217118269 2020.70050731591 -1121.24166386678 235.039194269294 0.449347428785486 2676000 693.006131656409 -3090.26443619346 2063.65392231109 -1026.61051388236 145.508783020907 0.449183622030987 2676500 697.314386417562 -3082.24840384488 2076.48316931201 -1005.76523453287 578.637080785121 0.462254769242071 2677000 715.53868277588 -3230.37673430469 2130.75201188532 -1099.62472241937 574.339561497601 0.479751010599358 2677500 713.753616942483 -3165.66858510172 2125.4363906514 -1040.23219445032 -27.5047542847588 0.489142239543214 2678000 699.648979009057 -3204.65828263415 2083.43518739433 -1121.22309523982 -265.359425280448 0.4881708742254 2678500 715.837936804622 -3211.95151440824 2131.64313928228 -1080.30837512596 359.892954383497 0.4782878325042 2679000 716.603657852607 -3097.77385165213 2133.92332580862 -963.850525843508 724.325549766091 0.465905390764577 2679500 724.000590526119 -3024.75243925017 2155.95012820974 -868.802311040428 -119.726963431363 0.458747758389206 SHAKE stats (type/ave/delta/count) on step 2680000 Bond: 1 0.957213 1.59379e-06 1000 Angle: 1 104.52 0.000149071 500 2680000 658.11056146699 -3074.85214335776 1959.74087305632 -1115.11127030145 -9.2100752381065 0.453797266286763 2680500 689.826612786329 -3136.18851973006 2054.1858580508 -1082.00266167926 57.6255429840787 0.454858805895791 2681000 695.592009380236 -3146.10678502516 2071.35422460804 -1074.75256041712 111.512181899114 0.468421156463887 2681500 674.069334771426 -3193.65718521408 2007.263374836 -1186.39381037809 -164.043476520065 0.47892294210616 2682000 676.67037715215 -3224.73911414514 2015.00883489167 -1209.73027925348 -133.807796879898 0.490794544485692 2682500 679.029471080357 -3180.91659425038 2022.03381377087 -1158.88278047951 -195.74900929965 0.503170777918662 2683000 701.529149038557 -3251.77117629533 2089.03401268426 -1162.73716361108 127.438149168663 0.513850178405625 2683500 708.720030336368 -3333.60357219772 2110.44722927389 -1223.15634292383 697.682940699526 0.521353305933529 2684000 722.254051665867 -3212.4590865666 2150.74923372298 -1061.70985284363 108.442676512578 0.525064781580803 2684500 686.510762866882 -3343.830120279 2044.31182320538 -1299.51829707362 470.881699200209 0.532535645205161 2685000 713.547716735634 -3315.48658194599 2124.82325499493 -1190.66332695106 164.231773093679 0.538256118522822 ERROR: Out of range atoms - cannot compute PPPM (src/OPENMP/pppm_disp_tip4p_omp.cpp:400) Last command: run 1000000