LAMMPS (5 Jun 2019) using 1 OpenMP thread(s) per MPI task units metal dimension 3 boundary p p p atom_style atomic variable latparam equal 3.1652 # ----------------------- ATOM DEFINITION ---------------------------- lattice bcc ${latparam} lattice bcc 3.1652 Lattice spacing in x,y,z = 3.1652 3.1652 3.1652 region whole block 0 31.5 0 31.5 0 31.5 create_box 1 whole Created orthogonal box = (0 0 0) to (99.7038 99.7038 99.7038) 5 by 7 by 8 MPI processor grid lattice bcc ${latparam} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 lattice bcc 3.1652 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 Lattice spacing in x,y,z = 3.1652 3.1652 3.1652 create_atoms 1 region whole Created 62559 atoms create_atoms CPU = 0.00756023 secs pair_style eam/alloy pair_coeff * * MoTaWTiZr.set W min_style cg min_modify dmax 0.1 thermo 10000 thermo_style multi minimize 1e-15 1e-15 1000000 1000000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.15537 ghost atom cutoff = 9.15537 binsize = 4.57768, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.534 | 4.538 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = -454837.3887 KinEng = 0.0000 Temp = 0.0000 PotEng = -454837.3887 E_bond = 0.0000 E_angle = 0.0000 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -454837.3887 E_coul = 0.0000 E_long = 0.0000 Press = 256728.2671 ---------------- Step 106 ----- CPU = 0.2378 (sec) ---------------- TotEng = -538535.1103 KinEng = 0.0000 Temp = 0.0000 PotEng = -538535.1103 E_bond = 0.0000 E_angle = 0.0000 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -538535.1103 E_coul = 0.0000 E_long = 0.0000 Press = 94397.7966 Loop time of 0.238032 on 280 procs for 106 steps with 62559 atoms 98.8% CPU use with 280 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454837.388681 -538535.110315 -538535.110315 Force two-norm initial, final = 8219.99 6.74847e-05 Force max component initial, final = 123.347 7.47518e-07 Final line search alpha, max atom move = 1 7.47518e-07 Iterations, force evaluations = 106 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14321 | 0.17641 | 0.19981 | 2.5 | 74.11 Neigh | 0.00040277 | 0.00051549 | 0.00068236 | 0.0 | 0.22 Comm | 0.021301 | 0.037794 | 0.066646 | 4.6 | 15.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02331 | | | 9.79 Nlocal: 223.425 ave 260 max 168 min Histogram: 2 7 20 9 29 70 52 70 0 21 Nghost: 2181.93 ave 2304 max 2020 min Histogram: 9 19 18 4 33 101 36 0 0 60 Neighs: 20339.6 ave 24631 max 15768 min Histogram: 3 10 18 45 54 63 44 26 10 7 Total # of neighbors = 5695098 Ave neighs/atom = 91.0356 Neighbor list builds = 1 Dangerous builds = 0 compute csym all centro/atom bcc compute peratom all pe/atom reset_timestep 0 timestep 0.001 velocity all create 4000 123456 dist gaussian fix 1 all npt temp 4000 4000 1 iso 0 0 1 drag 1 thermo 1000 thermo_style custom step temp press ke pe etotal vol density run 90000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.15537 ghost atom cutoff = 9.15537 binsize = 4.57768, bins = 22 22 22 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.159 | 4.166 | 4.169 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 0 4000 129254.91 32345.025 -538535.11 -506190.09 991140.29 19.268315 1000 2045.5479 -478.98248 16540.824 -523989.31 -507448.49 1036729.6 18.421007 2000 2198.1338 474.60106 17774.673 -523714.72 -505940.05 1033620.2 18.476423 3000 2308.4404 -733.06652 18666.64 -523083.49 -504416.85 1035466.7 18.443474 4000 2418.0803 624.03215 19553.216 -522438.95 -502885.74 1035731.7 18.438755 5000 2510.8809 -136.59659 20303.626 -521656.87 -501353.25 1037729.7 18.403255 6000 2619.5854 -1354.1641 21182.639 -521008.45 -499825.81 1039981.2 18.363411 7000 2703.6097 681.55494 21862.081 -520170.97 -498308.89 1040207.1 18.359424 8000 2797.0384 -399.03356 22617.569 -519428.12 -496810.55 1042725.1 18.31509 9000 2878.7545 -490.69213 23278.347 -518611.6 -495333.26 1044471.8 18.28446 10000 2964.1361 570.89544 23968.764 -517852.83 -493884.07 1045193.4 18.271836 11000 3038.118 -548.91503 24567 -517036.12 -492469.12 1047792 18.226521 12000 3129.8084 -914.07391 25308.432 -516398.11 -491089.67 1049049.6 18.204671 13000 3190.0973 -4.0032563 25795.944 -515549.81 -489753.87 1050369.3 18.181799 14000 3258.2088 112.27033 26346.711 -514811.45 -488464.74 1051891.8 18.155483 15000 3320.8896 359.65848 26853.564 -514079.82 -487226.26 1053119.8 18.134312 16000 3392.8112 -450.42605 27435.14 -513477.19 -486042.05 1054639 18.10819 17000 3467.6332 -6.670722 28040.171 -512954.37 -484914.2 1055898.9 18.086583 18000 3509.449 102.72627 28378.303 -512222.47 -483844.17 1057234.9 18.063728 19000 3572.3139 -935.97746 28886.645 -511720.59 -482833.94 1058476.8 18.042534 20000 3613.0186 77.551617 29215.794 -511104.22 -481888.42 1059627.5 18.02294 21000 3651.6511 126.65654 29528.186 -510534.57 -481006.38 1060513.2 18.007889 22000 3723.557 506.53501 30109.636 -510295.45 -480185.82 1061315.6 17.994273 23000 3738.5975 -164.46072 30231.257 -509665.24 -479433.99 1062745.5 17.970062 24000 3787.5329 -400.01501 30626.961 -509370.99 -478744.03 1063443.5 17.958267 25000 3811.6369 222.05883 30821.872 -508939.21 -478117.34 1063942.8 17.949841 26000 3835.4781 1030.8112 31014.658 -508570.34 -477555.68 1064219.8 17.945169 27000 3886.8842 411.90811 31430.342 -508487.9 -477057.56 1065128.2 17.929864 28000 3904.1685 456.04172 31570.107 -508184.24 -476614.13 1065424.6 17.924875 29000 3897.9709 15.84198 31519.991 -507747.72 -476227.73 1066562.2 17.905757 30000 3938.7304 690.14137 31849.583 -507740.34 -475890.76 1066210.3 17.911667 31000 3948.0788 -741.39729 31925.176 -507539.95 -475614.77 1067412.2 17.891499 32000 3952.157 957.17445 31958.154 -507325.62 -475367.47 1067033.6 17.897847 33000 3988.9698 -575.84936 32255.832 -507425.73 -475169.9 1067680.5 17.887002 34000 3984.6426 179.03067 32220.841 -507234.67 -475013.83 1067367.6 17.892246 35000 3995.6446 -317.95529 32309.806 -507208.28 -474898.47 1067748.9 17.885857 36000 3986.7407 1252.2221 32237.806 -507057.03 -474819.22 1067251 17.894201 37000 3989.5822 -6.3591735 32260.784 -507052.81 -474792.02 1067783.3 17.88528 38000 4004.4251 554.67846 32380.807 -507169.48 -474788.68 1067568.1 17.888885 39000 4001.478 -1205.6508 32356.976 -507145.1 -474788.12 1068159.7 17.878977 40000 4004.8013 763.48527 32383.849 -507160.18 -474776.33 1067420.8 17.891355 41000 3998.7069 400.70208 32334.568 -507115.98 -474781.41 1067474.3 17.890457 42000 3997.0536 78.158972 32321.199 -507102.48 -474781.28 1067964.4 17.882247 43000 4004.0913 -104.11572 32378.108 -507151.89 -474773.79 1067702.1 17.88664 44000 4008.349 119.59856 32412.536 -507184.36 -474771.82 1067587.6 17.888559 45000 4000.4217 216.81697 32348.435 -507130.94 -474782.51 1067739.9 17.886007 46000 3998.0447 -390.9334 32329.214 -507122.95 -474793.74 1067900.9 17.88331 47000 4014.1194 -147.16559 32459.198 -507258.6 -474799.4 1067647.4 17.887557 48000 3994.6958 -1219.7349 32302.134 -507132.34 -474830.21 1068192.5 17.878429 49000 4021.962 25.804584 32522.615 -507371.72 -474849.1 1067184.4 17.895318 50000 3981.2068 800.64064 32193.058 -507069.23 -474876.17 1067520.9 17.889676 51000 3992.9076 -982.89897 32287.673 -507190.9 -474903.23 1068025.6 17.881222 52000 3991.4629 681.93576 32275.991 -507172.75 -474896.76 1067244 17.894317 53000 4012.6757 445.78858 32447.524 -507352.55 -474905.02 1067304.8 17.893298 54000 4014.2222 -584.2823 32460.029 -507373.54 -474913.52 1067579.4 17.888697 55000 3989.6337 527.54639 32261.2 -507187.14 -474925.94 1067449.6 17.890872 56000 3994.472 -9.4487103 32300.324 -507232.79 -474932.47 1067570.9 17.888838 57000 3999.1238 -266.61128 32337.94 -507275.34 -474937.4 1067490.2 17.890191 58000 4005.2125 -726.35448 32387.174 -507336.25 -474949.07 1067727 17.886223 59000 3998.3606 52.688425 32331.768 -507307.26 -474975.49 1067372.4 17.892165 60000 4000.3762 805.14733 32348.067 -507348.24 -475000.17 1066955.9 17.899149 61000 3990.6993 -553.41144 32269.816 -507278.76 -475008.94 1067510.4 17.889852 62000 4002.4874 -845.92122 32365.139 -507384.81 -475019.67 1067685.8 17.886914 63000 3990.8274 532.99422 32270.852 -507304.55 -475033.7 1067088.4 17.896927 64000 3992.5248 -393.90464 32284.578 -507327.36 -475042.79 1067123.4 17.896341 65000 4010.8754 245.18803 32432.966 -507480.9 -475047.93 1067011.7 17.898213 66000 4002.8662 249.66387 32368.202 -507431.21 -475063.01 1066868.9 17.900609 67000 3993.462 -78.230058 32292.156 -507370.97 -475078.81 1067299.4 17.89339 68000 3998.6774 353.76017 32334.33 -507409.29 -475074.96 1067192.3 17.895184 69000 4003.1748 503.18205 32370.697 -507436.86 -475066.16 1066819.4 17.90144 70000 4004.5858 17.213508 32382.106 -507455.73 -475073.63 1066931.6 17.899557 71000 4015.3916 -1062.8504 32469.485 -507553.99 -475084.51 1067405.5 17.891611 72000 3995.4222 -421.63663 32308.008 -507390.69 -475082.69 1067468.2 17.89056 73000 4002.3126 -57.799689 32363.725 -507433.34 -475069.62 1067613.6 17.888123 74000 3984.9626 -423.65247 32223.428 -507289.59 -475066.16 1067570.6 17.888843 75000 4012.1044 -567.73485 32442.904 -507521.97 -475079.07 1067303.3 17.893323 76000 4009.4866 -135.52524 32421.736 -507517.91 -475096.17 1067114 17.896498 77000 4002.6727 -678.62148 32366.637 -507477.98 -475111.35 1067541.4 17.889333 78000 3999.6954 651.48593 32342.561 -507454.89 -475112.32 1066778.2 17.902132 79000 3979.5238 -683.34208 32179.449 -507299.31 -475119.86 1067457 17.890747 80000 4001.2464 250.32397 32355.103 -507474.37 -475119.27 1066859.8 17.900762 81000 3998.7296 453.92375 32334.752 -507458.12 -475123.37 1066840.1 17.901092 82000 3983.6094 -1010.3201 32212.486 -507345.74 -475133.26 1067531 17.889508 83000 4001.1815 -1118.2829 32354.578 -507498.08 -475143.5 1067285.2 17.893627 84000 3983.8428 541.76462 32214.374 -507370.42 -475156.05 1066768.3 17.902297 85000 4010.6671 -2.6020574 32431.281 -507612.68 -475181.39 1067013.7 17.898179 86000 3999.6486 -467.58622 32342.183 -507543.95 -475201.76 1066981.4 17.898722 87000 3989.9738 -528.94942 32263.95 -507475.04 -475211.09 1067209.4 17.894898 88000 4007.7137 -87.213462 32407.4 -507604.12 -475196.72 1066739.1 17.902788 89000 3994.8922 -814.46564 32303.722 -507507.73 -475204.01 1067059.8 17.897406 90000 4002.4596 157.98014 32364.913 -507563.33 -475198.42 1066804.3 17.901694 Loop time of 82.4418 on 280 procs for 90000 steps with 62559 atoms Performance: 94.321 ns/day, 0.254 hours/ns, 1091.679 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.432 | 64.376 | 68.098 | 18.7 | 78.09 Neigh | 0.91299 | 0.9992 | 1.0786 | 3.0 | 1.21 Comm | 7.6956 | 10.877 | 14.503 | 36.0 | 13.19 Output | 0.00395 | 0.0040524 | 0.0053002 | 0.1 | 0.00 Modify | 4.1173 | 5.5269 | 7.4831 | 32.4 | 6.70 Other | | 0.6582 | | | 0.80 Nlocal: 223.425 ave 243 max 203 min Histogram: 2 9 24 45 54 43 51 32 15 5 Nghost: 2102.93 ave 2169 max 2036 min Histogram: 10 20 22 42 36 54 37 35 21 3 Neighs: 19927 ave 22231 max 17374 min Histogram: 1 7 13 46 56 64 47 33 9 4 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5579556 Ave neighs/atom = 89.1887 Neighbor list builds = 1714 Dangerous builds = 0 #compute myRDFW_W all rdf 50 1 1 #fix 101 W ave/time 100 1 100 c_myRDFW_W[*] file tmp1_W.rdf mode vector compute myRDFall_1 all rdf 50 fix 116 all ave/time 100 1 100 c_myRDFall_1[*] file tmp1_all.rdf mode vector #compute msd1_W W msd com no compute msd1_all all msd com no #compute vacf1_W W vacf compute vacf1_all all vacf #fix 4 W vector 1 c_vacf1_W[4] #variable vacf_W equal dt*trap(f_4) fix 5 all vector 1 c_vacf1_all[4] variable vacf_all equal dt*trap(f_5) thermo_style custom step temp v_vacf_all c_msd1_all[4] thermo 5 run 5000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.15537 ghost atom cutoff = 9.15537 binsize = 4.57768, bins = 23 23 23 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 5.291 | 5.298 | 5.301 Mbytes Step Temp v_vacf_all c_msd1_all[4] 90000 4002.4596 0 2.2062545e-32 90005 3997.9611 0.27048394 0.0013550709 90010 3993.2292 0.53516934 0.0053887802 90015 3989.367 0.7886066 0.012012502 90020 3987.3275 1.0257493 0.021086283 90025 3987.5771 1.2421157 0.032424806 90030 3989.9734 1.4339126 0.045804077 90035 3993.8533 1.5981184 0.060968321 90040 3998.3072 1.7325276 0.077636857 90045 4002.5228 1.8357631 0.095511035 90050 4005.9811 1.9072617 0.11428142 90055 4008.4452 1.9472391 0.13363516 90060 4009.8235 1.9566379 0.15326335 90065 4010.0371 1.9370627 0.17286794 90070 4009.0292 1.890701 0.19216777 90075 4006.9195 1.8202317 0.21090395 90080 4004.1314 1.728726 0.22884454 90085 4001.2992 1.6195425 0.245789 90090 3998.9303 1.4962229 0.26157165 90095 3997.1297 1.3623919 0.27606381 90100 3995.6865 1.2216621 0.28917382 90105 3994.4109 1.0775467 0.30084581 90110 3993.3232 0.93337672 0.31105807 90115 3992.5063 0.79222769 0.31982138 90120 3991.9256 0.65685744 0.32717686 90125 3991.4907 0.52965755 0.33319271 90130 3991.2127 0.41261863 0.33796005 90135 3991.2349 0.30730806 0.34158855 90140 3991.7538 0.21485865 0.34420199 90145 3992.9392 0.13596739 0.34593403 90150 3994.9012 0.070904179 0.34692402 90155 3997.6292 0.019530947 0.34731309 90160 4000.8708 -0.018668894 0.3472403 90165 4004.0568 -0.044550549 0.34683889 90170 4006.4352 -0.059258258 0.34623224 90175 4007.385 -0.064168009 0.34553017 90180 4006.6968 -0.060825555 0.34482589 90185 4004.6355 -0.050883363 0.34419427 90190 4001.8021 -0.036040017 0.3436916 90195 3998.9313 -0.017983691 0.34335634 90200 3996.6742 0.0016608895 0.34321061 90205 3995.4322 0.021382487 0.34326187 90210 3995.3121 0.039828387 0.34350449 90215 3996.1665 0.055841043 0.34392121 90220 3997.6921 0.068484579 0.34448475 90225 3999.5321 0.077061773 0.34515954 90230 4001.396 0.081122164 0.34590394 90235 4003.1709 0.080460828 0.34667277 90240 4004.8931 0.075107875 0.34742015 90245 4006.6272 0.065310077 0.3481023 90250 4008.3811 0.051506571 0.34867978 90255 4010.0573 0.034299696 0.34911908 90260 4011.4224 0.014421907 0.34939346 90265 4012.1315 -0.007299931 0.34948323 90270 4011.8597 -0.029981632 0.3493756 90275 4010.4984 -0.052718747 0.34906434 90280 4008.2839 -0.074622534 0.3485495 90285 4005.7754 -0.094854454 0.34783755 90290 4003.6996 -0.11265835 0.34694188 90295 4002.7308 -0.12738879 0.34588321 90300 4003.2389 -0.13853381 0.34468981 90305 4005.0721 -0.14573029 0.34339686 90310 4007.562 -0.14877143 0.34204477 90315 4009.8588 -0.14760704 0.34067658 90320 4011.4161 -0.14233839 0.33933499 90325 4012.221 -0.13320914 0.33806013 90330 4012.5789 -0.12059274 0.33688829 90335 4012.7555 -0.10497621 0.33585139 90340 4012.8058 -0.086939683 0.33497635 90345 4012.5917 -0.067131525 0.33428433 90350 4011.9172 -0.046240534 0.33378974 90355 4010.6994 -0.024967513 0.33349973 90360 4009.0036 -0.0039988263 0.33341404 90365 4006.8839 0.016016647 0.33352557 90370 4004.2824 0.034487296 0.33382087 90375 4001.229 0.050896069 0.33428062 90380 3998.1059 0.064815139 0.33488028 90385 3995.5483 0.075917117 0.33559155 90390 3994.0595 0.083982536 0.3363843 90395 3993.7839 0.088903976 0.33722849 90400 3994.5415 0.09068698 0.33809559 90405 3995.9061 0.089447923 0.3389594 90410 3997.278 0.085408457 0.33979631 90415 3998.0934 0.078886018 0.34058504 90420 3998.0661 0.07028048 0.34130623 90425 3997.2303 0.060057338 0.34194253 90430 3995.7933 0.048728202 0.34247905 90435 3994.0644 0.036829706 0.3429042 90440 3992.5502 0.024902228 0.34321053 90445 3991.961 0.01346994 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4008.9721 0.08304282 0.35269834 90580 4009.2991 0.072355659 0.35332243 90585 4009.1489 0.060073857 0.35384921 90590 4009.1752 0.04655201 0.35426561 90595 4010.005 0.032183948 0.35456227 90600 4011.9225 0.017387813 0.35473486 90605 4014.6452 0.002590158 0.35478478 90610 4017.3585 -0.011789048 0.35471859 90615 4019.0592 -0.025350208 0.35454642 90620 4019.0187 -0.037726898 0.35428006 90625 4017.1517 -0.048597384 0.35393133 90630 4014.1148 -0.057693983 0.3535116 90635 4010.9635 -0.064809497 0.35303249 90640 4008.5177 -0.069800658 0.35250714 90645 4006.9451 -0.072588784 0.35195114 90650 4005.8627 -0.073158413 0.35138219 90655 4004.7187 -0.071555158 0.35081873 90660 4003.0569 -0.067883344 0.35027844 90665 4000.6397 -0.062302683 0.34977694 90670 3997.5478 -0.055022989 0.34932687 90675 3994.1823 -0.046296856 0.34893756 90680 3991.0979 -0.036411219 0.34861523 90685 3988.786 -0.02567844 0.34836366 90690 3987.561 -0.014426624 0.3481849 90695 3987.5413 -0.0029886615 0.34807975 90700 3988.5975 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4009.1658 0.00238904 0.39669214 94215 4007.69 0.0031015157 0.39661971 94220 4005.7207 0.0038206356 0.39655118 94225 4003.6961 0.004539718 0.39648424 94230 4002.0513 0.0052533593 0.39641693 94235 4001.0621 0.0059572477 0.39634812 94240 4000.7634 0.0066475039 0.39627775 94245 4001.0216 0.0073193838 0.39620707 94250 4001.6647 0.0079656693 0.39613852 94255 4002.5115 0.0085754719 0.39607553 94260 4003.2681 0.0091342807 0.39602215 94265 4003.5315 0.0096255756 0.39598219 94270 4003.0129 0.010033138 0.39595825 94275 4001.7268 0.010342573 0.3959511 94280 3999.955 0.010541289 0.39595968 94285 3998.0329 0.010617527 0.39598166 94290 3996.1962 0.010559631 0.39601422 94295 3994.632 0.010356642 0.39605455 94300 3993.5711 0.010000386 0.39610007 94305 3993.3184 0.0094883285 0.39614863 94310 3994.1789 0.0088263355 0.39619898 94315 3996.2763 0.0080303285 0.39625123 94320 3999.4091 0.0071258987 0.39630728 94325 4003.0814 0.0061462006 0.39637052 94330 4006.7143 0.0051293344 0.39644492 94335 4009.8626 0.0041159057 0.39653401 94340 4012.3212 0.0031462693 0.39664007 94345 4014.0766 0.0022574585 0.39676405 94350 4015.1417 0.0014804683 0.39690573 94355 4015.4112 0.00083878401 0.39706399 94360 4014.7194 0.00034835371 0.39723678 94365 4013.0315 1.8104503e-05 0.39742097 94370 4010.4711 -0.00014975298 0.39761239 94375 4007.2033 -0.00015906588 0.39780624 94380 4003.4225 -1.846094e-05 0.39799736 94385 3999.4822 0.00025984458 0.39818044 94390 3995.9552 0.00066067556 0.39835038 94395 3993.4583 0.001166264 0.39850295 94400 3992.3977 0.0017569588 0.39863552 94405 3992.8693 0.0024125918 0.39874746 94410 3994.6753 0.0031139775 0.39884021 94415 3997.3734 0.0038437216 0.39891695 94420 4000.4214 0.0045860233 0.39898203 94425 4003.409 0.0053258802 0.39904033 94430 4006.1695 0.0060480993 0.39909667 94435 4008.6047 0.0067365298 0.3991557 94440 4010.4321 0.0073742123 0.39922169 94445 4011.1614 0.0079447101 0.39929804 94450 4010.3181 0.0084340637 0.39938655 94455 4007.6575 0.0088328847 0.39948664 94460 4003.2168 0.0091382442 0.39959491 94465 3997.3233 0.0093546437 0.39970518 94470 3990.6757 0.0094935261 0.3998089 94475 3984.3615 0.0095715623 0.39989627 94480 3979.5631 0.0096083163 0.39995801 94485 3977.0807 0.0096237274 0.39998732 94490 3977.0691 0.0096356253 0.39998111 94495 3979.1523 0.0096578363 0.39994027 94500 3982.7407 0.0096992726 0.39986907 94505 3987.2885 0.0097640165 0.39977429 94510 3992.3463 0.0098521759 0.39966427 94515 3997.4983 0.0099611153 0.39954815 94520 4002.3342 0.010086685 0.39943497 94525 4006.4363 0.010224117 0.39933292 94530 4009.3105 0.010368402 0.39924859 94535 4010.4594 0.010514238 0.39918619 94540 4009.7264 0.010656132 0.3991469 94545 4007.5281 0.010789252 0.3991288 94550 4004.703 0.010911187 0.39912766 94555 4002.1257 0.011023775 0.39913829 94560 4000.3768 0.011133314 0.39915585 94565 3999.6473 0.011248446 0.39917669 94570 3999.8553 0.011376765 0.39919881 94575 4000.8148 0.011522192 0.39922202 94580 4002.3451 0.011684663 0.39924812 94585 4004.2976 0.011862012 0.39928085 94590 4006.5164 0.012052433 0.39932545 94595 4008.7805 0.012255719 0.39938798 94600 4010.7573 0.012472481 0.39947428 94605 4012.0141 0.012701832 0.39958894 94610 4012.1253 0.012938737 0.39973436 94615 4010.8188 0.013172148 0.39991021 94620 4008.052 0.013384882 0.40011328 94625 4003.9515 0.013556058 0.40033794 94630 3998.7437 0.013665662 0.40057659 94635 3992.861 0.013699525 0.40082021 94640 3987.0693 0.013652619 0.40105894 94645 3982.3586 0.013529367 0.40128312 94650 3979.5983 0.013341393 0.40148477 94655 3979.1605 0.013104059 0.40165885 94660 3980.7797 0.01283265 0.40180389 94665 3983.6897 0.012539059 0.40192153 94670 3986.884 0.012230134 0.40201534 94675 3989.3977 0.011908257 0.40208908 94680 3990.5979 0.011573665 0.402145 94685 3990.3707 0.011227293 0.40218281 94690 3989.1427 0.010872766 0.40219975 94695 3987.7722 0.010517156 0.40219162 94700 3987.2167 0.010170943 0.40215463 94705 3988.0621 0.0098479924 0.40208734 94710 3990.2478 0.009565697 0.40199172 94715 3993.2066 0.0093445851 0.40187294 94720 3996.3185 0.0092066265 0.40173806 94725 3999.2386 0.0091726069 0.40159452 94730 4001.8765 0.0092596919 0.40144927 94735 4004.206 0.0094799199 0.40130834 94740 4006.1569 0.0098395246 0.40117665 94745 4007.653 0.010338694 0.40105791 94750 4008.7357 0.010971833 0.40095449 94755 4009.6147 0.011728324 0.40086781 94760 4010.5097 0.012593343 0.40079893 94765 4011.3951 0.013548243 0.40074925 94770 4011.9045 0.014570558 0.4007207 94775 4011.5088 0.015634146 0.40071502 94780 4009.8183 0.016709966 0.40073275 94785 4006.7774 0.017767695 0.40077228 94790 4002.6709 0.018777646 0.40082952 94795 3998.0971 0.019712176 0.40089822 94800 3993.9376 0.020546401 0.40097075 94805 3991.16 0.021258643 0.40103969 94810 3990.446 0.02183082 0.40109958 94815 3991.9075 0.022249111 0.40114829 94820 3995.0925 0.02250495 0.40118741 94825 3999.1755 0.022595649 0.40122156 94830 4003.1803 0.022524191 0.40125695 94835 4006.2694 0.022298475 0.40129969 94840 4008.0786 0.021930333 0.4013543 94845 4008.7852 0.021434293 0.40142307 94850 4008.7757 0.020826286 0.40150644 94855 4008.32 0.020122474 0.40160367 94860 4007.5238 0.019338366 0.40171338 94865 4006.3706 0.018488625 0.40183351 94870 4004.7405 0.017587921 0.40196126 94875 4002.5399 0.01665227 0.40209274 94880 3999.8968 0.015699595 0.40222276 94885 3997.1798 0.014748579 0.40234509 94890 3994.7547 0.013815882 0.40245331 94895 3992.7406 0.012913398 0.40254173 94900 3991.0115 0.012047438 0.402606 94905 3989.3899 0.011220575 0.402643 94910 3987.8194 0.010435268 0.40265054 94915 3986.381 0.0096975816 0.40262701 94920 3985.2536 0.0090194558 0.40257115 94925 3984.7395 0.0084186906 0.40248202 94930 3985.2409 0.0079167819 0.40235933 94935 3987.0556 0.0075355491 0.40220411 94940 3990.1414 0.0072939589 0.40201942 94945 3994.0671 0.0072058021 0.4018104 94950 3998.1195 0.0072778501 0.40158384 94955 4001.421 0.0075083742 0.40134716 94960 4003.1623 0.0078866081 0.40110714 94965 4002.9609 0.0083938601 0.40086853 94970 4001.0992 0.0090057955 0.4006332 94975 3998.4343 0.0096947033 0.4004004 94980 3996.0238 0.010431444 0.40016807 94985 3994.6623 0.011187627 0.39993432 94990 3994.5618 0.011938211 0.39969858 94995 3995.3805 0.01266389 0.39946191 95000 3996.5622 0.013352529 0.39922655 Loop time of 4.6588 on 280 procs for 5000 steps with 62559 atoms Performance: 92.728 ns/day, 0.259 hours/ns, 1073.237 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3354 | 3.5359 | 3.7547 | 4.4 | 75.90 Neigh | 0.05087 | 0.056308 | 0.061326 | 0.8 | 1.21 Comm | 0.4054 | 0.59268 | 0.83553 | 9.6 | 12.72 Output | 0.030231 | 0.031217 | 0.037948 | 0.3 | 0.67 Modify | 0.31834 | 0.40375 | 0.51411 | 5.9 | 8.67 Other | | 0.03896 | | | 0.84 Nlocal: 223.425 ave 243 max 202 min Histogram: 4 10 23 39 51 51 50 30 16 6 Nghost: 2104.25 ave 2170 max 2028 min Histogram: 3 8 23 40 47 44 60 28 20 7 Neighs: 19923.1 ave 22055 max 17369 min Histogram: 2 7 12 40 53 56 51 33 19 7 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5578463 Ave neighs/atom = 89.1712 Neighbor list builds = 97 Dangerous builds = 0 unfix 1 fix 10 all npt temp 4000 3300 1 iso 0 0 1 drag 1 #fix 10 all npt temp 4000.0 3300.0 0.1 thermo 10000 thermo_style custom step temp press ke pe etotal vol density run 2000000 Per MPI rank memory allocation (min/avg/max) = 5.291 | 5.298 | 5.301 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 95000 3996.5622 501.24224 32317.226 -507559.76 -475242.53 1066887.3 17.900301 100000 4006.7792 602.14321 32399.843 -507650.28 -475250.44 1066087.1 17.913737 110000 4006.0646 331.21097 32394.065 -507759.43 -475365.37 1066362.4 17.909112 120000 3994.7251 748.32627 32302.37 -507780.94 -475478.57 1066164.4 17.912438 130000 3998.1532 -499.53036 32330.091 -507940.82 -475610.73 1066177 17.912227 140000 3977.0648 -453.45535 32159.564 -507856.19 -475696.63 1066371.9 17.908953 150000 3989.733 -322.12456 32262.003 -508054.39 -475792.39 1066173.4 17.912286 160000 3979.0917 -37.615413 32175.955 -508091.29 -475915.34 1065719.7 17.919912 170000 3980.6606 -615.45793 32188.641 -508265.57 -476076.93 1065599.9 17.921927 180000 3979.9081 607.13855 32182.557 -508403.41 -476220.85 1065115.5 17.930077 190000 3970.6736 684.77821 32107.884 -508502.05 -476394.17 1064469.2 17.940965 200000 3961.5639 -290.66876 32034.22 -508578.29 -476544.07 1064813 17.935171 210000 3944.6108 421.24659 31897.134 -508521.38 -476624.24 1064496.8 17.940498 220000 3944.1345 898.32072 31893.282 -508618.1 -476724.82 1064143.1 17.946461 230000 3951.3012 -836.96438 31951.234 -508754.93 -476803.7 1064400.3 17.942125 240000 3943.3833 445.67673 31887.208 -508727.87 -476840.66 1064099.2 17.947202 250000 3936.1106 85.31596 31828.398 -508731.16 -476902.76 1064084.6 17.947448 260000 3928.0291 374.93973 31763.049 -508749.55 -476986.5 1064052.5 17.947989 270000 3941.0218 -673.21163 31868.112 -508927.33 -477059.21 1064222.6 17.945121 280000 3938.1144 -303.94429 31844.602 -508974.42 -477129.81 1063880.8 17.950886 290000 3939.7607 -144.38071 31857.914 -509060.96 -477203.05 1063826.7 17.951799 300000 3938.7998 -186.89928 31850.144 -509129.46 -477279.32 1063861.5 17.951213 310000 3924.8316 406.36072 31737.193 -509101.5 -477364.3 1063418.3 17.958693 320000 3925.2163 -248.12389 31740.304 -509151.43 -477411.13 1063706.5 17.953828 330000 3905.4645 417.96111 31580.586 -509102.49 -477521.9 1063491.2 17.957463 340000 3915.3521 -848.85253 31660.54 -509269.31 -477608.77 1063765.9 17.952825 350000 3918.0203 -441.06747 31682.116 -509386.18 -477704.06 1063423.8 17.9586 360000 3915.3437 -997.86229 31660.472 -509440.88 -477780.41 1063557.5 17.956342 370000 3901.7824 -1959.8339 31550.812 -509381.77 -477830.95 1063830.6 17.951734 380000 3895.9674 404.43138 31503.791 -509437.08 -477933.29 1062966.6 17.966324 390000 3892.4656 1188.5137 31475.474 -509495.06 -478019.59 1062566.1 17.973096 400000 3896.9884 683.17512 31512.047 -509591.72 -478079.67 1062321.4 17.977237 410000 3867.947 506.9169 31277.21 -509394 -478116.79 1062779.7 17.969485 420000 3878.5707 -613.34718 31363.116 -509535.75 -478172.63 1063176.3 17.962781 430000 3873.8149 -71.267046 31324.66 -509593.02 -478268.36 1062881.7 17.96776 440000 3883.5082 -305.77396 31403.042 -509770.51 -478367.46 1062589.7 17.972698 450000 3875.0731 804.13601 31334.834 -509763.64 -478428.81 1062085.5 17.98123 460000 3858.8611 -752.81072 31203.739 -509699.42 -478495.68 1062648 17.971711 470000 3865.0517 -43.753313 31253.798 -509820.47 -478566.67 1062147.8 17.980175 480000 3867.5975 392.99352 31274.384 -509892.38 -478618 1061687.1 17.987978 490000 3857.6906 1217.8603 31194.275 -509889.56 -478695.29 1061518.7 17.990831 500000 3855.2971 821.69276 31174.92 -509919 -478744.08 1061569.7 17.989967 510000 3839.0618 1233.2567 31043.637 -509861.98 -478818.34 1061526 17.990708 520000 3849.6775 13.88857 31129.478 -510007.94 -478878.46 1061842.8 17.98534 530000 3850.0257 -1213.5083 31132.294 -510095.69 -478963.4 1062059 17.981679 540000 3839.4428 434.68634 31046.718 -510099.46 -479052.74 1061503.2 17.991093 550000 3860.6069 -374.66302 31217.857 -510324.99 -479107.13 1061502.1 17.991112 560000 3842.3333 -1510.9879 31070.091 -510240.86 -479170.77 1061986.9 17.9829 570000 3819.0069 1144.8349 30881.468 -510125.63 -479244.16 1060686.7 18.004942 580000 3828.4823 -468.57363 30958.089 -510289.41 -479331.32 1061265.2 17.995128 590000 3833.221 627.91474 30996.407 -510359.37 -479362.96 1061009.4 17.999466 600000 3829.8369 -471.74907 30969.042 -510415.35 -479446.31 1061576.1 17.989858 610000 3811.0805 -347.1266 30817.373 -510352.49 -479535.11 1061251.7 17.995358 620000 3816.4292 -1212.0659 30860.624 -510446.95 -479586.33 1061158.1 17.996944 630000 3818.7671 396.45324 30879.529 -510539.1 -479659.57 1060567.9 18.006959 640000 3812.9082 -35.275895 30832.152 -510549.72 -479717.57 1060698.9 18.004736 650000 3824.1645 912.73926 30923.174 -510716.84 -479793.66 1060180.9 18.013533 660000 3806.1236 -936.36388 30777.291 -510634.89 -479857.6 1060933.3 18.000757 670000 3794.0249 186.52592 30679.458 -510627.66 -479948.21 1060233.3 18.012643 680000 3782.0511 396.38987 30582.634 -510597.01 -480014.38 1060481.2 18.008432 690000 3787.585 329.41713 30627.383 -510685.23 -480057.84 1060094.8 18.014995 700000 3798.8349 288.79596 30718.352 -510871.86 -480153.51 1059927 18.017847 710000 3794.5836 -1134.8543 30683.975 -510917.05 -480233.07 1060331.2 18.010979 720000 3789.0803 18.634874 30639.474 -510946.12 -480306.65 1059952.5 18.017414 730000 3787.0571 -128.83947 30623.114 -510991.89 -480368.77 1059836.4 18.019388 740000 3779.3615 -631.85324 30560.885 -511008.97 -480448.09 1059848.4 18.019185 750000 3789.1238 -121.25276 30639.826 -511108.39 -480468.57 1059523.2 18.024715 760000 3758.8294 386.96409 30394.858 -510946.48 -480551.62 1059607.7 18.023277 770000 3766.7891 -933.49138 30459.222 -511085.7 -480626.48 1059933.5 18.017737 780000 3766.7785 902.03183 30459.136 -511153.22 -480694.09 1059018.2 18.033309 790000 3773.617 841.44393 30514.434 -511276.72 -480762.28 1058881.9 18.035631 800000 3778.2609 -403.73922 30551.985 -511397.74 -480845.76 1059061.7 18.032569 810000 3738.0106 549.98352 30226.511 -511160.41 -480933.9 1058937.9 18.034677 820000 3739.0658 534.24852 30235.044 -511236.53 -481001.48 1059011.5 18.033424 830000 3749.8471 -355.11736 30322.224 -511388.07 -481065.85 1059080.5 18.032249 840000 3739.5551 216.49806 30239.001 -511385.79 -481146.79 1058901.7 18.035293 850000 3744.0576 -494.4767 30275.409 -511479.51 -481204.1 1058952 18.034438 860000 3732.7557 162.39965 30184.019 -511464.01 -481279.99 1058691.2 18.03888 870000 3723.7028 506.22372 30110.815 -511462.67 -481351.85 1058346.9 18.044747 880000 3729.7669 744.29017 30159.851 -511583.7 -481423.85 1058191.7 18.047395 890000 3726.4327 -990.71167 30132.889 -511613.83 -481480.94 1058915.9 18.035051 900000 3716.5613 -387.37805 30053.067 -511614.09 -481561.02 1058473.2 18.042594 910000 3724.8471 -157.73157 30120.067 -511770 -481649.94 1058260.5 18.046221 920000 3710.0575 -285.15471 30000.475 -511708.49 -481708.02 1058255 18.046315 930000 3718.8951 -142.03134 30071.939 -511854.49 -481782.55 1058015.2 18.050405 940000 3698.5708 171.59047 29907.591 -511749.43 -481841.84 1057962.5 18.051305 950000 3719.2933 141.44784 30075.158 -511996.16 -481921 1057747.6 18.054972 960000 3704.0362 228.03664 29951.786 -511937.39 -481985.61 1057546.8 18.0584 970000 3688.5132 190.49209 29826.263 -511865.18 -482038.92 1057668 18.056331 980000 3679.351 -510.84914 29752.175 -511914.12 -482161.94 1057775.4 18.054497 990000 3709.2672 -885.89142 29994.085 -512188.56 -482194.47 1057834.5 18.053489 1000000 3687.7509 -244.93543 29820.098 -512116.9 -482296.81 1057463.1 18.05983 1010000 3678.2249 -136.7364 29743.069 -512102.04 -482358.97 1057407 18.060787 1020000 3680.764 -790.01309 29763.601 -512179.04 -482415.44 1057587.6 18.057703 1030000 3661.0407 -442.53769 29604.113 -512099.71 -482495.6 1057350.1 18.061759 1040000 3653.5786 397.76915 29543.773 -512095.17 -482551.39 1056766 18.071742 1050000 3672.3253 558.18335 29695.363 -512312.73 -482617.36 1056517.7 18.07599 1060000 3650.6283 172.48801 29519.916 -512227.83 -482707.91 1056758.1 18.071879 1070000 3652.4831 -222.3331 29534.914 -512310.06 -482775.15 1056762.9 18.071796 1080000 3667.3051 -1165.3488 29654.769 -512466.79 -482812.02 1056814.1 18.07092 1090000 3662.2997 324.49703 29614.294 -512524.86 -482910.56 1056236.7 18.080798 1100000 3637.3615 -1146.8598 29412.637 -512363.92 -482951.28 1057072.6 18.066502 1110000 3641.1187 341.11304 29443.018 -512483.02 -483040.01 1056278.3 18.080087 1120000 3650.5188 -1139.3508 29519.03 -512615.79 -483096.76 1056485.2 18.076546 1130000 3635.3211 201.31964 29396.137 -512582.45 -483186.32 1056035.4 18.084246 1140000 3636.1483 1464.6281 29402.827 -512641.39 -483238.56 1055449.2 18.094289 1150000 3642.9793 615.54965 29458.064 -512757.59 -483299.53 1055596.7 18.09176 1160000 3632.6172 -734.509 29374.273 -512752.78 -483378.51 1056055.6 18.0839 1170000 3622.8855 135.47993 29295.58 -512744.16 -483448.58 1055580.1 18.092045 1180000 3627.1779 436.87296 29330.289 -512861.5 -483531.21 1055505.2 18.093329 1190000 3631.483 118.36076 29365.101 -512954.57 -483589.47 1055630.7 18.091178 1200000 3599.4819 84.737501 29106.333 -512758.83 -483652.49 1055619.7 18.091368 1210000 3597.471 305.07737 29090.072 -512803.79 -483713.71 1055516.9 18.093129 1220000 3613.3485 353.97045 29218.461 -513005.39 -483786.93 1055368.9 18.095666 1230000 3611.0872 695.11109 29200.176 -513050.28 -483850.11 1054746.7 18.106341 1240000 3590.1385 126.1231 29030.78 -512920.68 -483889.9 1055283.8 18.097126 1250000 3601.3964 -414.1365 29121.814 -513103.06 -483981.24 1055348.6 18.096015 1260000 3592.8874 -1177.0368 29053.008 -513103.34 -484050.34 1055636.5 18.091078 1270000 3592.5017 -124.02191 29049.889 -513180.85 -484130.96 1055078.4 18.100648 1280000 3576.4149 -453.27648 28919.807 -513097.39 -484177.58 1055407.2 18.095009 1290000 3586.8828 -195.24733 29004.453 -513243.03 -484238.58 1054912.8 18.10349 1300000 3567.8985 803.33473 28850.941 -513147.22 -484296.28 1054691.1 18.107296 1310000 3588.7287 40.364238 29019.379 -513412.66 -484393.28 1054468.1 18.111125 1320000 3577.8329 641.20957 28931.273 -513398.23 -484466.96 1054355.4 18.113061 1330000 3573.4478 -725.07947 28895.815 -513459.37 -484563.55 1054510.6 18.110395 1340000 3563.0729 -322.90215 28811.92 -513430.67 -484618.74 1054661.2 18.107808 1350000 3556.1107 -606.44694 28755.622 -513443.48 -484687.86 1054551.4 18.109694 1360000 3563.6841 809.1881 28816.862 -513584.72 -484767.85 1053847.1 18.121798 1370000 3547.6717 693.30279 28687.382 -513502.53 -484815.14 1053705.7 18.124229 1380000 3541.7348 -399.37751 28639.375 -513532.76 -484893.38 1054181.1 18.116055 1390000 3544.9684 186.85693 28665.523 -513613.66 -484948.13 1053957.7 18.119895 1400000 3541.5638 758.0906 28637.992 -513664.52 -485026.53 1053615.6 18.125779 1410000 3526.6512 836.74876 28517.405 -513634.85 -485117.44 1053527 18.127304 1420000 3524.4388 1000.545 28499.515 -513651.4 -485151.89 1053327 18.130745 1430000 3537.5534 750.20516 28605.563 -513817.82 -485212.26 1053395.5 18.129566 1440000 3534.9535 -23.787195 28584.539 -513844.92 -485260.39 1053641.5 18.125332 1450000 3519.9275 -417.71387 28463.036 -513834.08 -485371.04 1053437.7 18.12884 1460000 3526.6469 250.38962 28517.371 -513929.3 -485411.93 1053253.9 18.132003 1470000 3513.9796 115.54371 28414.939 -513906.15 -485491.21 1053222.1 18.132552 1480000 3500.5123 -231.44972 28306.039 -513871.44 -485565.4 1053438.8 18.128821 1490000 3520.0041 258.86624 28463.655 -514112.36 -485648.71 1052791.8 18.139962 1500000 3501.4149 129.33706 28313.337 -514034.29 -485720.96 1052870.7 18.138603 1510000 3497.0428 216.49446 28277.984 -514056.09 -485778.11 1052967.6 18.136933 1520000 3501.7121 59.215709 28315.741 -514148.94 -485833.2 1052673.8 18.141995 1530000 3490.44 -510.43273 28224.592 -514151.2 -485926.61 1053049.5 18.135522 1540000 3492.7295 -813.42717 28243.105 -514219.18 -485976.08 1052922.2 18.137715 1550000 3513.5417 30.169506 28411.398 -514460.34 -486048.95 1052242.4 18.149434 1560000 3489.4094 204.26246 28216.258 -514345.11 -486128.85 1052398.1 18.146748 1570000 3473.2572 -383.99347 28085.647 -514279.83 -486194.18 1052701.7 18.141514 1580000 3480.2076 -141.89503 28141.85 -514401.31 -486259.46 1052478.6 18.14536 1590000 3471.0957 -502.89392 28068.169 -514398.04 -486329.87 1052346.4 18.147639 1600000 3464.7072 231.75943 28016.51 -514394.65 -486378.14 1052345.1 18.147662 1610000 3468.7596 251.25695 28049.279 -514502.21 -486452.93 1052087.4 18.152107 1620000 3463.7957 680.58952 28009.139 -514533.18 -486524.04 1051666.3 18.159375 1630000 3458.1061 -989.06078 27963.132 -514574.38 -486611.25 1052268.8 18.148977 1640000 3467.5272 769.14192 28039.313 -514707.35 -486668.03 1051393.1 18.164095 1650000 3451.7013 -28.406286 27911.341 -514642.37 -486731.03 1051726.6 18.158335 1660000 3448.3394 725.23014 27884.155 -514665.23 -486781.08 1051376.8 18.164376 1670000 3460.3797 -268.55787 27981.517 -514837.86 -486856.34 1051497 18.1623 1680000 3449.8357 -424.36364 27896.255 -514844.56 -486948.3 1051478.3 18.162622 1690000 3450.4807 -331.37087 27901.47 -514898.26 -486996.79 1051431.7 18.163427 1700000 3438.3761 -47.696744 27803.59 -514844.88 -487041.29 1051381.8 18.164289 1710000 3441.2467 -502.25499 27826.802 -514983.32 -487156.52 1051179.9 18.167779 1720000 3428.3665 -48.957456 27722.65 -514930.56 -487207.91 1051113.3 18.168929 1730000 3439.2682 -317.2361 27810.803 -515092.12 -487281.32 1050964.7 18.171499 1740000 3419.2076 -143.67559 27648.589 -514986.49 -487337.9 1051146.5 18.168356 1750000 3422.7563 132.26254 27677.284 -515065.2 -487387.92 1050782.5 18.17465 1760000 3411.7158 551.20389 27588.008 -515064.53 -487476.52 1050596.1 18.177873 1770000 3411.5584 842.07315 27586.735 -515118.2 -487531.47 1050401.7 18.181238 1780000 3425.0389 -1104.1862 27695.742 -515288.55 -487592.81 1050916.8 18.172327 1790000 3395.4801 -295.53024 27456.722 -515140.45 -487683.73 1050607.7 18.177673 1800000 3405.8985 735.31808 27540.968 -515285.5 -487744.53 1050227.3 18.184258 1810000 3395.7312 -1051.63 27458.753 -515270.2 -487811.45 1050787 18.174571 1820000 3391.1539 897.44632 27421.739 -515316.65 -487894.91 1050091.7 18.186605 1830000 3384.9062 938.12522 27371.218 -515320.38 -487949.16 1049843.9 18.190898 1840000 3404.6713 -244.45916 27531.045 -515531.26 -488000.21 1050302.3 18.182959 1850000 3398.825 -313.6387 27483.77 -515542.09 -488058.32 1050351 18.182115 1860000 3388.1652 672.89534 27397.572 -515543.08 -488145.51 1049697.9 18.193427 1870000 3371.2402 681.77428 27260.712 -515487.07 -488226.36 1049743.8 18.192632 1880000 3378.2305 578.0189 27317.237 -515595.79 -488278.56 1049596.2 18.195192 1890000 3370.9732 -72.023298 27258.553 -515605.55 -488347 1049647 18.194311 1900000 3385.6903 78.234725 27377.559 -515791.19 -488413.63 1049337.7 18.199673 1910000 3367.3218 -1072.4318 27229.027 -515721.62 -488492.59 1049918.7 18.189602 1920000 3362.0328 1020.7215 27186.258 -515739.51 -488553.25 1049058.5 18.204518 1930000 3361.7947 -360.4163 27184.333 -515800.91 -488616.58 1049502 18.196824 1940000 3345.4628 190.45691 27052.27 -515747.06 -488694.79 1049213.1 18.201835 1950000 3335.3888 -64.548153 26970.808 -515736.12 -488765.31 1049456.6 18.197612 1960000 3358.6753 -428.95568 27159.109 -515974.6 -488815.49 1049211.1 18.20187 1970000 3351.2483 82.264461 27099.052 -515983.1 -488884.05 1048958.9 18.206246 1980000 3336.0096 -338.50863 26975.828 -515920.97 -488945.14 1049275 18.200761 1990000 3329.1855 393.85438 26920.646 -515959.12 -489038.47 1048849.3 18.208149 2000000 3328.8433 121.26725 26917.879 -516016.3 -489098.42 1048658.6 18.21146 2010000 3326.6842 -342.54591 26900.42 -516089.37 -489188.95 1048975.1 18.205965 2020000 3329.3554 626.0475 26922.021 -516159.58 -489237.56 1048414.4 18.215702 2030000 3316.0456 -438.31326 26814.394 -516115.62 -489301.23 1048826.5 18.208544 2040000 3313.8568 546.94162 26796.695 -516145.53 -489348.84 1048275.6 18.218113 2050000 3321.171 666.17158 26855.839 -516278.87 -489423.03 1048200.4 18.219421 2060000 3307.9045 1205.8641 26748.563 -516228.94 -489480.38 1047822.6 18.22599 2070000 3298.5335 1352.1022 26672.787 -516230.23 -489557.44 1047791.6 18.226529 2080000 3309.503 312.24025 26761.489 -516384.16 -489622.67 1047969.1 18.223442 2090000 3302.1742 -690.80017 26702.226 -516396 -489693.77 1048116.5 18.220878 2095000 3294.0011 672.9045 26636.137 -516380.8 -489744.66 1047768.6 18.226928 Loop time of 2283.23 on 280 procs for 2000000 steps with 62559 atoms Performance: 75.682 ns/day, 0.317 hours/ns, 875.952 timesteps/s 99.9% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1343.1 | 1424.7 | 1494.9 | 72.1 | 62.40 Neigh | 19.822 | 21.619 | 23.323 | 14.8 | 0.95 Comm | 177.78 | 232.67 | 299.86 | 173.3 | 10.19 Output | 0.0092666 | 0.0095337 | 0.030615 | 1.3 | 0.00 Modify | 565.31 | 589.96 | 616.63 | 49.9 | 25.84 Other | | 14.28 | | | 0.63 Nlocal: 223.425 ave 240 max 204 min Histogram: 5 14 21 37 36 52 45 37 26 7 Nghost: 2127.02 ave 2208 max 2046 min Histogram: 4 7 36 49 47 47 46 21 17 6 Neighs: 19970.7 ave 22304 max 17921 min Histogram: 7 11 35 51 46 62 41 18 6 3 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5591784 Ave neighs/atom = 89.3842 Neighbor list builds = 37352 Dangerous builds = 0 unfix 10 fix 11 all npt temp 3300 3300 1 iso 0 0 1 drag 1 #fix 11 all npt temp 3300.0 3300.0 0.1 thermo 1000 thermo_style custom step temp press ke pe etotal vol density run 50000 Per MPI rank memory allocation (min/avg/max) = 5.291 | 5.298 | 5.301 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 2095000 3294.0011 672.9045 26636.137 -516380.8 -489744.66 1047768.6 18.226928 2096000 3298.6219 -291.55747 26673.502 -516424.48 -489750.97 1048235.3 18.218813 2097000 3297.7289 126.54526 26666.281 -516418.66 -489752.38 1048039 18.222226 2098000 3291.6632 -385.21001 26617.231 -516366.64 -489749.41 1048119.8 18.220821 2099000 3297.132 210.12428 26661.454 -516413.44 -489751.98 1047950.2 18.22377 2100000 3307.5179 881.10714 26745.437 -516504.93 -489759.49 1047473.5 18.232064 2101000 3291.1599 -787.66397 26613.162 -516370.29 -489757.13 1048486.2 18.214453 2102000 3305.1354 -157.38369 26726.172 -516479.38 -489753.21 1048035.1 18.222293 2103000 3301.0513 934.46462 26693.146 -516448.42 -489755.27 1047552.9 18.230681 2104000 3302.6911 -1165.7691 26706.406 -516467.09 -489760.68 1048524.8 18.213783 2105000 3296.5698 490.36193 26656.908 -516418.34 -489761.43 1047760.7 18.227067 2106000 3284.9496 153.81146 26562.944 -516321.25 -489758.31 1048079.5 18.221522 2107000 3315.6182 380.1093 26810.938 -516565.46 -489754.52 1047579.3 18.230223 2108000 3304.0935 -519.56168 26717.746 -516488.45 -489770.7 1048192.3 18.219561 2109000 3288.0114 383.72151 26587.702 -516359.49 -489771.79 1047774 18.226835 2110000 3273.4061 480.29331 26469.6 -516224.07 -489754.47 1047961.8 18.223569 2111000 3302.6458 659.0709 26706.04 -516448.09 -489742.05 1047860.5 18.225331 2112000 3297.8597 153.6534 26667.338 -516392.25 -489724.91 1048262.4 18.218342 2113000 3294.2583 -95.18419 26638.217 -516353.21 -489714.99 1048187.8 18.219638 2114000 3291.878 1289.8918 26618.968 -516346.4 -489727.43 1047643.9 18.229099 2115000 3279.9005 439.52499 26522.115 -516266.07 -489743.95 1048148.6 18.220321 2116000 3290.5934 425.6027 26608.581 -516351.17 -489742.59 1048044.2 18.222135 2117000 3299.1019 296.76902 26677.383 -516422.42 -489745.04 1047839.6 18.225693 2118000 3284.3951 -78.864047 26558.46 -516315.23 -489756.77 1048006.7 18.222787 2119000 3302.1402 144.36956 26701.951 -516461.03 -489759.08 1047971.6 18.223397 2120000 3298.8015 277.2851 26674.954 -516434.94 -489759.99 1047930.3 18.224115 2121000 3297.6545 731.80677 26665.679 -516423.75 -489758.07 1047749.1 18.227268 2122000 3296.6557 2.4309311 26657.602 -516410.24 -489752.64 1047957 18.223652 2123000 3293.9293 -664.62283 26635.556 -516389.49 -489753.93 1048332.2 18.21713 2124000 3307.3996 31.681755 26744.481 -516500.94 -489756.46 1047942.5 18.223903 2125000 3305.4339 -1015.7031 26728.585 -516490.73 -489762.14 1048387.6 18.216166 2126000 3306.3622 70.219546 26736.091 -516492.04 -489755.95 1047976.8 18.223308 2127000 3297.1271 68.538891 26661.414 -516418.51 -489757.1 1047919.9 18.224298 2128000 3288.4662 -346.55341 26591.38 -516351.63 -489760.25 1048092.6 18.221295 2129000 3309.9967 594.17705 26765.481 -516523.2 -489757.72 1047643.6 18.229104 2130000 3297.1983 294.51621 26661.99 -516412.71 -489750.72 1047873.2 18.225109 2131000 3306.004 -37.209919 26733.195 -516492.79 -489759.59 1047913.6 18.224406 2132000 3306.795 -412.58119 26739.591 -516500.14 -489760.55 1048162.8 18.220073 2133000 3294.4275 -156.90191 26639.585 -516394.14 -489754.55 1048074.8 18.221604 2134000 3305.5344 -417.60915 26729.398 -516479.03 -489749.63 1048000.3 18.222899 2135000 3304.0472 -472.22763 26717.372 -516469.09 -489751.72 1048007.5 18.222774 2136000 3297.1039 548.89417 26661.227 -516419.2 -489757.98 1047901.2 18.224622 2137000 3312.2292 -249.37473 26783.534 -516541.69 -489758.16 1048022.8 18.222507 2138000 3319.8848 -330.52309 26845.439 -516599.1 -489753.66 1047965.1 18.22351 2139000 3299.6983 262.77874 26682.205 -516448.11 -489765.9 1047787.8 18.226594 2140000 3302.0428 -594.93208 26701.164 -516474.89 -489773.73 1048134.5 18.220565 2141000 3305.3396 -172.24664 26727.823 -516503.6 -489775.78 1047887.3 18.224864 2142000 3290.9925 923.02692 26611.809 -516390.71 -489778.9 1047707.6 18.22799 2143000 3297.7471 1014.31 26666.428 -516444.27 -489777.85 1047497.1 18.231652 2144000 3291.3714 54.715987 26614.872 -516389.47 -489774.59 1048113.3 18.220934 2145000 3311.306 -417.66697 26776.068 -516550.3 -489774.23 1047846.8 18.225568 Loop time of 46.5513 on 280 procs for 50000 steps with 62559 atoms Performance: 92.801 ns/day, 0.259 hours/ns, 1074.084 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.97 | 35.982 | 37.735 | 12.0 | 77.30 Neigh | 0.46068 | 0.50541 | 0.54623 | 2.4 | 1.09 Comm | 4.3225 | 5.8316 | 7.6955 | 29.8 | 12.53 Output | 0.0022234 | 0.0024059 | 0.012156 | 1.2 | 0.01 Modify | 3.3072 | 3.8691 | 4.485 | 13.4 | 8.31 Other | | 0.3605 | | | 0.77 Nlocal: 223.425 ave 242 max 203 min Histogram: 7 11 21 36 45 51 52 40 15 2 Nghost: 2123.43 ave 2207 max 2064 min Histogram: 20 23 47 52 39 43 30 14 10 2 Neighs: 19969.7 ave 22153 max 17579 min Histogram: 6 8 17 38 59 50 58 26 13 5 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5591507 Ave neighs/atom = 89.3797 Neighbor list builds = 874 Dangerous builds = 0 #compute myRDFW_W_2 all rdf 50 1 1 #fix 201 W ave/time 100 1 100 c_myRDFW_W_2[*] file tmp2_W.rdf mode vector compute myRDFall_2 all rdf 50 fix 216 all ave/time 100 1 100 c_myRDFall_2[*] file tmp2_all.rdf mode vector #compute msd2_W W msd com no compute msd2_all all msd com no #compute vacf2_W W vacf compute vacf2_all all vacf #fix 4 W vector 1 c_vacf2_W[4] #variable vacf2_W equal dt*trap(f_4) fix 9 all vector 1 c_vacf2_all[4] variable vacf2_all equal dt*trap(f_9) thermo_style custom step temp v_vacf2_all c_msd2_all[4] thermo 5 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.15537 ghost atom cutoff = 9.15537 binsize = 4.57768, bins = 23 23 23 4 neighbor lists, perpetual/occasional/extra = 1 3 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (4) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 6.041 | 6.048 | 6.051 Mbytes Step Temp v_vacf2_all c_msd2_all[4] 2145000 3311.306 0 2.9449565e-32 2145005 3306.7013 0.22374983 0.0011208325 2145010 3300.9809 0.44257656 0.0044559419 2145015 3294.9252 0.65185216 0.0099283605 2145020 3289.4411 0.84726758 0.017416207 2145025 3285.4276 1.0249686 0.026757672 2145030 3283.5724 1.1816669 0.037757243 2145035 3284.1135 1.3147219 0.050192596 2145040 3286.7209 1.4221921 0.063821483 2145045 3290.6435 1.5028553 0.078388152 2145050 3295.0153 1.5562032 0.093629319 2145055 3299.0686 1.5824151 0.10927997 2145060 3302.1952 1.5823147 0.12507902 2145065 3303.9979 1.5573114 0.1407747 2145070 3304.3996 1.50933 0.15612944 2145075 3303.7072 1.4407303 0.17092458 2145080 3302.4929 1.3542223 0.18496489 2145085 3301.3457 1.2527789 0.19808267 2145090 3300.6513 1.1395467 0.21014101 2145095 3300.4843 1.0177566 0.22103574 2145100 3300.6453 0.89063527 0.23069591 2145105 3300.8337 0.76132203 0.23908288 2145110 3300.8377 0.63279107 0.24618847 2145115 3300.5983 0.50778234 0.25203269 2145120 3300.1522 0.38874286 0.25666086 2145125 3299.563 0.2777805 0.26014055 2145130 3298.9068 0.17663048 0.26255809 2145135 3298.2784 0.086633769 0.26401489 2145140 3297.7465 0.0087263861 0.26462383 2145145 3297.3289 -0.056560672 0.26450554 2145150 3297.0583 -0.10909059 0.26378458 2145155 3297.0203 -0.14909908 0.26258571 2145160 3297.3279 -0.17716234 0.26103036 2145165 3298.1265 -0.19415578 0.25923337 2145170 3299.5884 -0.2012057 0.25730028 2145175 3301.8153 -0.19963649 0.25532529 2145180 3304.7224 -0.19091551 0.25338987 2145185 3308.0415 -0.17659717 0.25156171 2145190 3311.4456 -0.15826706 0.24989394 2145195 3314.6557 -0.13748703 0.24842469 2145200 3317.4492 -0.11574303 0.24717722 2145205 3319.6135 -0.094397093 0.24616047 2145210 3320.913 -0.074645981 0.24536999 2145215 3321.1111 -0.05748851 0.24478908 2145220 3320.0191 -0.043702924 0.24439021 2145225 3317.5276 -0.03383428 0.24413684 2145230 3313.6209 -0.02819129 0.24398549 2145235 3308.414 -0.026851783 0.24388818 2145240 3302.2246 -0.029675746 0.24379492 2145245 3295.6617 -0.036324964 0.24365636 2145250 3289.6187 -0.04628867 0.24342664 2145255 3285.0855 -0.058914898 0.24306645 2145260 3282.904 -0.07344673 0.24254576 2145265 3283.5778 -0.089061564 0.241846 2145270 3287.1166 -0.10491061 0.24096129 2145275 3292.9358 -0.12015609 0.23989866 2145280 3299.9608 -0.13400496 0.23867685 2145285 3306.9666 -0.14573912 0.23732412 2145290 3312.9297 -0.15474166 0.23587539 2145295 3317.1886 -0.16051829 0.23436954 2145300 3319.4294 -0.162713 0.23284716 2145305 3319.6204 -0.16111808 0.23134868 2145310 3317.9674 -0.15567832 0.22991283 2145315 3314.8942 -0.14648944 0.22857529 2145320 3311.0377 -0.13379115 0.22736776 2145325 3307.1711 -0.11795463 0.22631741 2145330 3304.0204 -0.099465422 0.22544678 2145335 3302.0236 -0.078902754 0.22477393 2145340 3301.1623 -0.056916194 0.22431247 2145345 3300.9803 -0.034199859 0.22407115 2145350 3300.8024 -0.011464453 0.22405291 2145355 3300.0298 0.010592086 0.22425382 2145360 3298.3483 0.031313377 0.22466236 2145365 3295.791 0.050110389 0.22525945 2145370 3292.698 0.066482302 0.22601928 2145375 3289.6224 0.08003163 0.22691076 2145380 3287.1732 0.090473961 0.22789955 2145385 3285.8172 0.09764311 0.22895023 2145390 3285.7443 0.10149226 0.23002824 2145395 3286.8324 0.10209146 0.23110138 2145400 3288.7245 0.099621814 0.23214058 2145405 3290.9952 0.094366511 0.23312031 2145410 3293.3005 0.086698651 0.23401873 2145415 3295.4211 0.077066215 0.23481795 2145420 3297.2535 0.065974374 0.23550424 2145425 3298.7999 0.053965385 0.23606836 2145430 3300.1035 0.041596541 0.23650589 2145435 3301.1367 0.029417105 0.23681751 2145440 3301.7632 0.017945696 0.23700896 2145445 3301.8189 0.0076496656 0.23709053 2145450 3301.2461 -0.0010723384 0.23707633 2145455 3300.1896 -0.0079038037 0.23698352 2145460 3298.9568 -0.012619307 0.23683164 2145465 3297.8531 -0.015089016 0.23664218 2145470 3297.026 -0.015279459 0.23643794 2145475 3296.4211 -0.013251313 0.23624223 2145480 3295.8753 -0.0091546918 0.23607776 2145485 3295.2779 -0.0032221673 0.23596529 2145490 3294.6716 0.0042405007 0.2359226 2145495 3294.245 0.012865997 0.23596372 2145500 3294.2375 0.022239491 0.23609867 2145505 3294.8263 0.031915017 0.23633353 2145510 3296.0395 0.041433761 0.23667063 2145515 3297.7108 0.050343323 0.23710863 2145520 3299.4649 0.058216621 0.23764239 2145525 3300.7718 0.064669008 0.23826253 2145530 3301.1222 0.069372774 0.23895504 2145535 3300.2317 0.07206881 0.23970099 2145540 3298.1354 0.072575336 0.24047688 2145545 3295.1585 0.070793558 0.24125554 2145550 3291.8312 0.066710023 0.24200758 2145555 3288.7632 0.060395894 0.24270311 2145560 3286.5063 0.052003459 0.2433136 2145565 3285.4327 0.041759687 0.24381364 2145570 3285.6442 0.029956708 0.24418231 2145575 3286.9735 0.016939644 0.24440389 2145580 3289.1259 0.0030928081 0.24446793 2145585 3291.8416 -0.011174375 0.24436908 2145590 3294.9561 -0.025440795 0.24410685 2145595 3298.3778 -0.039286399 0.2436856 2145600 3302.0533 -0.052304568 0.24311447 2145605 3305.9359 -0.06411423 0.24240721 2145610 3309.9173 -0.074371458 0.24158186 2145615 3313.7463 -0.082780371 0.24066017 2145620 3317.0029 -0.089102904 0.23966671 2145625 3319.1832 -0.093166539 0.23862753 2145630 3319.8615 -0.094869153 0.23756871 2145635 3318.8632 -0.09418068 0.23651492 2145640 3316.3727 -0.091141895 0.23548856 2145645 3312.872 -0.085860957 0.23450942 2145650 3308.9344 -0.078508332 0.2335949 2145655 3305.0414 -0.069310747 0.23276032 2145660 3301.5306 -0.058544326 0.23201915 2145665 3298.6321 -0.046526657 0.23138292 2145670 3296.4975 -0.033607507 0.23086108 2145675 3295.2153 -0.020157995 0.23046077 2145680 3294.858 -0.006558231 0.23018663 2145685 3295.5339 0.0068160341 0.23004064 2145690 3297.3478 0.019606905 0.23002223 2145695 3300.2363 0.031487134 0.23012863 2145700 3303.7916 0.042171085 0.23035509 2145705 3307.2688 0.051422792 0.23069468 2145710 3309.8125 0.059060831 0.23113762 2145715 3310.7515 0.064960321 0.23167046 2145720 3309.8343 0.069052492 0.23227573 2145725 3307.3343 0.071322478 0.23293225 2145730 3303.9806 0.071806137 0.23361633 2145735 3300.7202 0.070586503 0.2343037 2145740 3298.3967 0.067789939 0.23497163 2145745 3297.469 0.063581438 0.23560088 2145750 3297.8689 0.058158688 0.23617672 2145755 3299.0767 0.051745297 0.2366889 2145760 3300.4173 0.044583786 0.23713079 2145765 3301.4485 0.036928259 0.23749818 2145770 3302.1921 0.029036101 0.23778851 2145775 3303.0303 0.02115854 0.23800091 2145780 3304.3456 0.013530558 0.23813687 2145785 3306.2144 0.0063611637 0.23820097 2145790 3308.3617 -0.00017450479 0.23820092 2145795 3310.3007 -0.0059400874 0.2381471 2145800 3311.5155 -0.010839947 0.23805139 2145805 3311.619 -0.014818697 0.23792592 2145810 3310.498 -0.017858779 0.23778182 2145815 3308.39 -0.01997659 0.23762846 2145820 3305.8032 -0.021218003 0.23747322 2145825 3303.2891 -0.021654045 0.23732195 2145830 3301.209 -0.021377066 0.23717946 2145835 3299.6448 -0.02049726 0.23705001 2145840 3298.4813 -0.019139118 0.23693728 2145845 3297.5813 -0.017437437 0.23684416 2145850 3296.9111 -0.015532529 0.23677252 2145855 3296.5284 -0.013564549 0.23672315 2145860 3296.4849 -0.011667554 0.2366959 2145865 3296.7495 -0.0099640817 0.23668978 2145870 3297.2269 -0.0085606567 0.23670297 2145875 3297.852 -0.0075439471 0.23673273 2145880 3298.6634 -0.0069769243 0.23677545 2145885 3299.769 -0.0068949876 0.2368271 2145890 3301.2124 -0.0073027742 0.23688396 2145895 3302.8616 -0.0081726186 0.23694323 2145900 3304.3985 -0.0094453804 0.23700321 2145905 3305.3972 -0.011033783 0.23706289 2145910 3305.4623 -0.012828227 0.23712118 2145915 3304.4056 -0.014704563 0.23717614 2145920 3302.3715 -0.016532872 0.23722448 2145925 3299.7949 -0.018185994 0.23726188 2145930 3297.1927 -0.019546585 0.23728381 2145935 3294.9472 -0.020512111 0.23728649 2145940 3293.2258 -0.020997869 0.23726763 2145945 3292.0509 -0.020938747 0.23722676 2145950 3291.4347 -0.020290432 0.2371652 2145955 3291.4851 -0.019030359 0.23708608 2145960 3292.4107 -0.017158396 0.23699431 2145965 3294.3743 -0.014697095 0.23689672 2145970 3297.2677 -0.011691203 0.23680207 2145975 3300.6258 -0.0082062538 0.2367206 2145980 3303.7771 -0.0043263802 0.23666296 2145985 3306.1161 -0.00015150016 0.23663875 2145990 3307.2809 0.0042059292 0.23665539 2145995 3307.126 0.0086244343 0.23671738 2146000 3305.63 0.01297754 0.2368261 Loop time of 0.959865 on 280 procs for 1000 steps with 62559 atoms Performance: 90.013 ns/day, 0.267 hours/ns, 1041.813 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67696 | 0.72063 | 0.75667 | 1.7 | 75.08 Neigh | 0.008893 | 0.0098495 | 0.010751 | 0.3 | 1.03 Comm | 0.086142 | 0.11574 | 0.15713 | 4.3 | 12.06 Output | 0.0047414 | 0.0049728 | 0.025253 | 1.7 | 0.52 Modify | 0.079811 | 0.10129 | 0.11539 | 1.8 | 10.55 Other | | 0.00738 | | | 0.77 Nlocal: 223.425 ave 241 max 200 min Histogram: 3 4 16 27 54 42 53 48 26 7 Nghost: 2123.45 ave 2193 max 2049 min Histogram: 6 7 28 45 47 51 42 26 20 8 Neighs: 19960.7 ave 21999 max 17273 min Histogram: 2 5 12 32 49 57 53 46 17 7 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5589002 Ave neighs/atom = 89.3397 Neighbor list builds = 17 Dangerous builds = 0 unfix 11 fix 18 all npt temp 3300 2883.8 1 iso 0 0 1 drag 1 #fix 18 all npt temp 3300.0 2883.8 0.1 thermo 10000 thermo_style custom step temp press ke pe etotal vol density run 2000000 Per MPI rank memory allocation (min/avg/max) = 6.423 | 6.429 | 6.433 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 2146000 3305.63 -104.29884 26730.171 -516508.67 -489778.5 1047976.4 18.223315 2150000 3298.5524 -288.50292 26672.94 -516440.65 -489767.71 1047984.4 18.223176 2160000 3295.6077 560.95372 26649.128 -516466.29 -489817.16 1047688.4 18.228323 2170000 3296.3053 -164.05483 26654.769 -516519.68 -489864.91 1047973.5 18.223365 2180000 3299.0034 420.91111 26676.587 -516567.72 -489891.13 1047631.3 18.229318 2190000 3280.116 49.904729 26523.858 -516474.5 -489950.64 1047939.8 18.22395 2200000 3296.9659 135.63147 26660.111 -516639.91 -489979.8 1047602.5 18.229818 2210000 3283.3995 424.61438 26550.41 -516546.28 -489995.87 1047520.4 18.231247 2220000 3276.8769 789.31234 26497.666 -516523.84 -490026.17 1047331.9 18.234529 2230000 3277.059 378.72935 26499.139 -516603.33 -490104.19 1047506.7 18.231486 2240000 3284.0236 -152.07117 26555.456 -516673.54 -490118.08 1047665.4 18.228723 2250000 3278.8428 766.78861 26513.563 -516696.55 -490182.99 1047153.5 18.237634 2260000 3284.2851 4.4145741 26557.571 -516765.24 -490207.67 1047269.5 18.235616 2270000 3270.6111 -250.50992 26446.999 -516688.36 -490241.36 1047366.4 18.233927 2280000 3272.4621 382.4105 26461.967 -516749.37 -490287.4 1047193.5 18.236938 2290000 3289.3425 -322.32774 26598.466 -516928.37 -490329.9 1047309.8 18.234914 2300000 3280.872 491.6648 26529.972 -516919.5 -490389.53 1046688.4 18.245738 2310000 3264.6041 338.27621 26398.425 -516819.15 -490420.72 1047025.8 18.239859 2320000 3261.3746 239.91016 26372.311 -516832 -490459.69 1047166 18.237418 2330000 3255.3121 228.18548 26323.287 -516814.33 -490491.04 1046940.2 18.241351 2340000 3262.4694 382.00472 26381.163 -516908.69 -490527.53 1046742 18.244806 2350000 3249.7335 52.854433 26278.177 -516846.17 -490568 1046956.3 18.24107 2360000 3252.669 999.67124 26301.914 -516928.26 -490626.34 1046388 18.250977 2370000 3265.3283 143.86092 26404.281 -517048.75 -490644.46 1046815.1 18.243531 2380000 3255.4477 -462.9728 26324.384 -517029.37 -490704.98 1046895.3 18.242132 2390000 3250.604 221.4599 26285.216 -517023.83 -490738.61 1046735.9 18.244911 2400000 3232.206 669.79787 26136.445 -516904.65 -490768.2 1046438.3 18.250099 2410000 3242.5774 -81.286402 26220.312 -517039.41 -490819.09 1046714.8 18.245278 2420000 3236.1989 273.32152 26168.733 -517007.6 -490838.87 1046671.5 18.246034 2430000 3235.6891 -378.19359 26164.611 -517070.13 -490905.52 1046796.1 18.243861 2440000 3242.5308 -33.629941 26219.935 -517150.93 -490930.99 1046425.9 18.250316 2450000 3229.499 726.71933 26114.556 -517073.86 -490959.31 1046225.2 18.253818 2460000 3239.5411 -420.54899 26195.759 -517185.74 -490989.98 1046465.9 18.249618 2470000 3221.7528 -141.98435 26051.918 -517086.64 -491034.72 1046549.4 18.248161 2480000 3243.3846 -550.77927 26226.839 -517302.66 -491075.82 1046511.9 18.248816 2490000 3226.493 546.72619 26090.249 -517216.68 -491126.43 1046016.4 18.257461 2500000 3240.2087 -425.44079 26201.158 -517379.44 -491178.28 1046172.8 18.254731 2510000 3218.3979 -427.52737 26024.79 -517217.27 -491192.48 1046466.3 18.249611 2520000 3229.5668 335.92349 26115.104 -517346.69 -491231.59 1046044.7 18.256967 2530000 3215.8814 691.11672 26004.44 -517281.87 -491277.43 1045993.4 18.257863 2540000 3219.6916 -208.16535 26035.251 -517364.24 -491328.99 1046231.6 18.253706 2550000 3223.1748 -296.23746 26063.417 -517418.04 -491354.62 1046144.7 18.255222 2560000 3226.4158 -214.20032 26089.625 -517516.39 -491426.76 1045889.1 18.259683 2570000 3205.4893 -114.08992 25920.408 -517382.76 -491462.35 1045934.7 18.258887 2580000 3205.3457 847.25274 25919.247 -517425.03 -491505.79 1045587.3 18.264954 2590000 3210.6663 944.19358 25962.27 -517497.01 -491534.74 1045427.9 18.267739 2600000 3208.066 52.188595 25941.243 -517500.47 -491559.23 1045681.2 18.263313 2610000 3190.0495 -542.40666 25795.557 -517415.82 -491620.26 1046016.5 18.257459 2620000 3186.9545 178.2269 25770.53 -517430.63 -491660.1 1045803.5 18.261177 2630000 3203.3574 -28.75826 25903.169 -517590.11 -491686.94 1045640.2 18.264029 2640000 3197.2189 -1347.7803 25853.531 -517595.01 -491741.48 1046144.9 18.255218 2650000 3194.8367 539.09667 25834.268 -517613.34 -491779.07 1045323.7 18.269559 2660000 3185.3413 -1355.4005 25757.486 -517563.81 -491806.32 1045962.6 18.2584 2670000 3193.3922 -102.48641 25822.587 -517681.08 -491858.5 1045365.1 18.268835 2680000 3202.6801 -372.20764 25897.692 -517805.56 -491907.87 1045269.5 18.270506 2690000 3184.6038 -182.32609 25751.522 -517677.83 -491926.31 1045240.6 18.271012 2700000 3181.9742 -2.3955283 25730.259 -517702.3 -491972.04 1045285.2 18.270233 2710000 3172.5288 -287.16295 25653.88 -517669.18 -492015.3 1045480.7 18.266816 2720000 3189.6614 -99.748967 25792.419 -517858.4 -492065.98 1045128.7 18.272969 2730000 3177.05 447.03482 25690.44 -517778.35 -492087.91 1045093.4 18.273585 2740000 3188.9991 -606.60566 25787.064 -517932.89 -492145.83 1045034.4 18.274616 2750000 3174.8063 -664.09053 25672.297 -517840.86 -492168.56 1045128.2 18.272978 2760000 3179.2575 548.73889 25708.29 -517932.14 -492223.85 1044662.5 18.281123 2770000 3166.1905 -470.69383 25602.628 -517867.98 -492265.36 1045216.2 18.271439 2780000 3168.2174 51.09264 25619.018 -517913.04 -492294.03 1044765 18.279328 2790000 3163.8623 -69.23932 25583.801 -517937.91 -492354.11 1044793.3 18.278834 2800000 3163.565 -183.4714 25581.397 -517977.15 -492395.75 1044795.6 18.278794 2810000 3159.7673 -1071.5719 25550.688 -517971.27 -492420.59 1044987.4 18.275439 2820000 3145.7564 773.15453 25437.392 -517909.52 -492472.13 1044363.6 18.286355 2830000 3135.205 295.10736 25352.07 -517849.34 -492497.27 1044753.9 18.279523 2840000 3164.4459 -211.925 25588.52 -518132.63 -492544.11 1044590.9 18.282376 2850000 3150.3226 -73.904262 25474.316 -518039.34 -492565.02 1044436.3 18.285082 2860000 3156.5121 264.66829 25524.365 -518145.11 -492620.75 1044241.4 18.288495 2870000 3156.9497 34.863664 25527.904 -518185.68 -492657.78 1044124.9 18.290535 2880000 3154.8967 -338.22336 25511.303 -518195.89 -492684.59 1044440.9 18.285002 2890000 3148.5548 798.46112 25460.021 -518201.99 -492741.97 1044085.8 18.291221 2900000 3148.1615 -403.14883 25456.84 -518231.27 -492774.43 1044392.6 18.285846 2910000 3143.9386 -335.57199 25422.693 -518231.83 -492809.14 1044302.8 18.287419 2920000 3130.4751 197.03924 25313.824 -518184.63 -492870.8 1044181 18.289553 2930000 3130.4019 291.14088 25313.231 -518212.16 -492898.93 1043919.5 18.294134 2940000 3143.62 -927.41671 25420.116 -518360.79 -492940.67 1044275.2 18.287902 2950000 3129.6427 -213.18281 25307.093 -518299.97 -492992.87 1044010.7 18.292536 2960000 3152.0748 -554.77205 25488.484 -518519.11 -493030.63 1044110.6 18.290785 2970000 3119.7937 316.08317 25227.451 -518285.19 -493057.74 1043786.3 18.296469 2980000 3121.3539 -119.66123 25240.067 -518355.1 -493115.03 1043951.5 18.293572 2990000 3120.8595 68.714817 25236.069 -518383.29 -493147.22 1043804.4 18.296151 3000000 3128.1147 18.066779 25294.737 -518465.61 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3101.1191 -583.63828 25076.443 -518796.71 -493720.27 1043164.1 18.307382 3140000 3100.7572 -407.19848 25073.517 -518837.35 -493763.83 1043000.3 18.310257 3150000 3082.6778 -323.20782 24927.322 -518734.19 -493806.87 1043067.3 18.30908 3160000 3106.0045 -843.3034 25115.948 -518968.54 -493852.59 1043059.1 18.309224 3170000 3100.5 200.97462 25071.437 -518970.68 -493899.24 1042508.1 18.318902 3180000 3079.4625 276.3998 24901.323 -518809.35 -493908.02 1042764.6 18.314395 3190000 3086.9898 -1006.0395 24962.19 -518945.85 -493983.66 1043158.3 18.307483 3200000 3090.8403 -157.21382 24993.327 -518994.56 -494001.24 1042549.3 18.318177 3210000 3071.214 172.99436 24834.623 -518886.89 -494052.27 1042706.1 18.315424 3220000 3074.7151 -256.58178 24862.934 -518941.27 -494078.34 1042609.8 18.317115 3230000 3063.8108 306.45128 24774.759 -518874.6 -494099.84 1042534.5 18.318438 3240000 3069.0722 122.95533 24817.304 -518992.57 -494175.27 1042462 18.319712 3250000 3062.5646 57.720593 24764.682 -518976.25 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3041.8424 -1184.2881 24597.117 -519317.47 -494720.35 1042256.8 18.323318 3390000 3034.0648 673.98295 24534.225 -519264.59 -494730.37 1041590.3 18.335043 3400000 3026.3082 -528.85127 24471.503 -519253.89 -494782.39 1042025.7 18.327381 3410000 3034.9681 93.875932 24541.529 -519357.37 -494815.84 1041642.3 18.334129 3420000 3029.0685 552.80783 24493.824 -519343.39 -494849.57 1041602 18.334838 3430000 3030.291 364.81233 24503.71 -519398.15 -494894.44 1041512.6 18.336411 3440000 3030.8535 -137.3417 24508.258 -519431.25 -494922.99 1041889.9 18.329771 3450000 3048.7222 65.355784 24652.748 -519626.22 -494973.47 1041390.8 18.338556 3460000 3026.7527 -621.77962 24475.098 -519508.18 -495033.09 1041679.2 18.333479 3470000 3030.7082 94.084365 24507.083 -519556.73 -495049.64 1041361.9 18.339064 3480000 3025.2974 385.52355 24463.33 -519558.35 -495095.02 1041090.5 18.343846 3490000 3029.3514 18.122416 24496.112 -519651.46 -495155.35 1041162.6 18.342576 3500000 3014.9323 -364.2123 24379.515 -519539.76 -495160.24 1041555.9 18.335648 3510000 3010.2317 1336.5833 24341.505 -519565.65 -495224.14 1040761.1 18.349651 3520000 3018.1578 184.65292 24405.597 -519656.61 -495251.01 1041050.4 18.344552 3530000 3005.1196 -549.23396 24300.167 -519596.57 -495296.4 1041337.3 18.339498 3540000 3003.5436 -128.91268 24287.423 -519632.11 -495344.68 1041227.5 18.341431 3550000 2990.4358 516.28663 24181.43 -519578.4 -495396.97 1041107.5 18.343545 3560000 3012.409 -57.12763 24359.111 -519781.01 -495421.9 1040973.9 18.345901 3570000 3017.5878 -564.27638 24400.988 -519832 -495431.01 1041122.3 18.343285 3580000 3006.1941 -568.93705 24308.855 -519789.38 -495480.53 1041039.5 18.344744 3590000 3006.8452 -363.5368 24314.12 -519847.25 -495533.12 1041084.7 18.343947 3600000 3004.4322 137.87703 24294.609 -519848.67 -495554.06 1040897.5 18.347247 3610000 2997.9643 137.55526 24242.307 -519860.07 -495617.76 1040672.8 18.351209 3620000 3000.7134 -644.54003 24264.537 -519899.31 -495634.77 1041014.4 18.345187 3630000 3000.8417 46.864886 24265.574 -519950.45 -495684.87 1040587.4 18.352715 3640000 2994.3672 -64.232901 24213.22 -519926.14 -495712.92 1040664.6 18.351353 3650000 2989.766 -165.53757 24176.014 -519928.04 -495752.03 1040847.9 18.348121 3660000 2980.394 -87.241557 24100.229 -519895.76 -495795.53 1040618.8 18.352161 3670000 2990.5322 354.14936 24182.21 -520017.7 -495835.49 1040392 18.356161 3680000 2988.5517 35.091821 24166.195 -520044.49 -495878.29 1040374.6 18.356468 3690000 2983.2467 -693.51816 24123.297 -520040.81 -495917.51 1040713.3 18.350494 3700000 2981.6708 -131.21543 24110.554 -520047.86 -495937.31 1040560.7 18.353184 3710000 2970.1587 213.29594 24017.464 -520002.37 -495984.9 1040223.4 18.359136 3720000 2984.9188 608.65216 24136.818 -520160.79 -496023.97 1039969.5 18.363619 3730000 2972.9463 -389.34981 24040.006 -520140.54 -496100.53 1040333.8 18.357188 3740000 2960.6454 -723.1799 23940.537 -520053.24 -496112.7 1040544 18.353479 3750000 2959.6065 411.62069 23932.136 -520088.11 -496155.97 1039907.7 18.36471 3760000 2970.2355 79.269995 24018.085 -520207.27 -496189.19 1040034.3 18.362474 3770000 2958.0186 17.098907 23919.296 -520132.2 -496212.9 1040100.5 18.361307 3780000 2957.725 -82.732382 23916.922 -520167.59 -496250.67 1040087.2 18.361541 3790000 2955.1871 218.66167 23896.4 -520210.27 -496313.87 1039925.6 18.364394 3800000 2953.8543 -251.63489 23885.623 -520237.45 -496351.83 1039945.8 18.364038 3810000 2937.5586 -412.527 23753.851 -520129.71 -496375.86 1040271 18.358296 3820000 2945.1368 11.079816 23815.131 -520229.54 -496414.41 1039961.2 18.363765 3830000 2951.522 77.594927 23866.763 -520320.6 -496453.84 1039818 18.366294 3840000 2940.3541 1454.0802 23776.456 -520259.95 -496483.49 1039372.1 18.374173 3850000 2943.2836 -475.60638 23800.146 -520325.26 -496525.12 1039955.8 18.36386 3860000 2940.8614 362.5974 23780.558 -520366.95 -496586.39 1039449.6 18.372803 3870000 2932.8337 343.76529 23715.645 -520336.85 -496621.21 1039569.5 18.370685 3880000 2938.7357 -288.73054 23763.369 -520420.89 -496657.52 1039655.6 18.369163 3890000 2941.3813 48.329225 23784.762 -520479.69 -496694.93 1039527.3 18.371431 3900000 2934.2555 97.757577 23727.142 -520467.93 -496740.79 1039445.1 18.372882 3910000 2950.6216 -1074.0591 23859.482 -520633.96 -496774.48 1039890.7 18.36501 3920000 2937.6428 -852.8165 23754.532 -520555.64 -496801.11 1039641.5 18.369413 3930000 2934.2431 234.29839 23727.042 -520581.01 -496853.97 1039316.1 18.375164 3940000 2935.4752 -427.79423 23737.004 -520631.15 -496894.14 1039557.2 18.370902 3950000 2914.8084 707.19358 23569.887 -520500 -496930.11 1039170.2 18.377743 3960000 2930.7323 -401.55278 23698.652 -520673.03 -496974.38 1039161.3 18.3779 3970000 2919.9238 -435.94549 23611.252 -520610.93 -496999.67 1039304.3 18.375372 3980000 2909.4987 -119.34747 23526.951 -520566.41 -497039.46 1039220.8 18.376849 3990000 2908.9332 26.768605 23522.379 -520597.39 -497075.01 1039216.2 18.37693 4000000 2911.0574 -621.19772 23539.556 -520653.36 -497113.8 1039357.1 18.374439 4010000 2920.4339 493.17799 23615.377 -520772.78 -497157.41 1038925.1 18.382079 4020000 2914.8489 -1100.3948 23570.215 -520768.62 -497198.4 1039425.3 18.373232 4030000 2909.5458 201.62114 23527.333 -520763.78 -497236.45 1038860.8 18.383217 4040000 2902.1079 1.1534835 23467.188 -520728.02 -497260.84 1038940.1 18.381813 4050000 2910.4324 -381.08826 23534.502 -520839.58 -497305.08 1038813.9 18.384047 4060000 2900.1547 403.27109 23451.394 -520802.71 -497351.32 1038552.4 18.388676 4070000 2903.2161 -90.535669 23476.149 -520858.2 -497382.05 1038797.6 18.384336 4080000 2892.0363 356.67775 23385.746 -520808.1 -497422.35 1038578.1 18.388221 4090000 2897.9764 615.4582 23433.78 -520895.13 -497461.35 1038320 18.392791 4100000 2895.5761 -786.5109 23414.37 -520916.55 -497502.18 1038931.1 18.381973 4110000 2909.8418 -642.54812 23529.726 -521078.73 -497549 1038551.1 18.388698 4120000 2893.2104 -197.21786 23395.24 -520978.82 -497583.58 1038545.5 18.388797 4130000 2892.7754 -453.16224 23391.723 -521013.44 -497621.71 1038644.5 18.387044 4140000 2885.1012 -119.32323 23329.667 -521003.26 -497673.6 1038470.5 18.390125 4146000 2885.6631 -181.53949 23334.211 -521019.38 -497685.17 1038418.5 18.391047 Loop time of 1897.45 on 280 procs for 2000000 steps with 62559 atoms Performance: 91.070 ns/day, 0.264 hours/ns, 1054.048 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1369.6 | 1448.6 | 1520.2 | 73.4 | 76.35 Neigh | 17.665 | 19.379 | 20.936 | 14.3 | 1.02 Comm | 172.27 | 233.21 | 310.53 | 185.2 | 12.29 Output | 0.089997 | 0.090617 | 0.13107 | 0.8 | 0.00 Modify | 158.8 | 181.56 | 205.67 | 72.7 | 9.57 Other | | 14.58 | | | 0.77 Nlocal: 223.425 ave 243 max 202 min Histogram: 9 12 22 33 46 44 55 42 15 2 Nghost: 2135.25 ave 2223 max 2061 min Histogram: 13 18 26 48 54 56 32 17 14 2 Neighs: 20002.4 ave 21959 max 17587 min Histogram: 5 9 18 27 54 48 46 42 23 8 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5600679 Ave neighs/atom = 89.5264 Neighbor list builds = 33548 Dangerous builds = 0 unfix 18 fix 19 all npt temp 2883.8 2883.8 1 iso 0 0 1 drag 1 #fix 19 all npt temp 2883.8 2883.8 0.1 thermo 1000 thermo_style custom step temp press ke pe etotal vol density run 50000 Per MPI rank memory allocation (min/avg/max) = 6.423 | 6.43 | 6.433 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 4146000 2885.6631 -181.53949 23334.211 -521019.38 -497685.17 1038418.5 18.391047 4147000 2888.6714 -629.6983 23358.537 -521046.31 -497687.78 1038436.2 18.390733 4148000 2882.2887 -598.61913 23306.925 -520998.01 -497691.09 1038537.6 18.388938 4149000 2885.5472 255.1269 23333.274 -521030.92 -497697.65 1038303.8 18.393078 4150000 2884.7634 385.02046 23326.935 -521031.43 -497704.49 1038180.1 18.39527 4151000 2890.2642 -359.6397 23371.416 -521074.98 -497703.56 1038476.3 18.390023 4152000 2867.842 -338.96483 23190.105 -520883.85 -497693.75 1038573.9 18.388296 4153000 2895.0087 -1093.1619 23409.782 -521098.94 -497689.16 1038585.1 18.388097 4154000 2891.9512 941.37173 23385.058 -521074.85 -497689.79 1037943.1 18.39947 4155000 2891.3741 -598.18924 23380.392 -521069.19 -497688.8 1038696.1 18.386131 4156000 2879.0362 -230.50028 23280.624 -520965.64 -497685.02 1038512.7 18.389379 4157000 2886.0225 1154.6819 23337.117 -521018.19 -497681.07 1038059.7 18.397404 4158000 2888.1369 609.27668 23354.215 -521036.85 -497682.63 1038194.8 18.39501 4159000 2889.2917 -199.84565 23363.553 -521048.43 -497684.87 1038441.5 18.390639 4160000 2888.5573 -265.1318 23357.614 -521043.42 -497685.81 1038419.9 18.391023 4161000 2884.995 -194.50064 23328.808 -521017.58 -497688.77 1038597.4 18.387879 4162000 2880.4273 210.15733 23291.873 -520976.72 -497684.85 1038334.3 18.392539 4163000 2877.2516 223.3099 23266.193 -520958.79 -497692.6 1038378.2 18.391761 4164000 2879.6397 251.13016 23285.504 -520985.96 -497700.45 1038286.6 18.393383 4165000 2889.9606 -242.27361 23368.962 -521069.08 -497700.12 1038402.3 18.391334 4166000 2879.4297 -32.560623 23283.806 -520988.74 -497704.94 1038371.8 18.391873 4167000 2884.4889 -580.12303 23324.716 -521027.44 -497702.72 1038648.7 18.386971 4168000 2879.9935 79.871202 23288.365 -520989.01 -497700.64 1038505.9 18.389499 4169000 2887.1489 -151.97056 23346.226 -521042.92 -497696.69 1038358.5 18.39211 4170000 2893.7736 -103.60621 23399.795 -521101.14 -497701.35 1038301.5 18.393118 4171000 2880.2288 -3.0261443 23290.268 -520993.57 -497703.31 1038429.8 18.390847 4172000 2886.6825 369.48044 23342.454 -521036.66 -497694.2 1038083 18.396991 4173000 2892.9981 -485.90325 23393.524 -521087.58 -497694.06 1038567.3 18.388411 4174000 2885.9485 -94.571619 23336.519 -521035.45 -497698.93 1038375.7 18.391805 4175000 2876.9644 279.34864 23263.871 -520965.16 -497701.29 1038220.1 18.394562 4176000 2878.389 20.419743 23275.391 -520975.67 -497700.28 1038490.7 18.389768 4177000 2880.5189 1144.1305 23292.614 -520982.78 -497690.16 1038049.2 18.39759 4178000 2878.1385 -273.71772 23273.365 -520955.94 -497682.58 1038440.3 18.390661 4179000 2893.4333 -608.90166 23397.043 -521084.67 -497687.63 1038667.4 18.38664 4180000 2881.268 -184.61634 23298.671 -520989.74 -497691.07 1038484.1 18.389885 4181000 2885.4227 319.88963 23332.267 -521022.11 -497689.84 1038233.9 18.394317 4182000 2891.1971 317.8343 23378.96 -521069.83 -497690.87 1038262.9 18.393802 4183000 2877.4225 45.550567 23267.575 -520959.6 -497692.03 1038537.3 18.388943 4184000 2876.1821 -37.447633 23257.545 -520942.74 -497685.2 1038527.1 18.389124 4185000 2884.4315 -26.923298 23324.252 -521002.68 -497678.43 1038344.2 18.392363 4186000 2888.6324 -194.44555 23358.222 -521037.35 -497679.13 1038546.4 18.388782 4187000 2890.1011 -408.34688 23370.098 -521052.27 -497682.17 1038523.4 18.389189 4188000 2878.8726 589.23827 23279.301 -520966.78 -497687.47 1038188 18.39513 4189000 2869.4751 -216.30307 23203.311 -520897.17 -497693.86 1038520.9 18.389234 4190000 2886.2124 -517.28956 23338.653 -521035.8 -497697.15 1038686.2 18.386306 4191000 2879.3132 709.9171 23282.864 -520982.23 -497699.36 1038225 18.394475 4192000 2878.725 -252.60393 23278.108 -520971.8 -497693.69 1038598.6 18.387857 4193000 2890.6394 -587.50443 23374.451 -521060.67 -497686.22 1038514.2 18.389352 4194000 2894.6184 -60.540816 23406.626 -521095.34 -497688.71 1038388.8 18.391573 4195000 2891.3804 -284.81997 23380.442 -521066.21 -497685.77 1038577.1 18.388238 4196000 2887.4474 -1031.7207 23348.639 -521031.95 -497683.31 1038858.8 18.383253 Loop time of 47.0098 on 280 procs for 50000 steps with 62559 atoms Performance: 91.896 ns/day, 0.261 hours/ns, 1063.608 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.338 | 36.4 | 38.246 | 12.0 | 77.43 Neigh | 0.42022 | 0.46192 | 0.49893 | 2.3 | 0.98 Comm | 4.2424 | 5.7973 | 7.8609 | 30.4 | 12.33 Output | 0.0023235 | 0.0023949 | 0.0098574 | 0.9 | 0.01 Modify | 3.4814 | 3.9915 | 4.5791 | 12.0 | 8.49 Other | | 0.3571 | | | 0.76 Nlocal: 223.425 ave 242 max 202 min Histogram: 2 7 26 33 39 56 48 45 19 5 Nghost: 2132.05 ave 2210 max 2059 min Histogram: 17 10 35 38 44 46 43 23 17 7 Neighs: 19993 ave 22236 max 17384 min Histogram: 1 6 20 32 54 63 52 44 2 6 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5598050 Ave neighs/atom = 89.4843 Neighbor list builds = 800 Dangerous builds = 0 #compute myRDFW_W_3 all rdf 50 1 1 #fix 301 W ave/time 100 1 100 c_myRDFW_W_3[*] file tmp3_W.rdf mode vector compute myRDFall_3 all rdf 50 fix 316 all ave/time 100 1 100 c_myRDFall_3[*] file tmp3_all.rdf mode vector #compute msd3_W W msd com no compute msd3_all all msd com no #compute vacf3_W W vacf compute vacf3_all all vacf #fix 4 W vector 1 c_vacf3_W[4] #variable vacf_W equal dt*trap(f_4) fix 9 all vector 1 c_vacf3_all[4] variable vacf_all equal dt*trap(f_9) thermo_style custom step temp v_vacf_all c_msd3_all[4] thermo 5 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.15537 ghost atom cutoff = 9.15537 binsize = 4.57768, bins = 23 23 23 5 neighbor lists, perpetual/occasional/extra = 1 4 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (4) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (5) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 6.791 | 6.798 | 6.801 Mbytes Step Temp v_vacf_all c_msd3_all[4] 4196000 2887.4474 0 7.6762588e-33 4196005 2888.1562 0.19517825 0.00097812804 4196010 2888.1226 0.38617847 0.0038917779 4196015 2887.3611 0.56892351 0.0086782352 4196020 2885.9692 0.73960452 0.015234456 4196025 2884.1023 0.89479774 0.023420448 4196030 2881.9953 1.0315609 0.033063797 4196035 2879.9851 1.1475067 0.043965194 4196040 2878.4626 1.240853 0.055904749 4196045 2877.7675 1.3104504 0.068648785 4196050 2878.0812 1.3557867 0.081956711 4196055 2879.3737 1.3769718 0.095587564 4196060 2881.4232 1.374703 0.10930597 4196065 2883.8718 1.3502153 0.12288745 4196070 2886.2566 1.3052193 0.13612291 4196075 2888.0617 1.2418288 0.14882227 4196080 2888.862 1.1624833 0.16081712 4196085 2888.4992 1.0698652 0.17196268 4196090 2887.1602 0.96681606 0.18213944 4196095 2885.2973 0.85625471 0.1912547 4196100 2883.4562 0.7410969 0.19924377 4196105 2882.1012 0.62417927 0.20607066 4196110 2881.4996 0.50818875 0.2117278 4196115 2881.7086 0.39559991 0.21623483 4196120 2882.6498 0.28862163 0.21963636 4196125 2884.194 0.18915402 0.22199904 4196130 2886.1874 0.098756358 0.22340805 4196135 2888.4061 0.018626318 0.2239634 4196140 2890.5253 -0.050409517 0.22377581 4196145 2892.193 -0.10789423 0.22296238 4196150 2893.1757 -0.15372916 0.22164219 4196155 2893.4566 -0.1881532 0.21993231 4196160 2893.2173 -0.21171347 0.21794452 4196165 2892.7245 -0.22522834 0.21578272 4196170 2892.178 -0.22974381 0.213541 4196175 2891.5967 -0.22648479 0.211302 4196180 2890.8216 -0.21680302 0.2091355 4196185 2889.6491 -0.20212316 0.20709711 4196190 2887.995 -0.18388919 0.20522749 4196195 2885.9487 -0.1635129 0.20355234 4196200 2883.6782 -0.14232608 0.20208328 4196205 2881.3212 -0.12153807 0.20081923 4196210 2878.987 -0.10219965 0.19974806 4196215 2876.8261 -0.085174863 0.19884841 4196220 2875.0344 -0.071121601 0.19809169 4196225 2873.7689 -0.060481663 0.19744434 4196230 2873.0959 -0.053480001 0.19687008 4196235 2873.0461 -0.050132229 0.19633202 4196240 2873.688 -0.05025928 0.19579474 4196245 2875.0807 -0.053508513 0.19522627 4196250 2877.1448 -0.059380532 0.19459995 4196255 2879.6114 -0.067260626 0.19389563 4196260 2882.1068 -0.076453382 0.19310033 4196265 2884.2759 -0.086218828 0.19220821 4196270 2885.8677 -0.095808321 0.1912203 4196275 2886.7826 -0.10449857 0.19014398 4196280 2887.1095 -0.11162255 0.18899237 4196285 2887.1181 -0.11659649 0.18778383 4196290 2887.128 -0.11894262 0.1865415 4196295 2887.3123 -0.11830718 0.18529282 4196300 2887.5835 -0.11447324 0.18406861 4196305 2887.6353 -0.10736739 0.18290159 4196310 2887.0746 -0.097059925 0.18182451 4196315 2885.5721 -0.083758472 0.18086809 4196320 2883.009 -0.067795514 0.18005917 4196325 2879.5923 -0.049610693 0.17941924 4196330 2875.8808 -0.029729491 0.17896372 4196335 2872.6324 -0.0087398839 0.17870193 4196340 2870.5103 0.012731723 0.17863767 4196345 2869.8539 0.034044576 0.17876986 4196350 2870.6662 0.054567166 0.17909292 4196355 2872.7436 0.073699925 0.17959684 4196360 2875.7649 0.090896473 0.18026743 4196365 2879.2893 0.1056828 0.18108651 4196370 2882.7975 0.11767376 0.18203225 4196375 2885.8186 0.12658622 0.18307941 4196380 2888.0174 0.13224843 0.18419984 4196385 2889.1909 0.13460468 0.18536323 4196390 2889.2707 0.13371491 0.18653803 4196395 2888.3708 0.12974968 0.18769263 4196400 2886.8165 0.12298079 0.18879653 4196405 2885.0653 0.11376839 0.18982184 4196410 2883.5668 0.10254542 0.19074476 4196415 2882.6733 0.089800122 0.19154683 4196420 2882.6288 0.076057451 0.19221585 4196425 2883.5569 0.061859465 0.19274635 4196430 2885.4057 0.047745222 0.1931397 4196435 2887.9276 0.034230786 0.19340372 4196440 2890.747 0.021790312 0.19355182 4196445 2893.4764 0.010838975 0.19360186 4196450 2895.7976 0.0017184817 0.19357489 4196455 2897.478 -0.00531424 0.19349404 4196460 2898.3372 -0.01009469 0.19338342 4196465 2898.2094 -0.012554772 0.19326693 4196470 2896.9546 -0.012723249 0.19316718 4196475 2894.5312 -0.01072273 0.19310414 4196480 2891.0783 -0.006763006 0.1930942 4196485 2886.9146 -0.0011307945 0.19314952 4196490 2882.4395 0.0058236775 0.19327787 4196495 2878.0142 0.013702566 0.19348276 4196500 2873.935 0.022078056 0.19376362 4196505 2870.5121 0.030510745 0.19411603 4196510 2868.1397 0.038567502 0.19453213 4196515 2867.2258 0.04583774 0.19500139 4196520 2867.9978 0.051947618 0.19551147 4196525 2870.3339 0.056572267 0.19604902 4196530 2873.7489 0.059446313 0.19659998 4196535 2877.5515 0.060372902 0.19714946 4196540 2881.0825 0.0592312 0.19768139 4196545 2883.9033 0.055981786 0.19817849 4196550 2885.8395 0.050669037 0.1986226 4196555 2886.8704 0.043419852 0.19899546 4196560 2886.969 0.034438676 0.19927968 4196565 2886.0526 0.023998923 0.19945938 4196570 2884.1239 0.012431085 0.19952051 4196575 2881.4778 0.00010836647 0.19945115 4196580 2878.7677 -0.012568879 0.19924216 4196585 2876.8304 -0.025188678 0.19888843 4196590 2876.3437 -0.037342326 0.19839036 4196595 2877.5163 -0.048638422 0.19775495 4196600 2880.0105 -0.058715831 0.19699596 4196605 2883.1398 -0.067255446 0.19613293 4196610 2886.1765 -0.07399026 0.19518947 4196615 2888.5729 -0.078713284 0.19419145 4196620 2890.0033 -0.081283166 0.19316545 4196625 2890.3112 -0.081627519 0.19213748 4196630 2889.508 -0.079744063 0.1911321 4196635 2887.8215 -0.075699709 0.19017162 4196640 2885.6667 -0.069627553 0.18927586 4196645 2883.5069 -0.061721795 0.18846216 4196650 2881.7061 -0.052230702 0.18774558 4196655 2880.4809 -0.041447873 0.18713901 4196660 2879.9535 -0.029702036 0.18665301 4196665 2880.2096 -0.017345471 0.18629566 4196670 2881.2719 -0.004741591 0.18607246 4196675 2883.0109 0.007747351 0.18598628 4196680 2885.0849 0.019771693 0.18603717 4196685 2886.9949 0.031004645 0.18622204 4196690 2888.2479 0.041151577 0.18653414 4196695 2888.5368 0.049958581 0.18696268 4196700 2887.8545 0.057220115 0.187493 4196705 2886.4781 0.062784987 0.18810711 4196710 2884.8291 0.066559925 0.18878494 4196715 2883.2879 0.068510596 0.18950561 4196720 2882.0599 0.068660299 0.19024858 4196725 2881.1909 0.067086715 0.19099428 4196730 2880.6966 0.063917059 0.19172447 4196735 2880.6304 0.059321718 0.19242257 4196740 2881.0117 0.053506566 0.19307408 4196745 2881.7297 0.046704344 0.19366697 4196750 2882.5666 0.039165943 0.19419194 4196755 2883.3364 0.03115206 0.19464225 4196760 2883.9708 0.022925178 0.19501364 4196765 2884.4718 0.014741485 0.19530425 4196770 2884.8202 0.0068424532 0.19551462 4196775 2884.9527 -0.00055349222 0.19564755 4196780 2884.7895 -0.0072581843 0.19570775 4196785 2884.2414 -0.013119082 0.19570147 4196790 2883.23 -0.018022751 0.19563594 4196795 2881.7966 -0.02189671 0.19551884 4196800 2880.2251 -0.024709678 0.19535782 4196805 2879.0213 -0.026470238 0.19516051 4196810 2878.7173 -0.027223832 0.19493481 4196815 2879.6481 -0.027048336 0.19468938 4196820 2881.8211 -0.026048548 0.19443387 4196825 2884.892 -0.024349856 0.19417872 4196830 2888.246 -0.022091211 0.19393452 4196835 2891.1789 -0.019417972 0.19371099 4196840 2893.1363 -0.016475185 0.19351578 4196845 2893.9083 -0.013401601 0.1933536 4196850 2893.6666 -0.010324626 0.19322593 4196855 2892.8125 -0.0073563715 0.19313129 4196860 2891.7427 -0.0045910091 0.19306612 4196865 2890.7158 -0.0021034527 0.19302545 4196870 2889.8719 5.0994687e-05 0.19300354 4196875 2889.2842 0.0018363082 0.1929944 4196880 2888.9492 0.0032349429 0.1929922 4196885 2888.7381 0.0042467043 0.19299175 4196890 2888.3872 0.0048872444 0.19298858 4196895 2887.599 0.0051862094 0.19297879 4196900 2886.2175 0.0051852476 0.19295861 4196905 2884.3576 0.0049363382 0.19292417 4196910 2882.4065 0.0045007194 0.19287168 4196915 2880.9077 0.0039480579 0.19279806 4196920 2880.3926 0.0033550328 0.19270173 4196925 2881.2091 0.0028026322 0.19258344 4196930 2883.3848 0.0023720724 0.19244674 4196935 2886.5588 0.0021398994 0.19229791 4196940 2890.0316 0.0021729414 0.19214541 4196945 2892.9447 0.0025237935 0.19199866 4196950 2894.5465 0.0032273431 0.19186664 4196955 2894.4207 0.0042986102 0.19175662 4196960 2892.5654 0.0057319827 0.19167338 4196965 2889.3117 0.007501756 0.19161903 4196970 2885.1702 0.0095636187 0.19159338 4196975 2880.6991 0.011856763 0.19159444 4196980 2876.4365 0.014306629 0.19161901 4196985 2872.8776 0.016828387 0.19166317 4196990 2870.4502 0.019330949 0.19172299 4196995 2869.4684 0.021721135 0.19179508 4197000 2870.0594 0.023907627 0.19187722 Loop time of 0.979865 on 280 procs for 1000 steps with 62559 atoms Performance: 88.175 ns/day, 0.272 hours/ns, 1020.548 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68746 | 0.72858 | 0.76594 | 1.7 | 74.36 Neigh | 0.0084319 | 0.0092705 | 0.0099992 | 0.3 | 0.95 Comm | 0.08542 | 0.11671 | 0.16278 | 4.4 | 11.91 Output | 0.0052959 | 0.0055809 | 0.024064 | 1.5 | 0.57 Modify | 0.090252 | 0.11199 | 0.12623 | 1.7 | 11.43 Other | | 0.007734 | | | 0.79 Nlocal: 223.425 ave 245 max 199 min Histogram: 3 5 16 37 57 54 62 33 12 1 Nghost: 2134.03 ave 2212 max 2059 min Histogram: 3 18 35 46 47 40 51 16 16 8 Neighs: 20000.2 ave 22229 max 17441 min Histogram: 2 9 10 45 49 62 57 32 10 4 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5600052 Ave neighs/atom = 89.5163 Neighbor list builds = 16 Dangerous builds = 0 unfix 19 fix 20 all npt temp 2883.8 2500 1 iso 0 0 1 drag 1 #fix 20 all npt temp 2883.8 2500 0.1 thermo 10000 thermo_style custom step temp press ke pe etotal vol density run 2000000 Per MPI rank memory allocation (min/avg/max) = 7.554 | 7.561 | 7.564 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 4197000 2870.0594 -31.699417 23208.036 -520886.1 -497678.07 1038569.1 18.38838 4200000 2891.3217 -524.40128 23379.968 -521083.16 -497703.19 1038694.6 18.386158 4210000 2880.3058 194.06413 23290.891 -521025.28 -497734.39 1038279.5 18.393509 4220000 2881.707 -584.01992 23302.221 -521055.85 -497753.63 1038550.2 18.388714 4230000 2863.7481 270.13873 23157.001 -520970.44 -497813.44 1038218.5 18.394589 4240000 2883.138 -1184.2948 23313.793 -521155.55 -497841.75 1038671.8 18.386563 4250000 2894.1595 350.17808 23402.915 -521278.17 -497875.26 1037946.7 18.399406 4260000 2856.6499 -50.056906 23099.602 -521018.16 -497918.56 1038271.1 18.393658 4270000 2876.7912 363.82422 23262.471 -521212.72 -497950.25 1037882.9 18.400538 4280000 2875.6416 -417.80433 23253.175 -521227.81 -497974.63 1038094.9 18.396779 4290000 2862.4305 -67.59647 23146.346 -521152.16 -498005.81 1038169.5 18.395458 4300000 2867.9253 -12.413496 23190.779 -521233.19 -498042.41 1037894.5 18.400332 4310000 2870.3552 139.72728 23210.428 -521286 -498075.57 1037813.2 18.401774 4320000 2857.8676 183.42146 23109.449 -521230.44 -498120.99 1037851.8 18.40109 4330000 2859.6178 -56.430865 23123.602 -521286.56 -498162.95 1037834.9 18.401388 4340000 2853.4557 -227.83269 23073.774 -521266.84 -498193.07 1037848.8 18.401142 4350000 2854.7579 -56.134961 23084.303 -521300.16 -498215.86 1037759.1 18.402732 4360000 2855.7989 -17.623057 23092.721 -521350.95 -498258.23 1037642.4 18.404802 4370000 2856.2827 384.70508 23096.633 -521395.18 -498298.55 1037560.1 18.406262 4380000 2850.0923 -20.088135 23046.576 -521362.92 -498316.34 1037720.9 18.403411 4390000 2842.2225 913.60338 22982.939 -521343.18 -498360.24 1037168 18.413221 4400000 2853.2995 -1577.4929 23072.511 -521472.26 -498399.75 1038045.9 18.397648 4410000 2842.8393 306.90984 22987.927 -521434.71 -498446.78 1037253.6 18.411701 4420000 2862.0037 -756.74869 23142.895 -521611.73 -498468.83 1037569.6 18.406093 4430000 2838.8198 -310.57958 22955.424 -521462.25 -498506.82 1037698.6 18.403806 4440000 2844.0056 2.3123227 22997.358 -521537.24 -498539.88 1037502 18.407293 4450000 2834.5794 -213.58927 22921.135 -521497.95 -498576.81 1037421.1 18.408729 4460000 2835.3054 -645.94179 22927.006 -521567.21 -498640.21 1037577.1 18.40596 4470000 2823.3313 -55.52533 22830.18 -521471.65 -498641.47 1037519.6 18.406981 4480000 2829.0026 -116.14065 22876.04 -521545.26 -498669.22 1037391.7 18.40925 4490000 2822.5763 -74.943727 22824.075 -521535.44 -498711.36 1037359.7 18.409818 4500000 2827.5938 82.782168 22864.647 -521614.76 -498750.11 1037047.7 18.415357 4510000 2822.3508 -521.18304 22822.252 -521601.31 -498779.06 1037308.3 18.41073 4520000 2816.1581 -743.66733 22772.175 -521596.02 -498823.84 1037464.6 18.407956 4530000 2818.8566 -568.12804 22793.997 -521646.1 -498852.11 1037411.1 18.408906 4540000 2818.925 -491.0274 22794.55 -521698.61 -498904.06 1037193.3 18.412771 4550000 2815.4964 -140.93806 22766.825 -521704.45 -498937.62 1036907 18.417856 4560000 2809.04 -1.2495862 22714.617 -521693.46 -498978.84 1037097.6 18.414471 4570000 2811.3256 113.22915 22733.099 -521735.76 -499002.66 1036891.5 18.41813 4580000 2812.371 693.57932 22741.552 -521768.87 -499027.32 1036571.9 18.42381 4590000 2802.6254 363.94043 22662.747 -521746.89 -499084.14 1036733 18.420946 4600000 2809.5518 -297.66123 22718.756 -521831.94 -499113.18 1036796.4 18.41982 4610000 2808.9875 390.50774 22714.193 -521861.87 -499147.67 1036570.3 18.423838 4620000 2796.0399 -62.020041 22609.495 -521787.64 -499178.15 1036780.3 18.420107 4630000 2793.6621 -288.1028 22590.268 -521813.02 -499222.75 1036933.5 18.417385 4640000 2806.8374 -643.08819 22696.806 -521948.44 -499251.63 1036771.6 18.420261 4650000 2800.1391 -255.9553 22642.642 -521929.91 -499287.26 1036713.8 18.421289 4660000 2800.2942 -282.97021 22643.897 -521961.85 -499317.96 1036584.2 18.423591 4670000 2793.0143 665.85585 22585.029 -521935.23 -499350.2 1036360.8 18.427563 4680000 2790.6423 851.12153 22565.848 -521950.48 -499384.64 1036290.6 18.428811 4690000 2794.3289 -1175.1547 22595.659 -522044.21 -499448.55 1036883.4 18.418275 4700000 2789.9275 513.09289 22560.068 -522029.43 -499469.37 1036347.2 18.427805 4710000 2789.9144 41.359796 22559.963 -522068.04 -499508.08 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63.904063 20713.608 -524281.71 -503568.1 1031622.3 18.512205 5850000 2567.8666 -352.30889 20764.427 -524357.4 -503592.97 1031817.8 18.508698 5860000 2554.3053 -442.92755 20654.767 -524278.2 -503623.43 1031713.7 18.510566 5870000 2557.1723 24.844036 20677.95 -524346.91 -503668.96 1031570.1 18.513142 5880000 2561.9596 230.18468 20716.662 -524410.01 -503693.35 1031507.8 18.514259 5890000 2569.5522 60.214824 20778.057 -524499 -503720.95 1031416.6 18.515897 5900000 2552.51 1006.3502 20640.25 -524396.92 -503756.67 1030953.3 18.524217 5910000 2554.6453 -439.49537 20657.516 -524454.25 -503796.73 1031699.6 18.510818 5920000 2554.5363 60.204033 20656.635 -524490.6 -503833.96 1031449.7 18.515302 5930000 2547.5121 65.10998 20599.835 -524480.52 -503880.68 1031380.7 18.516542 5940000 2552.3365 108.55068 20638.847 -524547.02 -503908.18 1031240.4 18.51906 5950000 2557.7792 -495.69033 20682.858 -524628.27 -503945.41 1031247.6 18.51893 5960000 2546.9702 -314.07473 20595.453 -524573.7 -503978.24 1031231.1 18.519227 5970000 2546.466 657.91004 20591.376 -524618.85 -504027.47 1030878 18.525571 5980000 2542.0079 247.65366 20555.327 -524602.51 -504047.19 1031023.9 18.522949 5990000 2545.3032 -227.45401 20581.974 -524667.55 -504085.58 1031156.7 18.520564 6000000 2539.9738 329.78255 20538.879 -524665.57 -504126.69 1030862.5 18.525849 6010000 2524.5743 -114.35607 20414.355 -524558.83 -504144.48 1031161.9 18.52047 6020000 2530.4284 194.80737 20461.692 -524653.09 -504191.4 1030834.1 18.52636 6030000 2531.4781 22.966014 20470.18 -524705.49 -504235.31 1030905 18.525085 6040000 2514.3061 -402.35006 20331.323 -524579.51 -504248.19 1031142.7 18.520815 6050000 2529.5131 -489.6983 20454.291 -524743.49 -504289.2 1031143.7 18.520797 6060000 2527.0709 -461.08771 20434.542 -524747.05 -504312.51 1031099.6 18.521589 6070000 2524.3919 139.17515 20412.88 -524776.15 -504363.27 1030727.2 18.528281 6080000 2525.4016 -368.00601 20421.044 -524812.16 -504391.12 1030946 18.52435 6090000 2542.4651 -531.96403 20559.024 -524986.83 -504427.81 1030758.9 18.527712 6100000 2518.6426 -132.79425 20366.389 -524838.23 -504471.84 1030809.9 18.526794 6110000 2515.3338 -537.23307 20339.634 -524837.96 -504498.33 1030869.1 18.52573 6120000 2519.1217 73.166306 20370.263 -524899.17 -504528.91 1030634.8 18.529943 6130000 2514.0796 -165.89689 20329.492 -524908.42 -504578.93 1030532.1 18.53179 6140000 2512.5107 -146.93505 20316.805 -524927.95 -504611.14 1030630.8 18.530014 6150000 2509.1437 72.01105 20289.578 -524933.11 -504643.53 1030370.9 18.534688 6160000 2512.3332 262.31203 20315.37 -524998.42 -504683.05 1030210.4 18.537575 6170000 2503.7194 -160.77367 20245.716 -524953.33 -504707.61 1030495.9 18.53244 6180000 2505.4863 153.02945 20260.004 -525001.65 -504741.65 1030437 18.533499 6190000 2494.4271 1010.7512 20170.577 -524948.34 -504777.76 1030144.1 18.538768 6197000 2505.6007 68.36912 20260.929 -525073.05 -504812.12 1030324.9 18.535516 Loop time of 1912.58 on 280 procs for 2000000 steps with 62559 atoms Performance: 90.349 ns/day, 0.266 hours/ns, 1045.708 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1381.7 | 1465.9 | 1541.9 | 75.2 | 76.64 Neigh | 15.898 | 17.587 | 19.026 | 14.3 | 0.92 Comm | 170.18 | 233.77 | 316.67 | 190.7 | 12.22 Output | 0.021029 | 0.021465 | 0.049274 | 1.1 | 0.00 Modify | 157.8 | 180.54 | 205.26 | 69.7 | 9.44 Other | | 14.8 | | | 0.77 Nlocal: 223.425 ave 240 max 203 min Histogram: 8 12 17 28 48 45 32 58 25 7 Nghost: 2148.22 ave 2235 max 2061 min Histogram: 5 18 31 32 48 56 45 24 13 8 Neighs: 20024.7 ave 22109 max 17579 min Histogram: 5 6 22 36 40 53 60 40 13 5 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5606920 Ave neighs/atom = 89.6261 Neighbor list builds = 30467 Dangerous builds = 0 unfix 20 fix 21 all npt temp 2500 2500 1 iso 0 0 1 drag 1 #fix 21 all npt temp 2500 2500 0.1 thermo 1000 thermo_style custom step temp press ke pe etotal vol density run 50000 Per MPI rank memory allocation (min/avg/max) = 7.554 | 7.561 | 7.564 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 6197000 2505.6007 68.36912 20260.929 -525073.05 -504812.12 1030324.9 18.535516 6198000 2499.9246 306.4234 20215.031 -525026.94 -504811.91 1030126.2 18.539091 6199000 2502.3139 153.37619 20234.351 -525044.9 -504810.55 1030298.4 18.535993 6200000 2509.9928 -136.62561 20296.444 -525100.5 -504804.05 1030206.8 18.53764 6201000 2498.2692 132.84792 20201.645 -525006.82 -504805.18 1030389.6 18.534352 6202000 2498.2653 -678.2498 20201.613 -525014.34 -504812.73 1030573.6 18.531043 6203000 2497.673 -328.22609 20196.823 -525014.61 -504817.79 1030443.6 18.533381 6204000 2493.0968 -345.94595 20159.82 -524970.41 -504810.59 1030554.6 18.531384 6205000 2512.1671 -643.71505 20314.026 -525114.88 -504800.86 1030571 18.53109 6206000 2507.7432 -271.63742 20278.254 -525080.32 -504802.06 1030362 18.534848 6207000 2494.2346 -153.8962 20169.02 -524976.17 -504807.15 1030431.1 18.533605 6208000 2497.949 -294.46917 20199.055 -525010.29 -504811.23 1030294.7 18.53606 6209000 2494.4344 162.40491 20170.635 -524982.15 -504811.52 1030296.3 18.536031 6210000 2506.7517 -400.56012 20270.236 -525085.25 -504815.01 1030430.4 18.533618 6211000 2500.4911 659.72707 20219.611 -525032.36 -504812.74 1030062 18.540247 6212000 2495.8313 721.05589 20181.932 -524991.33 -504809.39 1030072.4 18.540059 6213000 2494.1044 7.8620991 20167.967 -524970.21 -504802.24 1030405.3 18.534069 6214000 2499.0416 -203.12558 20207.891 -525003.79 -504795.9 1030417.5 18.53385 6215000 2503.4232 116.20384 20243.321 -525039.16 -504795.84 1030372.3 18.534663 6216000 2493.37 371.53486 20162.029 -524961.48 -504799.45 1030275.1 18.536412 6217000 2494.9748 242.83246 20175.005 -524979.27 -504804.26 1030285.3 18.536227 6218000 2496.5382 29.958369 20187.648 -524995.08 -504807.43 1030378.9 18.534544 6219000 2497.5446 291.97367 20195.785 -525001.73 -504805.94 1030348.6 18.53509 6220000 2507.0477 -312.83 20272.63 -525076.85 -504804.22 1030345 18.535153 6221000 2496.7523 -140.90744 20189.379 -524997.66 -504808.28 1030421.2 18.533783 6222000 2507.7455 78.230078 20278.272 -525087.09 -504808.81 1030126.9 18.539079 6223000 2507.2844 313.87498 20274.544 -525093.36 -504818.81 1030073.6 18.540038 6224000 2499.2084 674.86105 20209.239 -525029.71 -504820.47 1030021.9 18.540968 6225000 2509.2295 -66.131921 20290.272 -525112.68 -504822.41 1030292.7 18.536095 6226000 2513.5626 -291.33111 20325.311 -525145.34 -504820.03 1030198 18.537798 6227000 2499.2253 845.47579 20209.376 -525026.57 -504817.19 1029899 18.54318 6228000 2499.788 71.711919 20213.926 -525027.72 -504813.79 1030383.7 18.534458 6229000 2496.7519 555.38718 20189.375 -524995.74 -504806.37 1030191.6 18.537913 6230000 2497.5214 1092.5898 20195.598 -524998.58 -504802.98 1029851.6 18.544034 6231000 2496.5253 172.78419 20187.543 -524994.29 -504806.75 1030327.7 18.535465 6232000 2503.8534 67.603264 20246.8 -525057.23 -504810.43 1030261.1 18.536663 6233000 2507.1017 -129.75156 20273.067 -525084.68 -504811.61 1030316.6 18.535664 6234000 2507.7289 44.319968 20278.138 -525084.94 -504806.8 1030107.2 18.539433 6235000 2497.5198 283.20135 20195.585 -525008.01 -504812.43 1030255.2 18.53677 6236000 2496.9201 111.73498 20190.735 -525008.28 -504817.55 1030210.4 18.537576 6237000 2502.4125 405.7777 20235.148 -525060.53 -504825.38 1030181.9 18.538089 6238000 2488.3814 253.4081 20121.689 -524948.04 -504826.35 1030272.9 18.536452 6239000 2497.23 -39.020966 20193.242 -525010.57 -504817.32 1030281.9 18.536289 6240000 2498.7989 298.11188 20205.928 -525016.34 -504810.42 1030338.4 18.535273 6241000 2497.5356 334.07414 20195.712 -525001.14 -504805.43 1030265.3 18.536588 6242000 2506.7801 -124.07965 20270.466 -525072.42 -504801.95 1030338.6 18.53527 6243000 2495.9259 -188.25627 20182.696 -524989.98 -504807.29 1030448.4 18.533294 6244000 2497.6798 -533.03211 20196.879 -525006.26 -504809.39 1030592.3 18.530706 6245000 2481.9164 -430.18378 20069.412 -524876.11 -504806.7 1030680.5 18.529121 6246000 2502.8667 -374.98597 20238.822 -525042.54 -504803.72 1030402.7 18.534116 6247000 2499.2086 -76.438877 20209.241 -525014.49 -504805.25 1030397.4 18.534211 Loop time of 48.0246 on 280 procs for 50000 steps with 62559 atoms Performance: 89.954 ns/day, 0.267 hours/ns, 1041.134 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.754 | 36.9 | 38.85 | 12.4 | 76.83 Neigh | 0.37456 | 0.41511 | 0.44818 | 2.3 | 0.86 Comm | 4.2167 | 5.8499 | 7.9986 | 32.2 | 12.18 Output | 0.0050604 | 0.0051678 | 0.01164 | 0.5 | 0.01 Modify | 3.8939 | 4.4807 | 5.0622 | 12.6 | 9.33 Other | | 0.3741 | | | 0.78 Nlocal: 223.425 ave 240 max 203 min Histogram: 4 12 22 31 48 43 36 47 29 8 Nghost: 2146.96 ave 2233 max 2061 min Histogram: 6 16 33 38 43 53 41 24 19 7 Neighs: 20028.5 ave 22090 max 17620 min Histogram: 3 9 15 41 50 44 61 39 14 4 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5607967 Ave neighs/atom = 89.6428 Neighbor list builds = 720 Dangerous builds = 0 #compute myRDFW_W_4 all rdf 50 1 1 #fix 401 W ave/time 100 1 100 c_myRDFW_W_4[*] file tmp4_W.rdf mode vector compute myRDFall_4 all rdf 50 fix 416 all ave/time 100 1 100 c_myRDFall_4[*] file tmp4_all.rdf mode vector #compute msd4_W W msd com no compute msd4_all all msd com no #compute vacf4_W W vacf compute vacf4_all all vacf #fix 4 W vector 1 c_vacf4_W[4] #variable vacf_W equal dt*trap(f_4) fix 9 all vector 1 c_vacf4_all[4] variable vacf_all equal dt*trap(f_9) thermo_style custom step temp v_vacf_all c_msd4_all[4] thermo 5 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.15537 ghost atom cutoff = 9.15537 binsize = 4.57768, bins = 23 23 23 6 neighbor lists, perpetual/occasional/extra = 1 5 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (4) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (5) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (6) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 7.541 | 7.548 | 7.551 Mbytes Step Temp v_vacf_all c_msd4_all[4] 6247000 2499.2086 0 2.1301027e-32 6247005 2504.4909 0.16899974 0.00084733697 6247010 2509.3292 0.33447192 0.0033742463 6247015 2513.334 0.4928274 0.0075303087 6247020 2516.2181 0.64070985 0.013229302 6247025 2517.8132 0.775096 0.020351702 6247030 2518.0585 0.89337982 0.028748251 6247035 2516.9932 0.99343781 0.038244417 6247040 2514.7614 1.0736741 0.048645533 6247045 2511.6138 1.1330455 0.059742442 6247050 2507.8965 1.1710676 0.071317432 6247055 2504.0206 1.1878041 0.08315032 6247060 2500.41 1.1838412 0.095024464 6247065 2497.4406 1.1602483 0.1067325 6247070 2495.3903 1.1185266 0.11808153 6247075 2494.4135 1.0605482 0.12889757 6247080 2494.5323 0.98848624 0.13902913 6247085 2495.6293 0.9047402 0.1483498 6247090 2497.4454 0.81185895 0.15675979 6247095 2499.5943 0.71246373 0.16418659 6247100 2501.6293 0.60917415 0.1705846 6247105 2503.161 0.50453885 0.17593395 6247110 2503.9779 0.40097223 0.18023871 6247115 2504.1044 0.30069809 0.18352483 6247120 2503.7611 0.20570057 0.18583789 6247125 2503.2349 0.11768343 0.18724086 6247130 2502.7298 0.038039025 0.18781164 6247135 2502.2864 -0.032171842 0.18764024 6247140 2501.8053 -0.092228644 0.18682549 6247145 2501.1418 -0.14174902 0.18547145 6247150 2500.2061 -0.180677 0.18368369 6247155 2499.0218 -0.20926265 0.181566 6247160 2497.7227 -0.22803386 0.17921751 6247165 2496.4911 -0.23776122 0.17673035 6247170 2495.4881 -0.2394171 0.17418785 6247175 2494.8268 -0.23413027 0.17166306 6247180 2494.5892 -0.22313726 0.16921767 6247185 2494.8356 -0.20773215 0.16690132 6247190 2495.5818 -0.18921695 0.16475133 6247195 2496.7745 -0.16885489 0.16279294 6247200 2498.2777 -0.14782813 0.1610398 6247205 2499.8711 -0.12720106 0.15949471 6247210 2501.2763 -0.10788996 0.15815069 6247215 2502.2225 -0.090640015 0.15699219 6247220 2502.5303 -0.076009758 0.15599658 6247225 2502.1686 -0.064363251 0.15513586 6247230 2501.2551 -0.055869804 0.15437854 6247235 2500.0152 -0.050511305 0.15369169 6247240 2498.7261 -0.04809693 0.15304298 6247245 2497.6654 -0.048284585 0.15240267 6247250 2497.0476 -0.050607791 0.15174537 6247255 2496.9619 -0.054506419 0.15105151 6247260 2497.3431 -0.059359688 0.15030824 6247265 2497.9976 -0.06451982 0.1495099 6247270 2498.6789 -0.069344699 0.14865781 6247275 2499.1763 -0.073228132 0.14775973 6247280 2499.3746 -0.07562682 0.14682907 6247285 2499.2574 -0.076083367 0.14588396 6247290 2498.8786 -0.0742448 0.14494628 6247295 2498.3304 -0.06987595 0.14404056 6247300 2497.7148 -0.06286711 0.14319275 6247305 2497.134 -0.053235902 0.14242903 6247310 2496.712 -0.041123739 0.14177468 6247315 2496.6031 -0.026787545 0.14125308 6247320 2496.9446 -0.010587408 0.14088488 6247325 2497.7746 0.0070291578 0.1406873 6247330 2498.9875 0.025545843 0.1406734 6247335 2500.3654 0.044398573 0.14085132 6247340 2501.6509 0.062998353 0.14122359 6247345 2502.6048 0.080755285 0.14178657 6247350 2503.0474 0.097102899 0.14253027 6247355 2502.9025 0.11152167 0.14343838 6247360 2502.2353 0.12356034 0.14448876 6247365 2501.2553 0.13285383 0.14565436 6247370 2500.2576 0.13913672 0.14690444 6247375 2499.511 0.14225198 0.14820619 6247380 2499.142 0.14215487 0.1495262 6247385 2499.0833 0.13891254 0.15083183 6247390 2499.1314 0.13269946 0.15209216 6247395 2499.0781 0.12378906 0.1532786 6247400 2498.8322 0.11254192 0.15436547 6247405 2498.4615 0.099391071 0.15533058 6247410 2498.1283 0.084824943 0.15615606 6247415 2497.9627 0.069368463 0.1568291 6247420 2497.9527 0.053563027 0.15734257 6247425 2497.9329 0.03794629 0.15769514 6247430 2497.6863 0.023032499 0.15789093 6247435 2497.083 0.0092938891 0.15793883 6247440 2496.1508 -0.0028562199 0.15785176 6247445 2495.0485 -0.013078063 0.15764605 6247450 2493.9933 -0.021117234 0.15734085 6247455 2493.2081 -0.02681292 0.15695751 6247460 2492.8933 -0.030101953 0.15651887 6247465 2493.1911 -0.031018503 0.15604852 6247470 2494.1388 -0.029689694 0.15557001 6247475 2495.641 -0.026327613 0.15510599 6247480 2497.4779 -0.021218403 0.15467737 6247485 2499.3421 -0.014709132 0.15430238 6247490 2500.9022 -0.0071930463 0.15399567 6247495 2501.8988 0.0009064085 0.15376748 6247500 2502.2401 0.0091524705 0.15362305 6247505 2502.0453 0.017112427 0.15356239 6247510 2501.5907 0.024374936 0.15358061 6247515 2501.1718 0.030566529 0.15366868 6247520 2500.9692 0.035366442 0.1538143 6247525 2500.996 0.038519014 0.15400274 6247530 2501.1253 0.039843034 0.15421744 6247535 2501.1565 0.039237561 0.15444051 6247540 2500.897 0.036684026 0.15465318 6247545 2500.2615 0.032244922 0.15483627 6247550 2499.341 0.02605963 0.15497088 6247555 2498.3589 0.018337912 0.15503931 6247560 2497.5408 0.0093516256 0.15502616 6247565 2496.9989 -0.00057522338 0.1549193 6247570 2496.7141 -0.011078059 0.15471055 6247575 2496.6026 -0.021764861 0.15439598 6247580 2496.5844 -0.032230598 0.15397589 6247585 2496.6137 -0.042072432 0.15345474 6247590 2496.6985 -0.050905103 0.15284086 6247595 2496.8994 -0.05837576 0.15214621 6247600 2497.296 -0.064177364 0.15138598 6247605 2497.9448 -0.068060101 0.15057824 6247610 2498.855 -0.069840563 0.14974326 6247615 2499.9995 -0.069408474 0.1489029 6247620 2501.3482 -0.066730628 0.14807977 6247625 2502.8867 -0.061851845 0.14729648 6247630 2504.5875 -0.054892842 0.14657491 6247635 2506.3416 -0.046045091 0.14593555 6247640 2507.9226 -0.035563012 0.14539679 6247645 2509.0438 -0.023754106 0.14497406 6247650 2509.4832 -0.010967508 0.14467903 6247655 2509.1884 0.0024187545 0.14451889 6247660 2508.2743 0.016011528 0.14449618 6247665 2506.9111 0.029416759 0.14460893 6247670 2505.1928 0.042253453 0.14485108 6247675 2503.0915 0.054166578 0.14521282 6247680 2500.5311 0.064838348 0.14568083 6247685 2497.5353 0.073997512 0.14623856 6247690 2494.3544 0.081426548 0.14686674 6247695 2491.4664 0.086966768 0.14754423 6247700 2489.425 0.090521489 0.14824936 6247705 2488.6422 0.092057226 0.14896125 6247710 2489.2364 0.091602793 0.14966099 6247715 2491.0147 0.089246377 0.15033221 6247720 2493.5671 0.085130849 0.15096122 6247725 2496.4022 0.07944755 0.15153682 6247730 2499.0746 0.072428649 0.15204985 6247735 2501.2821 0.064338219 0.15249296 6247740 2502.9066 0.05546234 0.15286047 6247745 2503.9629 0.046098537 0.1531485 6247750 2504.492 0.036544997 0.15335511 6247755 2504.4992 0.027090129 0.15348047 6247760 2503.9829 0.018003127 0.15352663 6247765 2503.0248 0.0095259314 0.15349738 6247770 2501.8512 0.0018665769 0.15339798 6247775 2500.7891 -0.0048061498 0.15323514 6247780 2500.123 -0.010366611 0.15301702 6247785 2499.9596 -0.014734632 0.15275325 6247790 2500.2043 -0.01787603 0.15245462 6247795 2500.6585 -0.0198014 0.15213256 6247800 2501.1521 -0.020563362 0.15179849 6247805 2501.6001 -0.020252468 0.15146321 6247810 2501.9566 -0.018991917 0.15113658 6247815 2502.1476 -0.016931194 0.15082728 6247820 2502.0709 -0.014238761 0.15054247 6247825 2501.6576 -0.011094119 0.1502875 6247830 2500.9297 -0.007679723 0.15006559 6247835 2500.0176 -0.0041732843 0.14987772 6247840 2499.1423 -0.00074088415 0.14972277 6247845 2498.5675 0.0024688611 0.14959791 6247850 2498.5191 0.0053295665 0.14949909 6247855 2499.0969 0.0077408993 0.14942173 6247860 2500.2413 0.0096315306 0.14936118 6247865 2501.7774 0.010961049 0.14931296 6247870 2503.4713 0.011720375 0.14927298 6247875 2505.0483 0.011930438 0.14923749 6247880 2506.2081 0.01163922 0.14920305 6247885 2506.6952 0.010917666 0.14916625 6247890 2506.4055 0.0098550336 0.14912348 6247895 2505.4714 0.0085539568 0.14907084 6247900 2504.264 0.0071253406 0.14900441 6247905 2503.2897 0.0056832508 0.14892091 6247910 2503.009 0.004340011 0.14881864 6247915 2503.6599 0.003201585 0.14869827 6247920 2505.1662 0.0023632545 0.14856318 6247925 2507.1635 0.0019056978 0.14841931 6247930 2509.1165 0.0018916981 0.1482744 6247935 2510.4783 0.0023637612 0.148137 6247940 2510.8392 0.0033428345 0.14801528 6247945 2510.0228 0.004828044 0.14791611 6247950 2508.0988 0.0067972449 0.14784445 6247955 2505.3237 0.0092081386 0.14780322 6247960 2502.0458 0.011999769 0.14779348 6247965 2498.6361 0.015094294 0.14781485 6247970 2495.4602 0.01839906 0.14786586 6247975 2492.872 0.021809178 0.14794439 6247980 2491.1953 0.025210771 0.14804801 6247985 2490.6645 0.028484816 0.1481743 6247990 2491.3454 0.031511468 0.14832115 6247995 2493.0886 0.034174696 0.14848689 6248000 2495.5519 0.036367039 0.1486701 Loop time of 0.979268 on 280 procs for 1000 steps with 62559 atoms Performance: 88.229 ns/day, 0.272 hours/ns, 1021.171 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68896 | 0.73676 | 0.77546 | 1.7 | 75.24 Neigh | 0.0072019 | 0.0080789 | 0.0087355 | 0.3 | 0.82 Comm | 0.082051 | 0.11568 | 0.1656 | 4.6 | 11.81 Output | 0.0054881 | 0.0057387 | 0.025495 | 1.6 | 0.59 Modify | 0.085166 | 0.10544 | 0.11513 | 1.4 | 10.77 Other | | 0.007572 | | | 0.77 Nlocal: 223.425 ave 240 max 200 min Histogram: 3 6 12 23 52 38 44 50 41 11 Nghost: 2147.61 ave 2243 max 2063 min Histogram: 5 25 30 44 54 46 33 26 14 3 Neighs: 20025.8 ave 22762 max 17290 min Histogram: 2 8 19 43 63 68 60 13 3 1 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5607220 Ave neighs/atom = 89.6309 Neighbor list builds = 14 Dangerous builds = 0 unfix 21 fix 22 all npt temp 2500 1100 1 iso 0 0 1 drag 1 #fix 22 all npt temp 2500 1100 0.1 thermo 10000 thermo_style custom step temp press ke pe etotal vol density run 2000000 Per MPI rank memory allocation (min/avg/max) = 8.686 | 8.692 | 8.696 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 6248000 2495.5519 54.352798 20179.672 -524985.55 -504805.88 1030368.8 18.534726 6250000 2497.6393 -425.9724 20196.551 -525017.64 -504821.09 1030445.9 18.533339 6260000 2496.2027 -0.7931576 20184.934 -525134.82 -504949.89 1030152.4 18.538619 6270000 2478.9252 -535.10197 20045.224 -525128.77 -505083.54 1030317.8 18.535643 6280000 2473.3062 115.191 19999.788 -525192.22 -505192.44 1029961.9 18.542048 6290000 2471.7404 8.0044681 19987.126 -525324.43 -505337.3 1029688.6 18.54697 6300000 2466.2409 -604.54865 19942.656 -525404.01 -505461.36 1029921.8 18.542771 6310000 2456.2312 -243.6937 19861.715 -525439.92 -505578.21 1029498.7 18.55039 6320000 2450.9802 370.28596 19819.254 -525527.69 -505708.44 1029110.9 18.557381 6330000 2439.3246 -416.09688 19725.003 -525553.12 -505828.12 1029401.2 18.552149 6340000 2432.7323 -390.42506 19671.696 -525630.89 -505959.19 1029317.4 18.553658 6350000 2429.5264 -280.60836 19645.773 -525733.95 -506088.18 1029095.6 18.557658 6360000 2424.2 -20.056068 19602.702 -525837.51 -506234.81 1028648.5 18.565723 6370000 2411.9593 112.53968 19503.721 -525854.1 -506350.38 1028570.1 18.567138 6380000 2407.0509 25.233536 19464.03 -525949.34 -506485.31 1028441.6 18.569459 6390000 2393.4377 335.91963 19353.951 -525946.77 -506592.82 1028435.1 18.569575 6400000 2390.1288 -450.10067 19327.194 -526054.97 -506727.78 1028432.9 18.569616 6410000 2373.7413 44.935707 19194.68 -526058.09 -506863.41 1028111.5 18.57542 6420000 2384.6699 -279.38424 19283.052 -526265.01 -506981.95 1027984.5 18.577715 6430000 2370.6934 122.3354 19170.034 -526262.05 -507092.02 1027904.3 18.579165 6440000 2370.6818 -244.9789 19169.94 -526400.43 -507230.49 1027773 18.581538 6450000 2361.8684 379.23587 19098.673 -526454.52 -507355.85 1027448.9 18.5874 6460000 2353.5348 1072.8683 19031.285 -526503 -507471.72 1027061.9 18.594403 6470000 2343.9821 -454.37336 18954.039 -526564.91 -507610.87 1027527 18.585987 6480000 2332.3005 -73.702715 18859.579 -526591.31 -507731.73 1027237.4 18.591227 6490000 2328.5531 -47.802621 18829.277 -526690.41 -507861.13 1027097.6 18.593758 6500000 2325.2481 326.74983 18802.552 -526796.74 -507994.19 1026796.3 18.599214 6510000 2323.7112 18.513669 18790.124 -526909.6 -508119.47 1026613.3 18.602528 6520000 2306.9591 19.43168 18654.662 -526894.82 -508240.16 1026648.7 18.601887 6530000 2309.3905 -182.5813 18674.323 -527035.25 -508360.93 1026644 18.601972 6540000 2299.7461 -47.553195 18596.336 -527086.24 -508489.9 1026377 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8180000 1146.1396 -23.131395 9267.9781 -537851.43 -528583.46 1007239.5 18.960339 8190000 1143.1582 -109.52555 9243.8704 -537945.43 -528701.56 1007146.1 18.962099 8200000 1134.7128 -173.678 9175.578 -537993.13 -528817.55 1007090.4 18.963148 8210000 1125.6234 247.14693 9102.0791 -538039.28 -528937.2 1006854 18.9676 8220000 1121.7767 -382.76675 9070.9739 -538126.88 -529055.9 1006903.7 18.966664 8230000 1113.5169 5.2314735 9004.1828 -538177.59 -529173.4 1006705 18.970407 8240000 1105.111 90.495988 8936.2104 -538229.35 -529293.14 1006562.1 18.973099 8248000 1096.8748 -29.587647 8869.6105 -538257.71 -529388.1 1006592.1 18.972535 Loop time of 1975.36 on 280 procs for 2000000 steps with 62559 atoms Performance: 87.478 ns/day, 0.274 hours/ns, 1012.473 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1416.7 | 1511.1 | 1581.5 | 77.2 | 76.50 Neigh | 8.5769 | 9.497 | 10.266 | 11.2 | 0.48 Comm | 174.08 | 236.9 | 326.17 | 196.7 | 11.99 Output | 0.021431 | 0.021941 | 0.049673 | 1.1 | 0.00 Modify | 180.78 | 202.49 | 234.11 | 69.0 | 10.25 Other | | 15.32 | | | 0.78 Nlocal: 223.425 ave 240 max 199 min Histogram: 8 7 9 23 45 42 40 42 43 21 Nghost: 2174.51 ave 2280 max 2086 min Histogram: 13 29 31 32 63 38 29 23 18 4 Neighs: 20111.7 ave 23212 max 17066 min Histogram: 3 7 20 40 72 63 45 26 3 1 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5631280 Ave neighs/atom = 90.0155 Neighbor list builds = 16243 Dangerous builds = 0 unfix 22 fix 23 all npt temp 1100 1100 1 iso 0 0 1 drag 1 #fix 23 all npt temp 1100 1100 0.1 thermo 1000 thermo_style custom step temp press ke pe etotal vol density run 50000 Per MPI rank memory allocation (min/avg/max) = 8.686 | 8.693 | 8.697 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 8248000 1096.8748 -29.587647 8869.6105 -538257.71 -529388.1 1006592.1 18.972535 8249000 1098.4834 -163.95741 8882.6185 -538274.64 -529392.02 1006595.4 18.972472 8250000 1099.676 -284.25184 8892.2616 -538291.44 -529399.18 1006607.1 18.972251 8251000 1096.3642 154.23423 8865.4817 -538269.46 -529403.98 1006525.6 18.973789 8252000 1098.648 260.42459 8883.9488 -538289.74 -529405.79 1006447.7 18.975256 8253000 1101.6897 21.927151 8908.5453 -538313.89 -529405.34 1006489.7 18.974464 8254000 1099.0132 -451.19637 8886.9024 -538292.8 -529405.9 1006678.8 18.970901 8255000 1100.1244 -57.108528 8895.8877 -538301.9 -529406.02 1006554.3 18.973248 8256000 1103.2257 -28.204464 8920.9659 -538326.55 -529405.59 1006484.9 18.974556 8257000 1097.2114 -181.81448 8872.3326 -538277.94 -529405.6 1006592.5 18.972528 8258000 1100.5923 -5.8047206 8899.6715 -538305.45 -529405.78 1006546.6 18.973393 8259000 1097.7824 222.02129 8876.9494 -538282.57 -529405.62 1006451.7 18.97518 8260000 1098.196 221.99208 8880.2946 -538286.34 -529406.04 1006436.9 18.97546 8261000 1100.8349 11.0746 8901.6329 -538308.49 -529406.85 1006475.1 18.97474 8262000 1097.5817 -82.8648 8875.3267 -538281.8 -529406.47 1006569.3 18.972964 8263000 1100.7837 92.151408 8901.2191 -538306.15 -529404.93 1006478.7 18.974672 8264000 1096.7754 147.02463 8868.8066 -538273.08 -529404.28 1006472 18.974799 8265000 1102.4955 144.1796 8915.0613 -538319.42 -529404.35 1006443.7 18.975332 8266000 1096.9864 251.8698 8870.5131 -538274.4 -529403.88 1006429.2 18.975606 8267000 1101.454 -359.05028 8906.6393 -538310.64 -529404 1006637.6 18.971677 8268000 1098.7743 -59.339971 8884.9704 -538289.84 -529404.87 1006537.2 18.973569 8269000 1099.7548 -107.56455 8892.8988 -538298.29 -529405.39 1006576.6 18.972827 8270000 1102.5315 255.26081 8915.3519 -538321.48 -529406.13 1006409.5 18.975977 8271000 1098.6955 -4.7549236 8884.333 -538291.2 -529406.87 1006467.2 18.974889 8272000 1102.439 -756.06465 8914.6045 -538321.33 -529406.73 1006732.9 18.969882 8273000 1099.7972 354.49276 8893.2416 -538299.72 -529406.48 1006368.3 18.976755 8274000 1102.6138 60.536715 8916.018 -538322.42 -529406.4 1006498.3 18.974302 8275000 1099.4248 -172.38447 8890.2308 -538296.8 -529406.57 1006587.5 18.972622 8276000 1098.5779 70.044496 8883.3822 -538289.23 -529405.85 1006517.6 18.973939 8277000 1102.747 -262.94251 8917.0946 -538322.65 -529405.56 1006603.2 18.972325 8278000 1100.4543 -245.15922 8898.5556 -538303.74 -529405.18 1006592.9 18.972519 8279000 1096.9236 368.07959 8870.0054 -538275.5 -529405.5 1006400.8 18.976141 8280000 1098.7824 -33.335263 8885.0363 -538290.75 -529405.72 1006551.6 18.973297 8281000 1096.789 292.13735 8868.9167 -538273.98 -529405.06 1006409.1 18.975985 8282000 1099.5935 224.66164 8891.5948 -538296.8 -529405.21 1006418.4 18.975809 8283000 1100.7277 -150.70739 8900.7661 -538306.26 -529405.49 1006574.2 18.972872 8284000 1100.4567 -224.09384 8898.5745 -538304.05 -529405.47 1006605 18.97229 8285000 1102.2902 -106.50178 8913.4013 -538318.97 -529405.57 1006565.5 18.973036 8286000 1097.0309 -354.7663 8870.8725 -538276.21 -529405.34 1006635.9 18.971708 8287000 1101.6632 -48.111198 8908.3312 -538313.32 -529404.99 1006524.9 18.973802 8288000 1099.1488 -282.44695 8887.9991 -538292.88 -529404.88 1006611.1 18.972176 8289000 1097.9875 345.81985 8878.6084 -538284.8 -529406.19 1006371.1 18.9767 8290000 1095.8111 -41.938849 8861.0093 -538267.82 -529406.81 1006608.8 18.972219 8291000 1097.4576 321.2874 8874.3232 -538280.55 -529406.22 1006393.2 18.976284 8292000 1098.4818 438.82726 8882.6051 -538289.19 -529406.58 1006351.1 18.977078 8293000 1097.9099 -336.38836 8877.9807 -538284.28 -529406.3 1006650.8 18.971428 8294000 1099.7201 -78.126144 8892.6183 -538299.11 -529406.49 1006574.9 18.972858 8295000 1101.8389 -3.9084639 8909.7512 -538316.81 -529407.06 1006501.8 18.974237 8296000 1103.2299 -68.079172 8920.9992 -538329.11 -529408.11 1006542.3 18.973473 8297000 1099.1469 125.2091 8887.9835 -538297.34 -529409.36 1006438.3 18.975434 8298000 1095.5703 -231.45041 8859.0625 -538268.42 -529409.36 1006629.4 18.971831 Loop time of 49.2486 on 280 procs for 50000 steps with 62559 atoms Performance: 87.718 ns/day, 0.274 hours/ns, 1015.258 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.883 | 38.498 | 40.636 | 14.3 | 78.17 Neigh | 0.010735 | 0.012332 | 0.014018 | 0.5 | 0.03 Comm | 3.9782 | 5.9114 | 8.4731 | 36.6 | 12.00 Output | 0.0051541 | 0.0079967 | 0.0152 | 1.6 | 0.02 Modify | 3.9234 | 4.4162 | 5.4085 | 13.0 | 8.97 Other | | 0.4025 | | | 0.82 Nlocal: 223.425 ave 247 max 199 min Histogram: 4 14 15 56 46 34 64 45 1 1 Nghost: 2175.66 ave 2271 max 2088 min Histogram: 13 25 27 42 41 51 33 16 23 9 Neighs: 20111 ave 23521 max 17640 min Histogram: 10 15 41 57 65 55 26 9 1 1 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5631077 Ave neighs/atom = 90.0123 Neighbor list builds = 21 Dangerous builds = 0 #compute myRDFW_W_5 all rdf 50 1 1 #fix 501 W ave/time 100 1 100 c_myRDFW_W_5[*] file tmp5_W.rdf mode vector compute myRDFall_5 all rdf 50 fix 516 all ave/time 100 1 100 c_myRDFall_5[*] file tmp5_all.rdf mode vector #compute msd5_W W msd com no compute msd5_all all msd com no #compute vacf5_W W vacf compute vacf5_all all vacf #fix 4 W vector 1 c_vacf5_W[4] #variable vacf_W equal dt*trap(f_4) fix 9 all vector 1 c_vacf5_all[4] variable vacf_all equal dt*trap(f_9) thermo_style custom step temp v_vacf_all c_msd5_all[4] thermo 5 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.15537 ghost atom cutoff = 9.15537 binsize = 4.57768, bins = 22 22 22 7 neighbor lists, perpetual/occasional/extra = 1 6 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (4) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (5) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (6) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (7) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 8.291 | 8.298 | 8.301 Mbytes Step Temp v_vacf_all c_msd5_all[4] 8298000 1095.5703 0 1.8428686e-32 8298005 1096.8018 0.074044631 0.00037120253 8298010 1098.261 0.14639732 0.0014770112 8298015 1099.73 0.21538265 0.0032931031 8298020 1101.0304 0.27942824 0.00577882 8298025 1102.0537 0.33711184 0.0088782507 8298030 1102.7626 0.38720249 0.012521847 8298035 1103.1663 0.42869412 0.016628499 8298040 1103.2879 0.46083073 0.021107947 8298045 1103.144 0.48312225 0.025863399 8298050 1102.7436 0.49535115 0.030794232 8298055 1102.1014 0.49756999 0.035798699 8298060 1101.2518 0.49009054 0.040776583 8298065 1100.258 0.47346542 0.045631741 8298070 1099.2136 0.44846308 0.050274471 8298075 1098.2384 0.41603735 0.054623657 8298080 1097.4659 0.37729259 0.05860862 8298085 1097.0218 0.33344597 0.062170648 8298090 1096.9958 0.28578794 0.065264139 8298095 1097.4187 0.23564234 0.067857311 8298100 1098.2512 0.1843272 0.069932421 8298105 1099.3915 0.13311732 0.071485495 8298110 1100.6959 0.083209836 0.072525595 8298115 1102.0047 0.035693657 0.073073671 8298120 1103.1637 -0.0084764005 0.073161115 8298125 1104.0382 -0.048500163 0.072828067 8298130 1104.5215 -0.083746893 0.072121586 8298135 1104.5419 -0.11376405 0.071093732 8298140 1104.0717 -0.13827993 0.069799636 8298145 1103.1344 -0.1572003 0.068295622 8298150 1101.8094 -0.17059938 0.066637444 8298155 1100.2333 -0.1787055 0.064878706 8298160 1098.5953 -0.18188243 0.063069518 8298165 1097.1175 -0.18060692 0.061255441 8298170 1096.0167 -0.17544384 0.059476727 8298175 1095.4544 -0.16701983 0.057767834 8298180 1095.4911 -0.15599646 0.05615716 8298185 1096.067 -0.14304396 0.054666923 8298190 1097.0188 -0.12881636 0.05331315 8298195 1098.1268 -0.11392877 0.052105784 8298200 1099.1725 -0.098937606 0.051048935 8298205 1099.9866 -0.084324362 0.050141327 8298210 1100.4754 -0.070483468 0.049376964 8298215 1100.6243 -0.05771451 0.048745992 8298220 1100.4825 -0.046218952 0.048235705 8298225 1100.1391 -0.036101278 0.047831629 8298230 1099.6995 -0.0273743 0.047518604 8298235 1099.2669 -0.019968199 0.047281785 8298240 1098.9297 -0.013742766 0.047107538 8298245 1098.7499 -0.0085021272 0.046984167 8298250 1098.7562 -0.0040112052 0.046902477 8298255 1098.9421 -1.3053154e-05 0.046856115 8298260 1099.2722 0.0037537034 0.046841712 8298265 1099.6921 0.0075380884 0.046858794 8298270 1100.1411 0.011561396 0.046909512 8298275 1100.5651 0.016003882 0.046998206 8298280 1100.9294 0.020994116 0.047130834 8298285 1101.2213 0.026601401 0.047314344 8298290 1101.4408 0.032831541 0.047556007 8298295 1101.5856 0.039626056 0.047862762 8298300 1101.6403 0.046864763 0.048240579 8298305 1101.5763 0.05437153 0.04869385 8298310 1101.3598 0.061922828 0.049224834 8298315 1100.9665 0.069258599 0.049833187 8298320 1100.3984 0.076094869 0.050515599 8298325 1099.6979 0.08213747 0.051265603 8298330 1098.9531 0.087096263 0.052073559 8298335 1098.2885 0.09069927 0.052926864 8298340 1097.8379 0.092706099 0.053810345 8298345 1097.7057 0.092920117 0.054706816 8298350 1097.9274 0.091198843 0.055597708 8298355 1098.4482 0.087462147 0.056463697 8298360 1099.1316 0.081697899 0.057285278 8298365 1099.7952 0.073964836 0.058043269 8298370 1100.2568 0.064392525 0.058719275 8298375 1100.3807 0.053178412 0.059296143 8298380 1100.1082 0.040582022 0.059758437 8298385 1099.4713 0.026916546 0.060092957 8298390 1098.588 0.012538068 0.060289275 8298395 1097.6433 -0.0021670833 0.060340267 8298400 1096.859 -0.0167963 0.060242622 8298405 1096.452 -0.030945295 0.059997256 8298410 1096.5862 -0.044222683 0.059609607 8298415 1097.3275 -0.056263879 0.059089713 8298420 1098.6201 -0.066743775 0.058452026 8298425 1100.2958 -0.07538776 0.057714925 8298430 1102.1148 -0.081980754 0.056899949 8298435 1103.8255 -0.086374042 0.056030833 8298440 1105.2195 -0.088489743 0.055132457 8298445 1106.168 -0.088322791 0.054229812 8298450 1106.6275 -0.08594037 0.053347074 8298455 1106.622 -0.081478799 0.052506813 8298460 1106.2115 -0.075137926 0.051729341 8298465 1105.4614 -0.06717323 0.051032173 8298470 1104.4242 -0.057885861 0.05042958 8298475 1103.1427 -0.047611037 0.049932229 8298480 1101.6671 -0.036705247 0.049546926 8298485 1100.075 -0.025532797 0.049276497 8298490 1098.4798 -0.014452262 0.049119858 8298495 1097.0193 -0.0038034564 0.049072276 8298500 1095.8327 0.0061045211 0.049125809 8298505 1095.0349 0.015003693 0.049269877 8298510 1094.6957 0.022675663 0.049491907 8298515 1094.8245 0.028957892 0.049777998 8298520 1095.3642 0.033747631 0.050113557 8298525 1096.1966 0.037003415 0.05048386 8298530 1097.163 0.038744128 0.050874519 8298535 1098.0968 0.039045699 0.051271861 8298540 1098.8565 0.038035619 0.051663231 8298545 1099.3506 0.035885545 0.052037272 8298550 1099.5496 0.032802327 0.052384181 8298555 1099.4846 0.029017888 0.052695966 8298560 1099.2382 0.024778416 0.052966679 8298565 1098.9305 0.020333313 0.053192614 8298570 1098.7004 0.015924418 0.053372453 8298575 1098.6795 0.011775915 0.053507339 8298580 1098.9549 0.0080853481 0.053600835 8298585 1099.5332 0.0050161008 0.053658747 8298590 1100.3239 0.0026915836 0.053688744 8298595 1101.1551 0.0011913601 0.053699795 8298600 1101.8205 0.00054925909 0.053701463 8298605 1102.1397 0.00075343508 0.053703153 8298610 1102.01 0.001748273 0.053713422 8298615 1101.4294 0.003438007 0.053739454 8298620 1100.4908 0.0056918695 0.053786718 8298625 1099.352 0.0083505873 0.053858815 8298630 1098.2015 0.011234001 0.053957472 8298635 1097.2264 0.01414953 0.054082623 8298640 1096.59 0.016901156 0.05423256 8298645 1096.4088 0.019298539 0.054404126 8298650 1096.7321 0.021165848 0.054592932 8298655 1097.5281 0.022349898 0.054793575 8298660 1098.6856 0.022727173 0.054999833 8298665 1100.0337 0.022209434 0.055204813 8298670 1101.3752 0.020747695 0.055401088 8298675 1102.5249 0.018334469 0.055580831 8298680 1103.3418 0.015004291 0.055736001 8298685 1103.7502 0.010832575 0.055858595 8298690 1103.7403 0.0059328817 0.055940982 8298695 1103.3537 0.00045266865 0.055976287 8298700 1102.6617 -0.005432373 0.055958784 8298705 1101.748 -0.011525217 0.055884262 8298710 1100.7003 -0.017615366 0.055750311 8298715 1099.6081 -0.023487354 0.055556519 8298720 1098.5636 -0.028929493 0.055304594 8298725 1097.6625 -0.033742485 0.054998385 8298730 1097.0014 -0.037747468 0.054643848 8298735 1096.6702 -0.040793126 0.054248936 8298740 1096.7394 -0.042761532 0.053823431 8298745 1097.2438 -0.043572505 0.053378694 8298750 1098.1656 -0.043186353 0.052927345 8298755 1099.4216 -0.041604968 0.052482846 8298760 1100.8623 -0.038871297 0.052058984 8298765 1102.2898 -0.035067276 0.051669267 8298770 1103.4935 -0.03031036 0.05132627 8298775 1104.2956 -0.024748809 0.051040982 8298780 1104.59 -0.018555923 0.050822247 8298785 1104.3625 -0.011923496 0.050676352 8298790 1103.6862 -0.0050547125 0.050606821 8298795 1102.6942 0.0018431975 0.050614402 8298800 1101.5406 0.0085662548 0.050697215 8298805 1100.3664 0.014920687 0.050851014 8298810 1099.2798 0.02072931 0.051069493 8298815 1098.3536 0.02583713 0.051344621 8298820 1097.6347 0.03011601 0.051666996 8298825 1097.1591 0.033468234 0.05202622 8298830 1096.9629 0.035828908 0.052411311 8298835 1097.0799 0.03716714 0.052811137 8298840 1097.5215 0.037486016 0.053214866 8298845 1098.2508 0.036821405 0.053612355 8298850 1099.1656 0.035239676 0.053994452 8298855 1100.1064 0.032834436 0.054353141 8298860 1100.8892 0.029722421 0.054681554 8298865 1101.3539 0.02603866 0.054973887 8298870 1101.4082 0.02193106 0.055225304 8298875 1101.054 0.017554658 0.055431888 8298880 1100.3853 0.013065774 0.055590687 8298885 1099.5632 0.0086163403 0.055699859 8298890 1098.7795 0.0043486302 0.055758852 8298895 1098.2189 0.0003905633 0.055768592 8298900 1098.0209 -0.0031482754 0.055731614 8298905 1098.2456 -0.0061797594 0.055652081 8298910 1098.8495 -0.0086394053 0.055535664 8298915 1099.6872 -0.010487561 0.055389247 8298920 1100.5445 -0.011709598 0.055220462 8298925 1101.2012 -0.012315166 0.055037112 8298930 1101.4972 -0.012336601 0.05484659 8298935 1101.3789 -0.011826573 0.054655397 8298940 1100.9089 -0.010855054 0.054468847 8298945 1100.2396 -0.0095057119 0.05429099 8298950 1099.5612 -0.0078718565 0.054124705 8298955 1099.0483 -0.0060521324 0.053971905 8298960 1098.8215 -0.0041461501 0.053833756 8298965 1098.9304 -0.002250293 0.053710864 8298970 1099.3548 -0.00045391555 0.053603396 8298975 1100.0185 0.001163903 0.05351113 8298980 1100.8111 0.0025369415 0.053433465 8298985 1101.6121 0.0036137442 0.053369391 8298990 1102.3137 0.004358869 0.05331747 8298995 1102.8371 0.0047534937 0.053275837 8299000 1103.1384 0.0047954516 0.053242244 Loop time of 1.00703 on 280 procs for 1000 steps with 62559 atoms Performance: 85.797 ns/day, 0.280 hours/ns, 993.015 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71737 | 0.76765 | 0.81753 | 2.1 | 76.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075527 | 0.11628 | 0.17048 | 5.5 | 11.55 Output | 0.0053139 | 0.005561 | 0.025438 | 1.6 | 0.55 Modify | 0.087018 | 0.10932 | 0.13326 | 2.0 | 10.86 Other | | 0.008225 | | | 0.82 Nlocal: 223.425 ave 249 max 197 min Histogram: 5 8 15 46 53 59 56 35 2 1 Nghost: 2175.63 ave 2276 max 2085 min Histogram: 15 22 30 37 55 40 33 20 15 13 Neighs: 20108.7 ave 23765 max 17278 min Histogram: 6 8 34 65 72 56 29 9 0 1 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5630423 Ave neighs/atom = 90.0018 Neighbor list builds = 0 Dangerous builds = 0 unfix 23 fix 24 all nve thermo 1000 thermo_style custom step temp press ke pe etotal vol density run 10000 Per MPI rank memory allocation (min/avg/max) = 9.817 | 9.824 | 9.827 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 8299000 1103.1384 -103.34955 8920.2596 -538328.8 -529408.54 1006519.9 18.973895 8300000 1096.9762 26.771182 8870.4305 -538278.96 -529408.53 1006519.9 18.973895 8301000 1101.5888 -130.48264 8907.729 -538316.27 -529408.54 1006519.9 18.973895 8302000 1104.7687 -100.09276 8933.4426 -538341.99 -529408.54 1006519.9 18.973895 8303000 1099.0213 -32.112836 8886.9674 -538295.5 -529408.53 1006519.9 18.973895 8304000 1103.0963 -120.43323 8919.9195 -538328.45 -529408.53 1006519.9 18.973895 8305000 1103.9002 -107.16108 8926.4197 -538334.96 -529408.54 1006519.9 18.973895 8306000 1103.2984 -173.48276 8921.5533 -538330.09 -529408.54 1006519.9 18.973895 8307000 1102.236 -6.9408651 8912.9623 -538321.5 -529408.54 1006519.9 18.973895 8308000 1099.1134 -31.797556 8887.7127 -538296.24 -529408.53 1006519.9 18.973895 8309000 1100.8721 45.38978 8901.9341 -538310.47 -529408.53 1006519.9 18.973895 Loop time of 9.40324 on 280 procs for 10000 steps with 62559 atoms Performance: 91.883 ns/day, 0.261 hours/ns, 1063.463 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0644 | 7.5694 | 8.0837 | 6.6 | 80.50 Neigh | 0.0030898 | 0.0035374 | 0.0040513 | 0.3 | 0.04 Comm | 0.7107 | 1.13 | 1.6551 | 17.2 | 12.02 Output | 0.0010081 | 0.0010377 | 0.0023629 | 0.2 | 0.01 Modify | 0.47479 | 0.61683 | 0.85225 | 8.7 | 6.56 Other | | 0.08239 | | | 0.88 Nlocal: 223.425 ave 250 max 196 min Histogram: 4 10 17 46 57 46 59 39 1 1 Nghost: 2175.4 ave 2277 max 2091 min Histogram: 13 33 31 43 44 42 30 18 16 10 Neighs: 20111.8 ave 24133 max 17162 min Histogram: 5 11 38 61 88 43 31 2 0 1 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5631307 Ave neighs/atom = 90.0159 Neighbor list builds = 6 Dangerous builds = 0 unfix 24 print "equi done" equi done #store final cell length for strain calculations variable tmp equal "lx" variable L0 equal ${tmp} variable L0 equal 100.216860137922 print "Initial Length, L0: ${L0}" Initial Length, L0: 100.216860137922 variable a loop 5 label loop fix 25 all npt temp 1100 1100 1 iso 0 0 1 drag 1 thermo 1000 thermo_style custom step temp press ke pe etotal vol density run 90000 Per MPI rank memory allocation (min/avg/max) = 9.817 | 9.824 | 9.827 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 8309000 1100.8721 45.38978 8901.9341 -538310.47 -529408.53 1006519.9 18.973895 8310000 1097.9792 306.48032 8878.5407 -538286.01 -529407.47 1006392.5 18.976298 8311000 1103.263 -422.27085 8921.2674 -538328.18 -529406.91 1006593 18.972517 8312000 1098.8562 -157.63527 8885.6327 -538292.4 -529406.76 1006561.9 18.973104 8313000 1101.9457 -176.43435 8910.6153 -538317.24 -529406.63 1006549.8 18.973332 8314000 1104.1559 156.6189 8928.4874 -538335.16 -529406.67 1006391.6 18.976315 8315000 1095.9715 244.25601 8862.306 -538269.03 -529406.72 1006460.7 18.975012 8316000 1099.7109 85.802698 8892.544 -538299.29 -529406.75 1006497.6 18.974315 8317000 1099.9582 -95.79265 8894.5438 -538300.78 -529406.24 1006541.4 18.973491 8318000 1099.9515 -47.242977 8894.4892 -538300.32 -529405.83 1006540.1 18.973516 8319000 1097.4479 -181.63288 8874.2448 -538279.97 -529405.73 1006590.5 18.972565 8320000 1099.8098 201.65345 8893.3441 -538298.64 -529405.29 1006438.9 18.975423 8321000 1096.688 314.74661 8868.1002 -538273.7 -529405.6 1006415.2 18.975868 8322000 1100.1969 -18.014774 8896.474 -538303.31 -529406.83 1006528.8 18.973728 8323000 1095.5339 -226.37687 8858.7674 -538266.2 -529407.44 1006621.2 18.971986 8324000 1103.2525 290.44525 8921.1826 -538328.92 -529407.73 1006404.4 18.976072 8325000 1103.2406 454.28522 8921.0862 -538329.17 -529408.08 1006302.5 18.977995 8326000 1102.7316 165.91611 8916.9704 -538325.45 -529408.48 1006416 18.975855 8327000 1099.2783 -211.32449 8889.0455 -538297.48 -529408.43 1006624.5 18.971924 8328000 1097.1739 51.285893 8872.0295 -538279.72 -529407.69 1006523 18.973837 8329000 1101.9514 -158.7953 8910.6612 -538318.72 -529408.06 1006581.6 18.972733 8330000 1100.9166 289.29358 8902.2937 -538310.58 -529408.28 1006387.9 18.976385 8331000 1101.1382 75.332068 8904.0859 -538312.49 -529408.41 1006499.4 18.974281 8332000 1096.1755 552.26767 8863.9556 -538272.83 -529408.88 1006354 18.977024 8333000 1095.2147 296.163 8856.1866 -538264.8 -529408.61 1006441.5 18.975374 8334000 1098.8524 173.30919 8885.6023 -538293.21 -529407.6 1006469.9 18.974838 8335000 1099.7471 -801.45784 8892.8364 -538300.18 -529407.35 1006788.2 18.968839 8336000 1104.6106 -182.34177 8932.1645 -538339.07 -529406.91 1006546.9 18.973387 8337000 1097.9835 -17.52683 8878.5761 -538285.86 -529407.28 1006512.1 18.974042 8338000 1101.219 189.19616 8904.7393 -538312.57 -529407.83 1006415.1 18.975871 8339000 1096.1273 -287.68069 8863.5662 -538272.2 -529408.63 1006655.1 18.971347 8340000 1096.4974 -257.75704 8866.5586 -538274.38 -529407.82 1006618.1 18.972045 8341000 1104.0935 -674.08151 8927.9827 -538334.95 -529406.97 1006723.7 18.970054 8342000 1100.1681 -63.419605 8896.2411 -538303.24 -529407 1006522.6 18.973845 8343000 1101.1071 57.247577 8903.8341 -538311.91 -529408.08 1006481.5 18.97462 8344000 1100.2352 51.922785 8896.784 -538306.56 -529409.77 1006477.9 18.974687 8345000 1097.7542 -150.8265 8876.7215 -538287.68 -529410.95 1006574 18.972876 8346000 1100.1701 -107.62117 8896.2574 -538307.39 -529411.13 1006566.1 18.973025 8347000 1095.2811 -410.69149 8856.7231 -538267.72 -529410.99 1006675.2 18.970969 8348000 1097.9666 79.571268 8878.4388 -538288.96 -529410.52 1006468 18.974874 8349000 1098.7356 709.4057 8884.6573 -538295.35 -529410.69 1006292.3 18.978188 8350000 1104.4912 312.91656 8931.1991 -538341.25 -529410.05 1006346 18.977175 8351000 1100.6645 138.21249 8900.2547 -538309.01 -529408.76 1006482.7 18.974596 8352000 1102.2565 123.06673 8913.1285 -538321.2 -529408.07 1006456.9 18.975083 8353000 1095.5378 -46.420246 8858.7992 -538267.78 -529408.98 1006541.4 18.97349 8354000 1097.093 -91.926156 8871.3749 -538280.79 -529409.42 1006574.1 18.972873 8355000 1102.2061 341.62365 8912.7207 -538322 -529409.28 1006407.4 18.976016 8356000 1096.5281 267.99124 8866.8075 -538274.67 -529407.87 1006402.8 18.976103 8357000 1098.1784 -428.77292 8880.1517 -538286.83 -529406.68 1006664.8 18.971165 8358000 1102.7649 -419.76279 8917.2395 -538322.53 -529405.29 1006629.8 18.971824 8359000 1100.2616 263.21762 8896.9973 -538301.19 -529404.19 1006412 18.975929 8360000 1104.9013 -297.48655 8934.5151 -538338.58 -529404.06 1006554.2 18.973249 8361000 1101.4466 -365.59151 8906.5794 -538311.35 -529404.77 1006637.4 18.971681 8362000 1100.2104 18.812398 8896.5829 -538301.1 -529404.52 1006487.8 18.9745 8363000 1104.1754 -49.890391 8928.6448 -538333.65 -529405.01 1006507.2 18.974136 8364000 1106.4088 -303.85784 8946.7047 -538352.79 -529406.09 1006586.3 18.972643 8365000 1096.7674 18.393325 8868.7421 -538274.3 -529405.55 1006552.6 18.973278 8366000 1100.6443 9.5372729 8900.0919 -538305.67 -529405.58 1006492.4 18.974414 8367000 1097.8363 -77.808502 8877.3858 -538282.84 -529405.46 1006535.4 18.973603 8368000 1099.7736 93.677919 8893.051 -538298.42 -529405.37 1006505.6 18.974166 8369000 1097.4826 440.80879 8874.5255 -538279.13 -529404.6 1006385.8 18.976424 8370000 1098.8933 387.32295 8885.9331 -538289.58 -529403.64 1006368.6 18.976748 8371000 1101.3483 -0.43801493 8905.7847 -538309.31 -529403.53 1006518.4 18.973923 8372000 1102.231 -238.82596 8912.9218 -538316.85 -529403.93 1006565.5 18.973035 8373000 1101.5071 -269.37455 8907.0682 -538310.43 -529403.36 1006596.7 18.972449 8374000 1098.4037 -105.33772 8881.9739 -538285.03 -529403.05 1006576.7 18.972825 8375000 1101.8679 -232.54486 8909.9862 -538312.92 -529402.93 1006590.4 18.972567 8376000 1099.6726 281.18022 8892.2343 -538296.01 -529403.77 1006441.3 18.975377 8377000 1098.9962 61.230247 8886.7647 -538291.51 -529404.74 1006488.5 18.974487 8378000 1097.2285 -386.93766 8872.471 -538278.12 -529405.65 1006649.7 18.971448 8379000 1099.2234 -319.2024 8888.6019 -538294.12 -529405.51 1006614.3 18.972116 8380000 1105.6007 4.1247812 8940.1707 -538345.35 -529405.18 1006465.7 18.974917 8381000 1100.724 -9.2085021 8900.7363 -538304.8 -529404.06 1006562.4 18.973094 8382000 1099.0812 168.09376 8887.4524 -538291 -529403.55 1006464.4 18.974942 8383000 1100.0128 -120.91742 8894.9849 -538299.22 -529404.24 1006596.7 18.972447 8384000 1100.7369 111.21838 8900.8408 -538304.94 -529404.1 1006462.4 18.97498 8385000 1103.1695 -391.71238 8920.511 -538324.47 -529403.96 1006655.6 18.971337 8386000 1100.3387 3.6193925 8897.6207 -538301.22 -529403.6 1006470.5 18.974826 8387000 1096.8895 -3.4076765 8869.7292 -538273.86 -529404.13 1006564 18.973064 8388000 1099.6325 169.39176 8891.9103 -538297.41 -529405.5 1006442.3 18.975358 8389000 1097.6522 405.84876 8875.8966 -538282.35 -529406.45 1006376 18.976608 8390000 1101.1913 24.12649 8904.5152 -538311.46 -529406.95 1006491.8 18.974425 8391000 1103.1225 120.14809 8920.1312 -538327.13 -529406.99 1006488.5 18.974488 8392000 1098.1442 -93.234918 8879.8754 -538286.22 -529406.35 1006515.2 18.973985 8393000 1098.7287 264.63977 8884.6018 -538291.35 -529406.74 1006413.8 18.975896 8394000 1103.0768 -3.1049753 8919.7612 -538326.16 -529406.4 1006494 18.974383 8395000 1097.9066 175.90787 8877.9536 -538284.32 -529406.37 1006476.5 18.974714 8396000 1102.0127 369.03379 8911.1568 -538316.71 -529405.55 1006379.3 18.976546 8397000 1103.2191 -377.57124 8920.9126 -538325.45 -529404.54 1006602.8 18.972334 8398000 1103.5929 -157.46465 8923.9347 -538328.03 -529404.09 1006577.5 18.972809 8399000 1103.4427 -178.97833 8922.72 -538327.1 -529404.38 1006486.2 18.974531 Loop time of 89.485 on 280 procs for 90000 steps with 62559 atoms Performance: 86.897 ns/day, 0.276 hours/ns, 1005.755 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.874 | 69.25 | 73.17 | 19.2 | 77.39 Neigh | 0.017987 | 0.020548 | 0.023286 | 0.7 | 0.02 Comm | 7.18 | 10.654 | 14.995 | 49.0 | 11.91 Output | 0.0093378 | 0.0095597 | 0.017225 | 0.5 | 0.01 Modify | 7.9347 | 8.8202 | 10.71 | 17.1 | 9.86 Other | | 0.7309 | | | 0.82 Nlocal: 223.425 ave 240 max 202 min Histogram: 14 6 14 45 33 37 32 51 40 8 Nghost: 2175.86 ave 2278 max 2087 min Histogram: 15 25 34 44 47 35 32 23 17 8 Neighs: 20110.3 ave 23431 max 17243 min Histogram: 4 6 34 53 70 62 33 16 1 1 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5630875 Ave neighs/atom = 90.009 Neighbor list builds = 35 Dangerous builds = 0 unfix 25 fix 26 all nve thermo 1000 thermo_style custom step temp press ke pe etotal vol density run 50000 Per MPI rank memory allocation (min/avg/max) = 9.817 | 9.824 | 9.827 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 8399000 1103.4427 -178.97833 8922.72 -538327.1 -529404.38 1006486.2 18.974531 8400000 1098.7857 219.67878 8885.0623 -538289.43 -529404.37 1006486.2 18.974531 8401000 1099.2496 88.040304 8888.8141 -538293.18 -529404.37 1006486.2 18.974531 8402000 1097.0667 99.918966 8871.1622 -538275.53 -529404.37 1006486.2 18.974531 8403000 1100.2564 29.418584 8896.9547 -538301.33 -529404.38 1006486.2 18.974531 8404000 1101.9113 80.063964 8910.3372 -538314.72 -529404.38 1006486.2 18.974531 8405000 1106.0153 -70.823337 8943.523 -538347.91 -529404.38 1006486.2 18.974531 8406000 1101.1203 98.514352 8903.9409 -538308.32 -529404.38 1006486.2 18.974531 8407000 1101.9723 47.089281 8910.8304 -538315.21 -529404.38 1006486.2 18.974531 8408000 1100.9023 44.393103 8902.178 -538306.56 -529404.39 1006486.2 18.974531 8409000 1100.5585 128.66724 8899.3981 -538303.78 -529404.38 1006486.2 18.974531 8410000 1098.0786 65.307337 8879.3449 -538283.72 -529404.38 1006486.2 18.974531 8411000 1100.2478 -9.5126985 8896.8858 -538301.26 -529404.38 1006486.2 18.974531 8412000 1098.0475 126.56804 8879.0937 -538283.47 -529404.37 1006486.2 18.974531 8413000 1097.5721 51.53629 8875.2488 -538279.62 -529404.37 1006486.2 18.974531 8414000 1100.2158 5.4996188 8896.6269 -538301 -529404.37 1006486.2 18.974531 8415000 1099.4999 153.46651 8890.8381 -538295.21 -529404.37 1006486.2 18.974531 8416000 1101.9887 115.62878 8910.9627 -538315.34 -529404.37 1006486.2 18.974531 8417000 1101.5279 -53.835971 8907.2369 -538311.61 -529404.37 1006486.2 18.974531 8418000 1100.9203 -48.443791 8902.3239 -538306.7 -529404.37 1006486.2 18.974531 8419000 1098.7497 89.475045 8884.7717 -538289.14 -529404.37 1006486.2 18.974531 8420000 1100.0686 14.688826 8895.4364 -538299.81 -529404.37 1006486.2 18.974531 8421000 1097.6823 75.285178 8876.1401 -538280.5 -529404.36 1006486.2 18.974531 8422000 1104.6883 48.728542 8932.7924 -538337.17 -529404.38 1006486.2 18.974531 8423000 1098.8003 93.168181 8885.1805 -538289.55 -529404.37 1006486.2 18.974531 8424000 1101.2958 53.249912 8905.3599 -538309.73 -529404.37 1006486.2 18.974531 8425000 1098.3401 167.14729 8881.4591 -538285.82 -529404.37 1006486.2 18.974531 8426000 1099.8595 146.73473 8893.7456 -538298.11 -529404.37 1006486.2 18.974531 8427000 1098.8277 -22.260098 8885.4026 -538289.77 -529404.37 1006486.2 18.974531 8428000 1101.1183 50.258599 8903.9244 -538308.3 -529404.37 1006486.2 18.974531 8429000 1102.6131 19.777713 8916.0118 -538320.39 -529404.38 1006486.2 18.974531 8430000 1101.3827 36.497472 8906.0623 -538310.44 -529404.38 1006486.2 18.974531 8431000 1100.8023 128.04322 8901.3693 -538305.74 -529404.37 1006486.2 18.974531 8432000 1092.2705 212.05945 8832.3787 -538236.74 -529404.36 1006486.2 18.974531 8433000 1101.2621 -38.104586 8905.0876 -538309.48 -529404.39 1006486.2 18.974531 8434000 1100.402 24.180339 8898.1327 -538302.51 -529404.38 1006486.2 18.974531 8435000 1103.4144 -100.67302 8922.4914 -538326.87 -529404.38 1006486.2 18.974531 8436000 1094.659 178.80309 8851.6928 -538256.06 -529404.37 1006486.2 18.974531 8437000 1098.0164 158.35014 8878.8418 -538283.22 -529404.38 1006486.2 18.974531 8438000 1101.2147 21.507476 8904.704 -538309.09 -529404.39 1006486.2 18.974531 8439000 1106.663 5.806701 8948.7606 -538353.16 -529404.4 1006486.2 18.974531 8440000 1099.79 90.995839 8893.1837 -538297.56 -529404.38 1006486.2 18.974531 8441000 1095.4216 238.28692 8857.8595 -538262.23 -529404.37 1006486.2 18.974531 8442000 1096.2209 100.99506 8864.3228 -538268.7 -529404.38 1006486.2 18.974531 8443000 1099.5236 144.65498 8891.0297 -538295.41 -529404.38 1006486.2 18.974531 8444000 1102.3402 122.93199 8913.8052 -538318.19 -529404.39 1006486.2 18.974531 8445000 1098.7396 111.2045 8884.6902 -538289.07 -529404.38 1006486.2 18.974531 8446000 1100.1274 27.802768 8895.9122 -538300.3 -529404.38 1006486.2 18.974531 8447000 1099.9468 8.3667431 8894.4515 -538298.83 -529404.38 1006486.2 18.974531 8448000 1101.4279 40.248519 8906.4279 -538310.81 -529404.38 1006486.2 18.974531 8449000 1100.5698 36.772807 8899.489 -538303.87 -529404.38 1006486.2 18.974531 Loop time of 46.9519 on 280 procs for 50000 steps with 62559 atoms Performance: 92.009 ns/day, 0.261 hours/ns, 1064.920 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.311 | 37.822 | 40.181 | 14.4 | 80.55 Neigh | 0.0092395 | 0.010592 | 0.012097 | 0.5 | 0.02 Comm | 3.6606 | 5.6554 | 8.2732 | 37.4 | 12.05 Output | 0.0051695 | 0.0052959 | 0.0099513 | 0.4 | 0.01 Modify | 2.5243 | 3.0506 | 4.2099 | 17.4 | 6.50 Other | | 0.4084 | | | 0.87 Nlocal: 223.425 ave 245 max 200 min Histogram: 6 5 27 40 51 32 52 45 20 2 Nghost: 2172.01 ave 2272 max 2086 min Histogram: 18 25 32 37 46 42 34 19 19 8 Neighs: 20109.9 ave 23630 max 17371 min Histogram: 2 14 33 65 70 56 29 9 1 1 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5630776 Ave neighs/atom = 90.0074 Neighbor list builds = 18 Dangerous builds = 0 unfix 26 fix 27 all npt temp 1100 1100 1 y 0 0 1 z 0 0 1 drag 1 variable srate equal 1.0e10 variable srate1 equal "v_srate/1.0e12" fix 28 all deform 1 x erate ${srate1} units box remap x fix 28 all deform 1 x erate 0.01 units box remap x # Output strain and stress info to file # for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa] # p2, p3, p4 are in MPa variable strain equal "(lx - v_L0)/v_L0" variable p1 equal "v_strain" variable p2 equal "-pxx/10000" variable p3 equal "-pyy/10000" variable p4 equal "-pzz/10000" fix def1 all print 1000 "${p1} ${p2} ${p3} ${p4}" file load.$a screen yes fix def1 all print 1000 "${p1} ${p2} ${p3} ${p4}" file load.1 screen yes run 20000 Per MPI rank memory allocation (min/avg/max) = 9.817 | 9.824 | 9.827 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 8449000 1100.5698 36.772807 8899.489 -538303.87 -529404.38 1006486.2 18.974531 0.00998871825719636 2.81712044641536 -0.0518511187534705 0.0309588755836817 8450000 1099.8788 -9320.7607 8893.9013 -538146.29 -529252.39 1010061 18.907377 0.0199886065567726 5.1762338961311 -0.000833299189774628 -0.00753924493043728 8451000 1088.3976 -17226.205 8801.0615 -537712.73 -528911.66 1013639.5 18.840627 0.0299884948563488 7.17963167238675 0.015612149905809 0.0510040848635065 8452000 1086.3505 -24154.16 8784.5083 -537188.49 -528403.98 1017308.9 18.772669 0.039988383155925 8.56261133913299 0.0612772013066571 0.00341185148440101 8453000 1075.3145 -28757.668 8695.2683 -536471.61 -527776.34 1020990.1 18.704983 0.0499882714555012 9.08558796301367 0.00909850596988331 0.0011367862583483 8454000 1068.415 -30319.411 8639.4776 -535709.59 -527070.11 1024511.8 18.640687 0.0599881597550774 8.85639945746053 -0.059484465950654 -0.0356703214563321 8455000 1070.0496 -29204.149 8652.6952 -534996.13 -526343.43 1027805.1 18.580959 0.0699880480546535 7.98889750110153 -0.012543623535763 -0.0107254972132394 8456000 1081.8083 -26552.095 8747.7789 -534409.02 -525661.24 1031005.1 18.523287 0.0799879363542299 6.82250744541104 -0.0475449151778565 -0.0416302214489098 8457000 1097.8321 -22444.441 8877.3512 -533963.69 -525086.34 1033719.1 18.474654 0.0899878246538059 6.36158425776247 -0.00460317195109372 0.00871697376984958 8458000 1111.7445 -21218.994 8989.8504 -533612.65 -524622.8 1035909.5 18.43559 0.0999877129533823 5.77241637757633 -0.000712674123869985 0.0142112578241422 8459000 1124.4322 -19286.383 9092.4465 -533383.79 -524291.34 1035351.9 18.44552 0.109987601252958 5.74409635594089 -0.0242910679284103 0.0447458005984749 8460000 1117.3986 -19215.17 9035.5716 -533030.66 -523995.08 1034892.8 18.453703 0.119987489552535 5.72866124574442 0.0532402613021171 -0.0120793225266716 8461000 1111.7652 -19232.741 8990.018 -532673.48 -523683.46 1039422.5 18.373282 0.129987377852111 5.45887557083941 -0.0222698631631431 0.0289668859851808 8462000 1100.1442 -18218.575 8896.0475 -532242.31 -523346.26 1042862.9 18.31267 0.139987266151687 5.24988799880344 0.0215159380787554 -0.0192909211529183 8463000 1107.4007 -17507.043 8954.7258 -531969.5 -523014.77 1044799.6 18.278723 0.149987154451263 4.87451266787622 -0.0289917376037157 0.0480175263220488 8464000 1096.1328 -16311.795 8863.6103 -531573.99 -522710.38 1048344 18.216925 0.159987042750839 4.34913593202508 0.0366355327866344 0.0202988988825055 8465000 1099.0665 -14686.901 8887.3329 -531299.97 -522412.64 1051130.2 18.168637 0.169986931050416 4.0725344372083 0.00463523577488446 -0.004749689256038 8466000 1095.8482 -13574.733 8861.3093 -530976.05 -522114.74 1053286.5 18.131442 0.179986819349992 3.90912833941514 0.0021195636141029 0.0230324257594233 8467000 1098.4271 -13114.268 8882.1632 -530690.93 -521808.77 1055660.7 18.090664 0.189986707649568 3.38914971793031 0.0323623451020419 -0.00444820594775391 8468000 1099.8742 -11390.213 8893.8641 -530429.22 -521535.35 1058088.6 18.049153 0.199986595949144 2.95530210257177 -0.0609485585244985 -0.00549305394298878 8469000 1106.246 -9629.535 8945.3886 -530254.44 -521309.05 1059441.2 18.026111 Loop time of 22.5262 on 280 procs for 20000 steps with 62559 atoms Performance: 76.711 ns/day, 0.313 hours/ns, 887.855 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.323 | 16.307 | 17.124 | 9.0 | 72.39 Neigh | 0.076538 | 0.086545 | 0.093178 | 1.2 | 0.38 Comm | 2.6144 | 3.3655 | 4.3814 | 19.6 | 14.94 Output | 0.0017522 | 0.0047381 | 0.0047688 | 0.3 | 0.02 Modify | 2.2511 | 2.4728 | 2.8151 | 6.7 | 10.98 Other | | 0.2891 | | | 1.28 Nlocal: 223.425 ave 244 max 202 min Histogram: 5 12 18 50 48 52 47 32 11 5 Nghost: 2159.07 ave 2262 max 2027 min Histogram: 6 6 17 26 38 60 55 38 28 6 Neighs: 20511 ave 23434 max 18136 min Histogram: 5 22 45 40 57 43 40 21 3 4 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5743094 Ave neighs/atom = 91.8028 Neighbor list builds = 136 Dangerous builds = 0 unfix 28 unfix 27 next a jump in.MoTaTiWZr1100 loop fix 25 all npt temp 1100 1100 1 iso 0 0 1 drag 1 thermo 1000 thermo_style custom step temp press ke pe etotal vol density run 90000 Per MPI rank memory allocation (min/avg/max) = 9.817 | 9.824 | 9.827 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 8469000 1106.246 -9646.5348 8945.3886 -530254.23 -521308.84 1059441.2 18.026111 0.197339449823405 1.82180998779527 -0.88023378346385 -0.944656684883668 8470000 1117.7734 10.268269 9038.6022 -530415.47 -521376.87 1052445.3 18.145934 0.194988682835258 2.05131200505186 -1.00483114547513 -1.09268460213513 8471000 1141.3558 154.01248 9229.2954 -530714.03 -521484.73 1046258.6 18.253235 0.19191969734165 1.97279665672093 -0.79454052624738 -1.01007650218953 8472000 1169.6226 -560.59876 9457.8679 -531114.46 -521656.59 1038218.2 18.394595 0.189280078176097 1.58363916683801 -0.648508820286898 -1.02580726443751 8473000 1184.5934 302.25639 9578.9257 -531470.94 -521892.01 1031335.8 18.517348 0.187815234037127 2.00375346487642 -0.739806359407964 -1.2217121536956 8474000 1191.5661 -140.78317 9635.3088 -531783.39 -522148.08 1027529.6 18.58594 0.186914701867722 2.02818603340444 -0.921044227495403 -1.16914670626056 8475000 1183.702 206.683 9571.7173 -531977.12 -522405.4 1025194.3 18.628277 0.186579035755708 2.06425993166354 -1.02834277566596 -1.14029015002111 8476000 1177.5577 347.90998 9522.0328 -532180.22 -522658.18 1024324.8 18.64409 0.186618515853022 2.25605366858128 -0.961375282365315 -1.08054058113658 8477000 1161.7964 -713.79268 9394.583 -532273.32 -522878.73 1024427 18.64223 0.18596084984186 2.15559873396402 -1.12740664292559 -1.20734199813177 8478000 1158.3956 597.16636 9367.0833 -532449.67 -523082.59 1022724.6 18.673261 0.186153047153242 2.06068840150775 -0.998201535586529 -1.10598254278412 8479000 1145.9126 144.98559 9266.1427 -532533.32 -523267.18 1023221.9 18.664185 0.186037040291054 2.21117575367026 -1.04139620048895 -1.06309189413378 8480000 1139.6251 -355.62553 9215.3002 -532642.47 -523427.17 1022921.7 18.669662 0.185873042824081 2.17872996784511 -1.01293293353182 -1.09207866847537 8481000 1135.0351 -245.72789 9178.1845 -532749.52 -523571.34 1022497.5 18.677409 0.185662293910182 2.19775722662774 -1.03630173210109 -1.24969747788654 8482000 1127.7373 294.13994 9119.1725 -532814.38 -523695.21 1021952.4 18.68737 0.185657190319444 2.22146537928912 -1.0625359326961 -1.20718370248661 8483000 1121.8255 160.84752 9071.3682 -532875.73 -523804.36 1021939.2 18.687611 0.185751260686452 2.17954961152033 -0.873503653856543 -1.06473835437751 8484000 1117.3553 -804.35868 9035.2214 -532926.78 -523891.56 1022182.5 18.683164 0.185659743825057 2.1337724195268 -0.980999500365211 -1.1102237498179 8485000 1112.2493 -141.83056 8993.9326 -532960.2 -523966.27 1021945.8 18.687491 0.185509397113882 2.13231131836455 -0.997083745839011 -1.14712181539445 8486000 1109.1746 39.647476 8969.0701 -532996.26 -524027.19 1021557.1 18.694601 0.185485893203011 2.1317577410003 -0.989971281640487 -1.12317295262202 8487000 1108.1361 -62.045022 8960.6722 -533036.25 -524075.58 1021496.4 18.695713 0.185478391364899 2.06230690119702 -0.937328008699578 -1.05087905409179 8488000 1102.5633 -246.99946 8915.6094 -533040.48 -524124.87 1021477 18.696068 0.185416417314511 2.08563789641589 -1.0544410793767 -1.1701133269264 8489000 1107.0603 463.05503 8951.9733 -533112.35 -524160.37 1021316.8 18.699001 0.18541097664894 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18.745828 0.184458413480306 1.8738756955467 -0.894610144909621 -0.865708159460009 8523000 1102.6317 -378.52464 8916.1625 -533730.21 -524814.05 1018842.6 18.744409 0.184398103017713 1.79848958734017 -0.988162482899854 -0.944940063461049 8524000 1100.2492 448.70986 8896.8966 -533725.76 -524828.86 1018687 18.747273 0.184490085192223 1.88455413385749 -0.879298753930702 -0.835775009032226 8525000 1100.1597 -564.93457 8896.1733 -533733.36 -524837.19 1018924.4 18.742906 0.184405589065942 1.70596531109555 -0.96627403743296 -0.88646750850322 8526000 1099.7334 489.25412 8892.7259 -533733.97 -524841.24 1018706.3 18.746918 0.184476833835115 1.90933268881926 -0.900554296013733 -0.861616617817541 8527000 1098.7044 -490.53925 8884.4056 -533727.46 -524843.05 1018890.2 18.743535 0.184471097295186 1.80477417369813 -0.939266740666167 -0.87835161062697 8528000 1100.32 42.813925 8897.4694 -533742.31 -524844.84 1018875.4 18.743807 0.184393537479228 1.89339783020698 -0.990745225898664 -0.95909357067915 8529000 1103.3561 188.13655 8922.02 -533768.62 -524846.6 1018675.2 18.74749 0.184377202919483 1.85483133274079 -1.00110037488875 -0.922819951310806 8530000 1101.3703 230.29664 8905.9623 -533753.92 -524847.96 1018633.1 18.748266 0.184373281481826 1.87606884970931 -1.02198441017858 -0.939405348283821 8531000 1105.4616 284.40303 8939.0454 -533787.73 -524848.68 1018623 18.748452 0.184516312047926 1.79602283510948 -0.954470089345861 -0.852449222159278 8532000 1098.5893 36.321588 8883.4743 -533731.5 -524848.03 1018992 18.741661 0.184366658047461 1.85844043925328 -1.07576572485613 -0.971049660569082 8533000 1098.2866 627.91649 8881.0271 -533728.02 -524846.99 1018605.9 18.748766 0.184378745520596 1.83598472189863 -1.01280652842427 -0.952455725313174 8534000 1100.6625 430.92511 8900.2386 -533748.74 -524848.5 1018637.1 18.748192 0.184479189669531 1.94939896931324 -0.968403002684359 -0.899902166584915 8535000 1102.5888 -270.31267 8915.8158 -533770.22 -524854.4 1018896.2 18.743423 0.184460953301927 1.90713278081771 -1.0021709077224 -0.916154576698883 8536000 1105.9756 37.309012 8943.2023 -533801.41 -524858.21 1018849.2 18.744289 0.18437192681383 1.85719742652271 -0.996426757115253 -0.863397685254587 8537000 1096.6271 8.7567195 8867.6072 -533727 -524859.39 1018619.5 18.748516 0.184465370076297 1.91157173986713 -0.928654097155493 -0.869766311408496 8538000 1102.0964 -377.1711 8911.8335 -533773.33 -524861.5 1018860.6 18.744079 0.184385760775762 1.90342114432684 -1.05183121483937 -0.904360457411012 8539000 1100.3093 175.90176 8897.3825 -533761.56 -524864.17 1018655.2 18.747859 0.184521133234919 1.98464392768854 -0.874850774275656 -0.816819879532065 8540000 1101.5043 -976.57758 8907.0458 -533775.05 -524868 1019004.5 18.741432 0.184433091752964 1.89891899120588 -1.05443011008532 -0.931273365089483 8541000 1100.0731 289.28161 8895.4725 -533768.19 -524872.72 1018777.3 18.745612 0.184432949117732 1.95686513766645 -0.979799795445732 -0.928867972416775 8542000 1104.5883 -160.6579 8931.9836 -533808.61 -524876.62 1018776.9 18.745618 0.184333159666632 1.93717597444204 -1.04411076101376 -0.932187138656997 8543000 1100.2272 130.40642 8896.7188 -533779.23 -524882.51 1018519.4 18.750357 0.184392163411462 2.08296269215254 -1.0393895841949 -0.921006248095321 8544000 1100.4523 -408.5562 8898.5395 -533787.19 -524888.65 1018671.7 18.747555 0.184328295793787 1.86704283226645 -1.06916526650527 -0.903259555210727 8545000 1100.9222 351.2733 8902.3388 -533795.5 -524893.16 1018506.9 18.750588 0.18442631954367 1.94409594686854 -0.979659763009823 -0.848948545797569 8546000 1104.2654 -384.95879 8929.3733 -533830.61 -524901.24 1018759.8 18.745933 0.184331340085015 1.95312782405926 -1.06241051616192 -0.927393142280942 8547000 1103.6198 122.25278 8924.1527 -533836.11 -524911.96 1018514.7 18.750444 0.184329632365843 1.91256657547504 -1.08177686113562 -0.947259814241207 8548000 1098.7467 388.23367 8884.7469 -533808.07 -524923.32 1018510.3 18.750525 0.184381216448666 1.87193767007518 -0.955322039124794 -0.860261729376765 8549000 1098.4361 -187.84634 8882.2354 -533812.54 -524930.31 1018643.4 18.748075 0.184308194641853 1.88290251869797 -1.03225085629146 -0.933813933936343 8550000 1099.8355 277.20757 8893.552 -533828.08 -524934.53 1018455 18.751543 0.184240493017266 1.82609434911301 -1.0855270159135 -1.01676381714031 8551000 1098.1603 920.65495 8880.0056 -533818.15 -524938.14 1018280.4 18.754759 0.184417602056094 1.91359514865974 -0.978904311067266 -0.850957426747149 8552000 1098.5186 -279.11137 8882.9025 -533824.17 -524941.27 1018737.3 18.746347 0.184277921078029 1.84438040655507 -1.02672995048551 -0.901327964465483 8553000 1103.794 278.92503 8925.5606 -533870.63 -524945.07 1018376.9 18.752981 0.184406983500614 1.85948309673635 -0.950401752475451 -0.820861829697687 8554000 1102.9382 -294.06505 8918.6406 -533869.36 -524950.72 1018709.9 18.746851 0.184349564890074 1.94926034349226 -1.04891565895358 -0.940000920118115 8555000 1097.1351 132.18745 8871.7157 -533826.26 -524954.54 1018561.8 18.749578 0.184221672457825 1.81851130004368 -1.05034860290312 -0.918544886025785 8556000 1098.3631 501.27396 8881.6451 -533839.68 -524958.03 1018231.8 18.755653 0.184300890321399 1.88691737611337 -0.993349654751651 -0.876159303924057 8557000 1099.4115 -58.028058 8890.123 -533858.04 -524967.92 1018436.2 18.75189 0.184237689073799 1.9090391331972 -1.03599608140475 -0.926389053122064 8558000 1099.826 177.82 8893.4744 -533867.49 -524974.01 1018273.1 18.754892 0.18426557714067 1.97609719416444 -0.979824042516517 -0.931628987773959 8559000 1104.7382 -215.48055 8933.1963 -533913.14 -524979.95 1018345.1 18.753568 Loop time of 91.6797 on 280 procs for 90000 steps with 62559 atoms Performance: 84.817 ns/day, 0.283 hours/ns, 981.678 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.802 | 68.599 | 74.361 | 23.9 | 74.83 Neigh | 0.246 | 0.26905 | 0.29456 | 2.0 | 0.29 Comm | 7.0411 | 12.122 | 18.279 | 61.5 | 13.22 Output | 0.007709 | 0.01907 | 0.019206 | 0.5 | 0.02 Modify | 8.2297 | 9.952 | 12.196 | 26.7 | 10.86 Other | | 0.7177 | | | 0.78 Nlocal: 223.425 ave 246 max 206 min Histogram: 5 20 53 59 40 36 26 13 18 10 Nghost: 2212.54 ave 2260 max 2163 min Histogram: 7 9 33 32 56 56 32 31 12 12 Neighs: 20363.3 ave 23274 max 18212 min Histogram: 14 28 36 57 49 40 20 23 8 5 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5701725 Ave neighs/atom = 91.1416 Neighbor list builds = 450 Dangerous builds = 0 unfix 25 fix 26 all nve thermo 1000 thermo_style custom step temp press ke pe etotal vol density run 50000 Per MPI rank memory allocation (min/avg/max) = 9.818 | 9.825 | 9.827 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 8559000 1104.7382 -215.48055 8933.1963 -533913.14 -524979.95 1018345.1 18.753568 0.18426557714067 1.82266573623022 -0.977288592292953 -0.950498518581824 8560000 1095.7392 350.40458 8860.4277 -533840.36 -524979.93 1018345.1 18.753568 0.18426557714067 1.79647874277947 -0.988241297303777 -0.920872520760221 8561000 1098.7567 375.45025 8884.8281 -533864.76 -524979.93 1018345.1 18.753568 0.18426557714067 1.96441006554029 -0.946288372283948 -0.969621130330674 8562000 1100.4817 -161.66854 8898.7768 -533878.72 -524979.94 1018345.1 18.753568 0.18426557714067 1.83527320174456 -0.945009461332093 -0.946195907017572 8563000 1102.2325 186.44056 8912.9342 -533892.87 -524979.94 1018345.1 18.753568 0.18426557714067 1.97414740003507 -0.964120730013962 -0.956331302529155 8564000 1102.6243 -178.98456 8916.1025 -533896.04 -524979.94 1018345.1 18.753568 0.18426557714067 1.9019795159145 -0.929897514512486 -0.960331872373254 8565000 1100.3334 -39.167097 8897.578 -533877.51 -524979.93 1018345.1 18.753568 0.18426557714067 1.90696654060218 -0.97636466617021 -0.985577276980142 8566000 1096.5453 183.25134 8866.9466 -533846.87 -524979.92 1018345.1 18.753568 0.18426557714067 2.01201172746291 -0.976800052268204 -0.944040571784862 8567000 1105.3253 -303.90368 8937.9437 -533917.88 -524979.94 1018345.1 18.753568 0.18426557714067 1.98899199712139 -0.88569257982521 -0.896361628045532 8568000 1102.1401 -689.79263 8912.1872 -533892.12 -524979.94 1018345.1 18.753568 0.18426557714067 1.99059188865561 -0.886898673371067 -0.927893457039336 8569000 1106.2558 -585.99919 8945.4675 -533925.41 -524979.95 1018345.1 18.753568 0.18426557714067 1.85643268425955 -0.915714550634339 -0.921665329382682 8570000 1102.5701 -63.509347 8915.6641 -533895.6 -524979.93 1018345.1 18.753568 0.18426557714067 1.97750771559312 -0.903452934836069 -0.937690646794558 8571000 1099.6339 -454.54711 8891.9218 -533871.85 -524979.93 1018345.1 18.753568 0.18426557714067 2.04613903998474 -0.92619706356764 -0.99213464886492 8572000 1104.3889 -426.02443 8930.3713 -533910.31 -524979.94 1018345.1 18.753568 0.18426557714067 1.9299318302161 -0.867217545412779 -0.966129790131523 8573000 1101.5563 -321.94832 8907.4664 -533887.4 -524979.93 1018345.1 18.753568 0.18426557714067 1.91995551220453 -0.913788547320867 -0.942657940052366 8574000 1102.3841 -211.69675 8914.1605 -533894.1 -524979.94 1018345.1 18.753568 0.18426557714067 1.98835924864134 -0.946396562645529 -0.978628419107139 8575000 1104.0244 -211.11422 8927.4245 -533907.36 -524979.94 1018345.1 18.753568 0.18426557714067 1.94947721336726 -0.894743643455834 -0.940608982725378 8576000 1104.1699 -380.41529 8928.6009 -533908.54 -524979.94 1018345.1 18.753568 0.18426557714067 1.98894452746407 -0.888600471686481 -0.997540984489916 8577000 1102.85 -342.6769 8917.9277 -533897.87 -524979.94 1018345.1 18.753568 0.18426557714067 1.95275670610128 -0.888661978686849 -0.965464188228849 8578000 1102.8863 -328.76846 8918.2213 -533898.16 -524979.94 1018345.1 18.753568 0.18426557714067 2.03148727942728 -0.918953545399392 -0.979742199424313 8579000 1102.0273 -442.63845 8911.2752 -533891.21 -524979.93 1018345.1 18.753568 0.18426557714067 2.04123582197392 -0.92422739791585 -1.01906722981418 8580000 1105.7827 -326.47065 8941.6419 -533921.58 -524979.94 1018345.1 18.753568 0.18426557714067 1.97580340276333 -0.873668914820077 -0.954273886966411 8581000 1104.8164 -492.86867 8933.8287 -533913.76 -524979.93 1018345.1 18.753568 0.18426557714067 1.94801090019649 -0.918649567571564 -0.962150855318047 8582000 1098.2625 -224.03492 8880.8316 -533860.75 -524979.92 1018345.1 18.753568 0.18426557714067 2.02296408384283 -0.937659511043697 -0.967417716330988 8583000 1104.3118 -392.95619 8929.7484 -533909.68 -524979.93 1018345.1 18.753568 0.18426557714067 2.03194533664253 -0.858562207603364 -0.945769373587436 8584000 1107.7254 -758.71252 8957.351 -533937.29 -524979.94 1018345.1 18.753568 0.18426557714067 1.9787823206222 -0.875928104182658 -0.962860330246886 8585000 1102.6631 -466.64629 8916.4167 -533896.35 -524979.93 1018345.1 18.753568 0.18426557714067 2.08307340763142 -0.91067692255127 -0.957615001184428 8586000 1104.8545 -715.93828 8934.1366 -533914.08 -524979.94 1018345.1 18.753568 0.18426557714067 2.05207888743412 -0.945444062258559 -0.950619680546332 8587000 1105.4387 -520.05048 8938.8602 -533918.8 -524979.94 1018345.1 18.753568 0.18426557714067 2.0812256341235 -0.926680245962826 -0.993100873404564 8588000 1106.3982 -538.14838 8946.6195 -533926.55 -524979.93 1018345.1 18.753568 0.18426557714067 2.00623946721506 -0.874020999870666 -0.911876880954776 8589000 1106.1674 -734.47195 8944.7531 -533924.69 -524979.94 1018345.1 18.753568 0.18426557714067 2.03587874265367 -0.878759815547839 -0.957140132147231 8590000 1108.2648 -666.59598 8961.7129 -533941.65 -524979.94 1018345.1 18.753568 0.18426557714067 2.03711497659801 -0.963541994830194 -0.99892943498557 8591000 1107.7279 -248.81182 8957.3716 -533937.31 -524979.94 1018345.1 18.753568 0.18426557714067 2.06210048478719 -0.899565270521969 -0.992941748885783 8592000 1108.9339 -565.31155 8967.1237 -533947.07 -524979.94 1018345.1 18.753568 0.18426557714067 2.05388495289476 -0.925905918502709 -0.952459209384809 8593000 1109.0192 -585.06608 8967.813 -533947.76 -524979.95 1018345.1 18.753568 0.18426557714067 2.1204434740866 -0.940292297789787 -0.927488853438183 8594000 1105.5819 -842.20774 8940.0181 -533919.96 -524979.94 1018345.1 18.753568 0.18426557714067 2.04492146563071 -0.895654633906684 -0.902833294561222 8595000 1107.7408 -821.44512 8957.4761 -533937.43 -524979.95 1018345.1 18.753568 0.18426557714067 2.05209468684039 -0.917894117328541 -0.960315841805368 8596000 1106.0821 -579.61576 8944.0631 -533924.01 -524979.94 1018345.1 18.753568 0.18426557714067 2.09873188681154 -0.90760852392125 -0.982997576479373 8597000 1104.9302 -693.75262 8934.7483 -533914.69 -524979.94 1018345.1 18.753568 0.18426557714067 2.09383588213616 -0.869198364963989 -0.971230492054651 8598000 1106.0454 -844.69008 8943.7662 -533923.7 -524979.94 1018345.1 18.753568 0.18426557714067 2.07557782427605 -0.877714891082869 -0.952483545463678 8599000 1102.7342 -817.93129 8916.9915 -533896.93 -524979.93 1018345.1 18.753568 0.18426557714067 1.98242692781278 -0.894019246680308 -0.920050184386591 8600000 1106.7303 -561.19166 8949.305 -533929.25 -524979.94 1018345.1 18.753568 0.18426557714067 2.11913059036495 -0.900366010265555 -1.02427134657773 8601000 1102.8448 -648.31078 8917.8854 -533897.82 -524979.94 1018345.1 18.753568 0.18426557714067 2.14983912402049 -0.898807234443208 -1.00371002388329 8602000 1107.3221 -824.40622 8954.0904 -533934.03 -524979.94 1018345.1 18.753568 0.18426557714067 2.01701493733897 -0.925863024075675 -1.00760389834898 8603000 1105.6843 -278.49338 8940.8465 -533920.79 -524979.95 1018345.1 18.753568 0.18426557714067 2.13324491888488 -0.929402141462968 -0.966734756459849 8604000 1108.0037 -790.36007 8959.6021 -533939.55 -524979.95 1018345.1 18.753568 0.18426557714067 2.13583158584679 -0.937542717874007 -1.01527042942023 8605000 1110.4499 -610.06146 8979.382 -533959.33 -524979.94 1018345.1 18.753568 0.18426557714067 2.0513228383244 -0.877680812188882 -0.990375246277028 8606000 1102.5893 -610.88927 8915.8195 -533895.75 -524979.93 1018345.1 18.753568 0.18426557714067 2.12143887096799 -0.948243552932738 -1.02381882382868 8607000 1106.8185 -497.92165 8950.0178 -533929.96 -524979.94 1018345.1 18.753568 0.18426557714067 2.13247250694575 -0.904717907816994 -0.973508431659928 8608000 1108.3065 -847.48722 8962.0501 -533942 -524979.95 1018345.1 18.753568 0.18426557714067 2.05221868692301 -0.85460039861604 -0.973206297540817 8609000 1104.4095 -748.03997 8930.5377 -533910.48 -524979.94 1018345.1 18.753568 Loop time of 48.1836 on 280 procs for 50000 steps with 62559 atoms Performance: 89.657 ns/day, 0.268 hours/ns, 1037.698 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.008 | 37.695 | 41.424 | 19.0 | 78.23 Neigh | 0.10615 | 0.11782 | 0.13084 | 1.4 | 0.24 Comm | 3.7211 | 6.5231 | 10.155 | 50.4 | 13.54 Output | 0.0042825 | 0.010607 | 0.010684 | 0.4 | 0.02 Modify | 2.2651 | 3.4371 | 4.9821 | 30.0 | 7.13 Other | | 0.4002 | | | 0.83 Nlocal: 223.425 ave 250 max 207 min Histogram: 12 39 62 56 35 30 24 12 7 3 Nghost: 2212.64 ave 2263 max 2164 min Histogram: 5 14 27 47 54 54 32 29 9 9 Neighs: 20350.5 ave 23860 max 18157 min Histogram: 12 37 46 65 40 41 23 13 2 1 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5698150 Ave neighs/atom = 91.0844 Neighbor list builds = 197 Dangerous builds = 0 unfix 26 fix 27 all npt temp 1100 1100 1 y 0 0 1 z 0 0 1 drag 1 variable srate equal 1.0e10 variable srate1 equal "v_srate/1.0e12" fix 28 all deform 1 x erate ${srate1} units box remap x fix 28 all deform 1 x erate 0.01 units box remap x # Output strain and stress info to file # for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa] # p2, p3, p4 are in MPa variable strain equal "(lx - v_L0)/v_L0" variable p1 equal "v_strain" variable p2 equal "-pxx/10000" variable p3 equal "-pyy/10000" variable p4 equal "-pzz/10000" fix def1 all print 1000 "${p1} ${p2} ${p3} ${p4}" file load.$a screen yes fix def1 all print 1000 "${p1} ${p2} ${p3} ${p4}" file load.2 screen yes run 20000 Per MPI rank memory allocation (min/avg/max) = 9.818 | 9.825 | 9.827 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 8609000 1104.4095 -748.03997 8930.5377 -533910.48 -524979.94 1018345.1 18.753568 0.196096390256306 3.64385492036716 -0.0438508972237177 0.0366226036797106 8610000 1099.8473 -12121.969 8893.6471 -533611.15 -524717.51 1024490.3 18.641077 0.207939046027712 3.51119946652733 0.0374737455791012 0.0388624270710273 8611000 1098.8194 -11958.335 8885.3348 -533311.55 -524426.21 1025611.2 18.620705 0.219781701799119 3.59143649220868 -0.0464343426923747 -0.0214198077474945 8612000 1101.4285 -11745.16 8906.4329 -533059.18 -524152.75 1027119.4 18.593363 0.231624357570526 3.4224394152685 -0.0807953390656807 -0.0417967395659838 8613000 1101.6498 -10999.385 8908.2223 -532769.99 -523861.77 1028486.8 18.568642 0.243467013341932 3.21404292240326 0.0070984583594609 -0.0340673594413949 8614000 1104.5042 -10623.479 8931.3039 -532528.89 -523597.59 1029415.3 18.551894 0.255309669113339 3.15063726234413 0.0323738979217401 -0.0624458757574209 8615000 1105.1982 -10401.786 8936.916 -532312.03 -523375.11 1030130.6 18.539011 0.267152324884746 3.2828717845124 0.0625470996939809 0.0140424943744321 8616000 1112.3239 -11198.1 8994.5361 -532175.7 -523181.17 1030877.1 18.525586 0.278994980656153 3.09842650208475 -0.00240339719794175 0.0331466734984528 8617000 1119.4005 -10430.469 9051.7588 -532065.49 -523013.73 1030743.3 18.527992 0.290837636427559 3.16656026225711 0.03396473242859 0.0278857312336758 8618000 1125.6112 -10761.27 9101.9802 -531966.66 -522864.68 1030937.7 18.524498 0.302680292198966 3.04933433757572 0.0337407171980709 -0.0619238383950076 8619000 1131.0629 -10070.413 9146.0642 -531879.02 -522732.96 1030683.9 18.529059 0.314522947970373 3.06317452153571 0.0117699040568685 -0.042570967297325 8620000 1135.8082 -10107.82 9184.4361 -531806.82 -522622.39 1030697.3 18.528818 0.326365603741779 3.41497364333113 -0.0271061674052397 -0.00573483682564832 8621000 1146.875 -11273.675 9273.9251 -531804.03 -522530.11 1030764.2 18.527616 0.338208259513186 3.34449416510866 -0.027088050761513 -0.0548841758124899 8622000 1149.3223 -10874.977 9293.7143 -531732.38 -522438.66 1030523.9 18.531936 0.350050915284592 3.78421760522923 0.0426873366702872 0.0826383381543133 8623000 1147.1663 -13031.697 9276.2802 -531627.25 -522350.97 1031337 18.517325 0.361893571055999 3.94896169019943 0.045736173167409 0.0110364074017088 8624000 1154.502 -13352.331 9335.5991 -531582.97 -522247.37 1031259.6 18.518715 0.373736226827406 4.19071962787968 -0.00403256946924843 -0.0281272632581911 8625000 1154.7726 -13861.746 9337.7869 -531486.38 -522148.6 1030861.6 18.525866 0.385578882598813 4.35335464192927 -0.000674053292333863 -0.013481937566059 8626000 1154.1908 -14463.872 9333.0826 -531376.69 -522043.6 1031332.3 18.51741 0.397421538370219 4.60725428488812 0.0250655459444888 -0.0123937753490538 8627000 1155.793 -15399.623 9346.0384 -531273.4 -521927.36 1031761.2 18.509712 0.409264194141626 5.08600661817984 0.0912040817180744 0.0389137223239257 8628000 1154.6742 -17386.935 9336.9912 -531129.44 -521792.45 1032523.8 18.496041 0.421106849913033 5.48475973174377 0.00565924727155211 0.067437487331665 8629000 1158.4006 -18526.034 9367.1237 -531013.02 -521645.89 1032982.5 18.487828 Loop time of 22.39 on 280 procs for 20000 steps with 62559 atoms Performance: 77.177 ns/day, 0.311 hours/ns, 893.255 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.395 | 16.391 | 17.117 | 7.8 | 73.21 Neigh | 0.10205 | 0.1137 | 0.12026 | 1.2 | 0.51 Comm | 2.5131 | 3.0411 | 4.0522 | 17.2 | 13.58 Output | 0.0017206 | 0.0046774 | 0.004714 | 0.3 | 0.02 Modify | 2.2605 | 2.57 | 2.8312 | 6.8 | 11.48 Other | | 0.2699 | | | 1.21 Nlocal: 223.425 ave 236 max 210 min Histogram: 3 12 20 40 39 66 60 24 13 3 Nghost: 2277 ave 2316 max 2231 min Histogram: 4 11 18 39 44 57 40 29 32 6 Neighs: 20362.5 ave 22118 max 18781 min Histogram: 6 20 40 47 38 52 37 24 10 6 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5701490 Ave neighs/atom = 91.1378 Neighbor list builds = 176 Dangerous builds = 0 unfix 28 unfix 27 next a jump in.MoTaTiWZr1100 loop fix 25 all npt temp 1100 1100 1 iso 0 0 1 drag 1 thermo 1000 thermo_style custom step temp press ke pe etotal vol density run 90000 Per MPI rank memory allocation (min/avg/max) = 9.818 | 9.825 | 9.828 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 8629000 1158.4006 -18546.492 9367.1237 -531012.67 -521645.55 1032982.5 18.487828 0.416909028671967 3.39106687331428 -1.68135048889822 -1.76398827229759 8630000 1169.675 180.90629 9458.2916 -531333.06 -521874.77 1023829.9 18.653101 0.416704554178694 3.45186219839404 -1.70705115510717 -1.76120849359513 8631000 1164.9004 54.658168 9419.6827 -531509.74 -522090.06 1023386.7 18.661179 0.416540175118087 3.4166404621719 -1.64262049240031 -1.6993581090116 8632000 1156.8558 -248.87287 9354.6324 -531644.89 -522290.26 1023030.6 18.667676 0.416450588876033 3.18399105312767 -1.49366928939046 -1.53386142513825 8633000 1149.2747 -521.53446 9293.3297 -531769.21 -522475.88 1022836.5 18.671219 0.4161854422653 3.14946414140696 -1.41007209011707 -1.66740346003814 8634000 1140.6294 -239.96197 9223.4215 -531866.5 -522643.08 1022262.2 18.681708 0.415919948701151 2.9791142029745 -1.47376979313439 -1.75799936383496 8635000 1138.1605 842.18318 9203.4575 -531997.22 -522793.76 1021687.4 18.692219 0.416147165367926 3.21717243967904 -1.41097719247065 -1.58507229225776 8636000 1128.8726 -737.07652 9128.353 -532058.62 -522930.26 1022179.3 18.683223 0.415842661052444 3.0609033652194 -1.44067093300732 -1.65293145921097 8637000 1131.7631 108.99676 9151.7267 -532208.5 -523056.78 1021520.1 18.69528 0.415831326329498 3.14659851625725 -1.5058278293355 -1.61349218824526 8638000 1128.5431 -90.928329 9125.6888 -532298.36 -523172.67 1021495.5 18.695729 0.41561770214729 2.92253478161781 -1.44364252994772 -1.57068170404348 8639000 1122.994 305.96484 9080.8175 -532360.99 -523280.17 1021033.2 18.704194 0.415611832460135 3.09359052194594 -1.44408065668105 -1.55942302290087 8640000 1116.9147 -300.28947 9031.6582 -532411.41 -523379.75 1021020.5 18.704427 0.415472228722171 2.9981567771687 -1.4642768861873 -1.60532015095567 8641000 1118.1182 238.1342 9041.3898 -532510.76 -523469.37 1020718.5 18.709961 0.415338537824321 3.06109984557322 -1.55520201666286 -1.68475755500892 8642000 1114.7069 596.19909 9013.8058 -532562.7 -523548.9 1020429.3 18.715264 0.41540708014307 3.07615070250206 -1.50276293280336 -1.60130452600372 8643000 1108.3471 93.055854 8962.3784 -532579.84 -523617.46 1020577.5 18.712545 0.415408186557508 2.96137482335282 -1.3576985375687 -1.58779852203758 8644000 1107.204 -52.925879 8953.1353 -532627.06 -523673.93 1020579.9 18.712501 0.415332118718423 2.95486749994682 -1.45622325692323 -1.59200907646196 8645000 1104.8635 311.21611 8934.2094 -532654.57 -523720.36 1020415.4 18.715519 0.415440162853277 3.01600400659419 -1.41445950040123 -1.48358122799776 8646000 1107.7194 -393.21093 8957.3028 -532718.64 -523761.34 1020649.1 18.711233 0.415343153643645 2.98285220316024 -1.38651708583006 -1.57125392042665 8647000 1106.705 -83.60399 8949.1004 -532745.07 -523795.97 1020439.3 18.715081 0.415304848459193 2.91263580014658 -1.48667542616436 -1.57093898619414 8648000 1093.7487 483.26204 8844.3323 -532667.01 -523822.68 1020356.4 18.7166 0.415369067190915 2.94641183485099 -1.40692284493032 -1.50756257252539 8649000 1102.7037 -106.42139 8916.7446 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-1.59660709469042 8656000 1094.8768 573.39657 8853.4546 -532738.27 -523884.82 1019905.7 18.724871 0.415221078592816 2.93385245796481 -1.37340106582778 -1.56476371962495 8657000 1098.1075 14.374425 8879.5784 -532766.79 -523887.21 1020175.2 18.719924 0.415339312150657 3.03717215634579 -1.37064829099529 -1.4513425447723 8658000 1100.4987 -717.27107 8898.9144 -532785.86 -523886.95 1020431 18.715233 0.415218162650835 2.89197854708631 -1.40090156185284 -1.43548701612144 8659000 1101.4682 -185.2999 8906.7544 -532794.28 -523887.53 1020168.9 18.72004 0.415314979658768 2.94110347693088 -1.32613520820514 -1.43835087526422 8660000 1102.8778 -588.72464 8918.152 -532805.09 -523886.94 1020378.3 18.716198 0.415224307228434 2.9421619816526 -1.51588948923548 -1.5105898972527 8661000 1099.0856 281.05802 8887.4874 -532778.68 -523891.19 1020182.2 18.719796 0.415282727135477 2.92647903931488 -1.3611911718078 -1.46461089615329 8662000 1099.63 -335.5899 8891.8898 -532788.44 -523896.55 1020308.6 18.717478 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2.75842246468057 -1.27656741671208 -1.65254168906257 8696000 1103.6873 568.95547 8924.6982 -532928.02 -524003.33 1019351.7 18.735049 0.415096906238383 2.88242394278434 -1.16527646142749 -1.52335411820305 8697000 1097.9383 -645.97788 8878.2103 -532892.28 -524014.07 1019906.7 18.724853 0.414848289135176 2.79880061599741 -1.25646703627228 -1.67266631034785 8698000 1101.497 434.44244 8906.9871 -532930.97 -524023.98 1019369.3 18.734725 0.41494648656437 2.76292498443073 -1.24127524988858 -1.53544993900876 8699000 1097.5201 46.000682 8874.829 -532904.85 -524030.02 1019581.5 18.730825 0.414901989951435 2.64745366268329 -1.17156421052183 -1.55667077278788 8700000 1106.5264 269.27107 8947.6562 -532980.86 -524033.21 1019485.4 18.732592 0.414918870770931 2.87887514978621 -1.18356325155412 -1.69586267858733 8701000 1099.9516 1.8359345 8894.4904 -532932.35 -524037.86 1019521.8 18.731922 0.414854870264474 2.68944600596466 -1.22094354867027 -1.62910733686183 8702000 1102.9363 535.3496 8918.6254 -532962.83 -524044.21 1019383.5 18.734464 0.414916332922803 2.95150699006893 -1.22728653531575 -1.67640133427719 8703000 1103.2577 -159.39707 8921.2245 -532968.81 -524047.59 1019516.4 18.732023 0.414980279762338 2.86026482282007 -1.14522779635949 -1.56307094854501 8704000 1102.3144 -506.55359 8913.5962 -532963.75 -524050.15 1019654.6 18.729483 0.415012196060414 2.82646521467341 -1.18522105690583 -1.57909160116543 8705000 1099.4535 -207.17519 8890.4629 -532945.8 -524055.33 1019723.6 18.728216 0.414912540058366 2.79763186989435 -1.18632760140762 -1.5979612630145 8706000 1101.2844 -44.476685 8905.2674 -532964.74 -524059.47 1019508.2 18.732173 0.414903034360548 2.79926758226037 -1.21006052591847 -1.52723827679178 8707000 1102.2201 -206.5626 8912.834 -532975.45 -524062.61 1019487.6 18.732551 0.414882255074552 2.78536262440543 -1.21624448324486 -1.64697261661814 8708000 1099.2102 259.51492 8888.4951 -532955.01 -524066.52 1019442.7 18.733376 0.414816331833619 2.82448977371052 -1.22019700769644 -1.61594961701373 8709000 1101.2981 38.85617 8905.3785 -532977.56 -524072.18 1019300.2 18.735995 0.414968692375733 2.78432795171603 -1.12056875046469 -1.53738765411513 8710000 1104.0377 -421.23849 8927.5317 -533010.37 -524082.84 1019629.5 18.729943 0.414892953750122 2.83872767597321 -1.20138339228348 -1.5914526204504 8711000 1099.9207 -152.97221 8894.2407 -532983.74 -524089.5 1019465.8 18.732951 0.414966291971246 2.88589563657583 -1.0992572971822 -1.56509312078003 8712000 1101.2832 -738.48406 8905.2583 -532996.44 -524091.18 1019624.4 18.730038 0.414891001929953 2.83133288658585 -1.16681529561542 -1.62270299616616 8713000 1097.6821 -139.38198 8876.139 -532970.61 -524094.47 1019461.6 18.733029 0.4148282919791 2.73414623539802 -1.22427470116508 -1.63595746990652 8714000 1099.7984 420.28645 8893.2516 -532990.29 -524097.04 1019326.1 18.73552 0.414953584827191 2.84115547349696 -1.1347341113244 -1.61916520117315 8715000 1100.233 -290.85387 8896.7659 -532994.46 -524097.7 1019596.9 18.730543 0.414847405060525 2.73998503936851 -1.16523072360085 -1.63899600061507 8716000 1102.2355 214.13895 8912.9583 -533013.23 -524100.27 1019367.4 18.73476 0.414942518923962 2.8449513573107 -1.20266990714458 -1.65795456289971 8717000 1097.4277 52.243709 8874.0817 -532978.22 -524104.13 1019573 18.730983 0.414960009495548 2.82122525096118 -1.1696715055662 -1.64180334185996 8718000 1096.9045 -32.501345 8869.8508 -532976.36 -524106.51 1019610.8 18.730288 0.414930690741276 2.87032218357464 -1.11578210114626 -1.6389529751387 8719000 1102.6568 -385.29036 8916.3655 -533023.9 -524107.54 1019547.4 18.731452 Loop time of 89.221 on 280 procs for 90000 steps with 62559 atoms Performance: 87.154 ns/day, 0.275 hours/ns, 1008.732 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.062 | 67.297 | 69.956 | 15.0 | 75.43 Neigh | 0.26844 | 0.28473 | 0.30223 | 1.2 | 0.32 Comm | 6.888 | 9.4965 | 12.719 | 41.0 | 10.64 Output | 0.0076994 | 0.019177 | 0.01932 | 0.5 | 0.02 Modify | 10.861 | 11.418 | 12.436 | 8.0 | 12.80 Other | | 0.7058 | | | 0.79 Nlocal: 223.425 ave 235 max 211 min Histogram: 3 8 22 35 49 72 40 43 5 3 Nghost: 2292.85 ave 2335 max 2252 min Histogram: 5 9 25 53 52 60 42 21 12 1 Neighs: 20493.1 ave 22010 max 18913 min Histogram: 5 13 24 41 45 61 41 28 15 7 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5738072 Ave neighs/atom = 91.7226 Neighbor list builds = 473 Dangerous builds = 0 unfix 25 fix 26 all nve thermo 1000 thermo_style custom step temp press ke pe etotal vol density run 50000 Per MPI rank memory allocation (min/avg/max) = 9.819 | 9.825 | 9.828 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 8719000 1102.6568 -385.29036 8916.3655 -533023.9 -524107.54 1019547.4 18.731452 0.414930690741276 2.85893013989637 -1.14871296587154 -1.6527218446052 8720000 1105.121 -191.6511 8936.2912 -533043.84 -524107.54 1019547.4 18.731452 0.414930690741276 2.72731240904048 -1.11683459723071 -1.55195900334014 8721000 1103.3034 -195.06269 8921.5937 -533029.14 -524107.54 1019547.4 18.731452 0.414930690741276 2.87960278825714 -1.13978585656136 -1.66393236354087 8722000 1100.7226 -252.94856 8900.725 -533008.26 -524107.53 1019547.4 18.731452 0.414930690741276 2.8778455881727 -1.21027782561429 -1.66960717496883 8723000 1099.7514 6.7980414 8892.8712 -533000.41 -524107.54 1019547.4 18.731452 0.414930690741276 2.80773773592984 -1.14207914930326 -1.60733242311125 8724000 1100.5655 -194.42055 8899.4543 -533007 -524107.54 1019547.4 18.731452 0.414930690741276 2.87449949728379 -1.16567229117726 -1.60390488519814 8725000 1098.7951 -349.74107 8885.1385 -532992.68 -524107.54 1019547.4 18.731452 0.414930690741276 2.83327523108196 -1.14659111718846 -1.65957612296786 8726000 1096.9162 -90.35997 8869.945 -532977.48 -524107.54 1019547.4 18.731452 0.414930690741276 2.78781659697522 -1.0917412188168 -1.57882313168943 8727000 1104.3872 -390.84082 8930.3576 -533037.91 -524107.55 1019547.4 18.731452 0.414930690741276 2.82182515385498 -1.03948344011342 -1.61165253063138 8728000 1099.2354 -568.96394 8888.6993 -532996.25 -524107.55 1019547.4 18.731452 0.414930690741276 2.88351137810194 -0.939771101346687 -1.63375369688998 8729000 1106.3783 -1033.2886 8946.4586 -533054.01 -524107.56 1019547.4 18.731452 0.414930690741276 2.81169043422317 -0.976891071526821 -1.63512997234836 8730000 1104.1582 -665.56463 8928.5061 -533036.06 -524107.55 1019547.4 18.731452 0.414930690741276 2.81862375861406 -1.03254857029361 -1.65510735498573 8731000 1101.3449 -436.55944 8905.7568 -533013.3 -524107.54 1019547.4 18.731452 0.414930690741276 2.72142249468261 -0.909465490975034 -1.60881269326711 8732000 1100.2371 -677.1477 8896.7992 -533004.34 -524107.54 1019547.4 18.731452 0.414930690741276 2.81907569907731 -0.934126590310132 -1.61025978210172 8733000 1100.586 -915.63109 8899.6207 -533007.15 -524107.53 1019547.4 18.731452 0.414930690741276 2.78561125150942 -0.868391305589338 -1.6537266231228 8734000 1106.7454 -878.31108 8949.4271 -533056.97 -524107.54 1019547.4 18.731452 0.414930690741276 2.67802398331618 -0.883541674926592 -1.69358741464001 8735000 1102.5049 -336.31631 8915.1368 -533022.68 -524107.54 1019547.4 18.731452 0.414930690741276 2.68811448336381 -0.845907007900906 -1.59627021548049 8736000 1104.6025 -819.79087 8932.0991 -533039.64 -524107.54 1019547.4 18.731452 0.414930690741276 2.73244300489344 -0.785268018977896 -1.62748622070523 8737000 1107.5204 -1065.6292 8955.6935 -533063.25 -524107.55 1019547.4 18.731452 0.414930690741276 2.68267082120464 -0.869878817844752 -1.59312587740315 8738000 1107.889 -732.22042 8958.6739 -533066.22 -524107.55 1019547.4 18.731452 0.414930690741276 2.84547716719263 -0.801778538411327 -1.69324360923095 8739000 1101.4937 -1168.1834 8906.9601 -533014.49 -524107.53 1019547.4 18.731452 0.414930690741276 2.77494565346253 -0.869232954367085 -1.61344058155086 8740000 1107.5188 -974.24039 8955.6809 -533063.23 -524107.55 1019547.4 18.731452 0.414930690741276 2.65467089097824 -0.874889320427208 -1.63870644676736 8741000 1097.1356 -470.25041 8871.7198 -532979.25 -524107.53 1019547.4 18.731452 0.414930690741276 2.72420681254893 -0.860840977746968 -1.58706692657087 8742000 1104.3283 -920.99636 8929.8817 -533037.42 -524107.54 1019547.4 18.731452 0.414930690741276 2.65957281813404 -0.80454724667324 -1.62668980371104 8743000 1096.791 -761.11923 8868.9332 -532976.47 -524107.53 1019547.4 18.731452 0.414930690741276 2.62439361835189 -0.80458258385638 -1.63377272024526 8744000 1106.1692 -620.12771 8944.7676 -533052.32 -524107.55 1019547.4 18.731452 0.414930690741276 2.69781960802464 -0.863128016160918 -1.63258122244372 8745000 1107.249 -673.70123 8953.4991 -533061.05 -524107.55 1019547.4 18.731452 0.414930690741276 2.76584168828458 -0.905238995656511 -1.60284876583891 8746000 1104.9635 -859.17976 8935.0178 -533042.56 -524107.55 1019547.4 18.731452 0.414930690741276 2.73565876305957 -0.814392584938216 -1.63774921827998 8747000 1102.9099 -945.05653 8918.4119 -533025.96 -524107.55 1019547.4 18.731452 0.414930690741276 2.7054028941067 -0.890410551734759 -1.58630771037238 8748000 1103.1129 -762.28211 8920.0534 -533027.6 -524107.55 1019547.4 18.731452 0.414930690741276 2.66562068023871 -0.800942561810519 -1.61022473047562 8749000 1105.8628 -848.17796 8942.2901 -533049.84 -524107.55 1019547.4 18.731452 0.414930690741276 2.72660375735001 -0.792604262915141 -1.66928044900269 8750000 1105.2502 -882.39682 8937.3364 -533044.89 -524107.55 1019547.4 18.731452 0.414930690741276 2.65904519643151 -0.822576098677702 -1.54169904018244 8751000 1106.6836 -982.56686 8948.9268 -533056.48 -524107.55 1019547.4 18.731452 0.414930690741276 2.70566682308536 -0.858369505766896 -1.60795712726754 8752000 1107.5483 -797.80063 8955.919 -533063.47 -524107.55 1019547.4 18.731452 0.414930690741276 2.75321507392925 -0.843393734878715 -1.64880965901372 8753000 1103.3667 -870.03893 8922.1057 -533029.65 -524107.54 1019547.4 18.731452 0.414930690741276 2.7620807964602 -0.838534896730637 -1.61658459623946 8754000 1104.3956 -1023.2043 8930.4254 -533037.97 -524107.55 1019547.4 18.731452 0.414930690741276 2.7696185925928 -0.857040286686888 -1.63959608972833 8755000 1104.8788 -909.94072 8934.3333 -533041.88 -524107.54 1019547.4 18.731452 0.414930690741276 2.72429403092637 -0.840735555563393 -1.62462992747056 8756000 1107.0641 -863.09516 8952.0037 -533059.57 -524107.56 1019547.4 18.731452 0.414930690741276 2.70669232001971 -0.810449086271431 -1.62207801224315 8757000 1100.0494 -913.88407 8895.2815 -533002.83 -524107.54 1019547.4 18.731452 0.414930690741276 2.72324446045986 -0.826923119928202 -1.67925121134671 8758000 1098.8229 -723.5671 8885.3633 -532992.9 -524107.54 1019547.4 18.731452 0.414930690741276 2.75385099232001 -0.816975798201202 -1.62481165251199 8759000 1109.9089 -1040.2118 8975.0079 -533082.57 -524107.56 1019547.4 18.731452 0.414930690741276 2.71037744505851 -0.811473472234174 -1.6148616316779 8760000 1103.9135 -946.8078 8926.5274 -533034.08 -524107.55 1019547.4 18.731452 0.414930690741276 2.70264525366451 -0.782001890820839 -1.63807060033145 8761000 1108.4643 -941.90921 8963.3259 -533070.88 -524107.56 1019547.4 18.731452 0.414930690741276 2.73927952615433 -0.82495675972662 -1.63911612762119 8762000 1108.296 -917.35546 8961.9655 -533069.53 -524107.56 1019547.4 18.731452 0.414930690741276 2.77747589090285 -0.83203210418368 -1.65310274644559 8763000 1105.0532 -974.47013 8935.7434 -533043.3 -524107.55 1019547.4 18.731452 0.414930690741276 2.74374731774629 -0.866006965182684 -1.6970471666045 8764000 1104.8017 -602.31062 8933.7094 -533041.26 -524107.55 1019547.4 18.731452 0.414930690741276 2.7438327260149 -0.805743280999126 -1.634044553964 8765000 1106.2454 -1013.483 8945.3838 -533052.94 -524107.56 1019547.4 18.731452 0.414930690741276 2.78465320646273 -0.84743976681585 -1.66026631185384 8766000 1108.5105 -923.15709 8963.7002 -533071.26 -524107.56 1019547.4 18.731452 0.414930690741276 2.74205666580655 -0.828510109645236 -1.66416713751038 8767000 1105.4437 -831.26473 8938.9012 -533046.46 -524107.56 1019547.4 18.731452 0.414930690741276 2.74241521644345 -0.824988946613215 -1.66057945970376 8768000 1106.3294 -856.15603 8946.0632 -533053.62 -524107.56 1019547.4 18.731452 0.414930690741276 2.71727414814782 -0.872859942140279 -1.66590582534255 8769000 1101.6445 -595.02794 8908.1799 -533015.72 -524107.54 1019547.4 18.731452 Loop time of 45.0974 on 280 procs for 50000 steps with 62559 atoms Performance: 95.793 ns/day, 0.251 hours/ns, 1108.711 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.145 | 36.712 | 38.18 | 11.8 | 81.41 Neigh | 0.13183 | 0.13922 | 0.14613 | 0.8 | 0.31 Comm | 3.6935 | 4.9997 | 6.6553 | 30.7 | 11.09 Output | 0.0043958 | 0.010745 | 0.010813 | 0.4 | 0.02 Modify | 2.3863 | 2.8481 | 3.5107 | 11.5 | 6.32 Other | | 0.3873 | | | 0.86 Nlocal: 223.425 ave 235 max 210 min Histogram: 6 7 18 23 53 45 74 33 18 3 Nghost: 2294.68 ave 2339 max 2248 min Histogram: 2 10 8 53 56 70 46 24 9 2 Neighs: 20464.1 ave 22082 max 18895 min Histogram: 8 15 29 44 45 46 44 35 13 1 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5729959 Ave neighs/atom = 91.5929 Neighbor list builds = 231 Dangerous builds = 0 unfix 26 fix 27 all npt temp 1100 1100 1 y 0 0 1 z 0 0 1 drag 1 variable srate equal 1.0e10 variable srate1 equal "v_srate/1.0e12" fix 28 all deform 1 x erate ${srate1} units box remap x fix 28 all deform 1 x erate 0.01 units box remap x # Output strain and stress info to file # for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa] # p2, p3, p4 are in MPa variable strain equal "(lx - v_L0)/v_L0" variable p1 equal "v_strain" variable p2 equal "-pxx/10000" variable p3 equal "-pyy/10000" variable p4 equal "-pzz/10000" fix def1 all print 1000 "${p1} ${p2} ${p3} ${p4}" file load.$a screen yes fix def1 all print 1000 "${p1} ${p2} ${p3} ${p4}" file load.3 screen yes run 20000 Per MPI rank memory allocation (min/avg/max) = 9.819 | 9.825 | 9.828 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 8769000 1101.6445 -595.02794 8908.1799 -533015.72 -524107.54 1019547.4 18.731452 0.429065848341782 5.16701660538637 0.00968310739024989 -0.0201749607970433 8770000 1101.8018 -17188.246 8909.4518 -532679.32 -523769.87 1027192.4 18.592041 0.443215155249195 5.52484498004169 0.020727188064363 0.00638301014857969 8771000 1102.4989 -18506.336 8915.0884 -532299.89 -523384.8 1028734.6 18.56417 0.457364462156607 6.05863852823755 0.0587903495624121 0.043335419661436 8772000 1103.9726 -20535.682 8927.0053 -531907.46 -522980.46 1031047.8 18.52252 0.47151376906402 6.8360733756181 -0.0193297820384458 -0.0438970016864968 8773000 1097.3312 -22575.938 8873.3014 -531411.47 -522538.17 1032938.1 18.488624 0.485663075971433 7.29866589886338 -0.0238065010593566 0.0320049704445484 8774000 1105.1557 -24355.983 8936.5723 -530998.16 -522061.59 1035480.5 18.443228 0.499812382878846 7.50533479846458 -0.0146820500008827 0.0349052938038378 8775000 1106.8134 -25084.957 8949.9763 -530547.55 -521597.57 1038027.7 18.397971 0.513961689786258 8.00965963501959 0.0136807262483566 -0.0222036445161333 8776000 1110.0535 -26670.206 8976.1771 -530099.08 -521122.9 1040294.5 18.357881 0.528110996693671 8.31181472234079 0.0191211357889855 0.00926827538300441 8777000 1123.7245 -27800.423 9086.724 -529729.86 -520643.14 1040633.6 18.3519 0.542260303601084 8.76317842686931 -0.0113096467580621 0.0204763238673926 8778000 1161.2249 -29240.882 9389.962 -529599.74 -520209.78 1038254.5 18.393951 0.556409610508497 9.09461430250181 0.0378373911765473 0.0347270527630412 8779000 1196.1072 -30556.985 9672.0291 -529531.99 -519859.96 1037060.9 18.415122 0.570558917415909 9.73424186973706 0.0286102792029676 0.0322417768083619 8780000 1196.041 -32650.019 9671.4937 -529214.97 -519543.47 1037791.6 18.402156 0.584708224323322 10.6810877144595 0.0257246465270586 0.00945367694127537 8781000 1194.0631 -35720.568 9655.4999 -528821.85 -519166.35 1040500.5 18.354246 0.598857531230735 12.3655867225086 -0.0233459330306386 -0.022438733684651 8782000 1189.9422 -41065.643 9622.1774 -528330.16 -518707.98 1044104.1 18.2909 0.613006838138147 13.4716495922385 -0.11688333426736 0.01901191251648 8783000 1178.7285 -44578.87 9531.5006 -527685.94 -518154.44 1047359.1 18.234054 0.62715614504556 13.5011372156668 -0.0634416712613614 -0.0146299171186081 8784000 1188.716 -44743.163 9612.2623 -527184.28 -517572.02 1050146.5 18.185656 0.641305451952973 12.9235539438758 0.0602062920455952 0.0434575954028702 8785000 1202.8276 -43423.685 9726.3724 -526754.69 -517028.32 1052317.9 18.148131 0.655454758860386 11.2275369150823 0.0815862844747982 0.0463654455088212 8786000 1236.3067 -37851.305 9997.0929 -526594.52 -516597.43 1051527.9 18.161766 0.669604065767799 9.23679637701048 0.0725889314857601 -0.0238038519695204 8787000 1259.7516 -30951.676 10186.674 -526533.06 -516346.39 1048298.3 18.217719 0.683753372675212 7.80901009728146 0.0710084571776528 0.00481385733982085 8788000 1271.9573 -26282.554 10285.372 -526538.13 -516252.76 1045759.4 18.261947 0.697902679582624 7.36264380332067 0.034619476797389 -0.00697418404105784 8789000 1272.8215 -24634.092 10292.36 -526524.9 -516232.54 1045170.9 18.272231 Loop time of 21.9978 on 280 procs for 20000 steps with 62559 atoms Performance: 78.553 ns/day, 0.306 hours/ns, 909.182 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.256 | 16.156 | 16.866 | 7.9 | 73.45 Neigh | 0.11194 | 0.12497 | 0.13327 | 1.3 | 0.57 Comm | 2.2103 | 2.8388 | 3.8075 | 18.9 | 12.90 Output | 0.0017729 | 0.0047584 | 0.0047899 | 0.3 | 0.02 Modify | 2.364 | 2.6034 | 2.916 | 7.2 | 11.83 Other | | 0.2695 | | | 1.23 Nlocal: 223.425 ave 245 max 204 min Histogram: 3 8 25 54 73 54 40 18 3 2 Nghost: 2370.77 ave 2443 max 2305 min Histogram: 7 16 35 44 53 45 36 27 9 8 Neighs: 20294.4 ave 22732 max 18365 min Histogram: 10 23 40 45 56 41 34 22 7 2 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5682425 Ave neighs/atom = 90.8331 Neighbor list builds = 195 Dangerous builds = 0 unfix 28 unfix 27 next a jump in.MoTaTiWZr1100 loop fix 25 all npt temp 1100 1100 1 iso 0 0 1 drag 1 thermo 1000 thermo_style custom step temp press ke pe etotal vol density run 90000 Per MPI rank memory allocation (min/avg/max) = 9.819 | 9.826 | 9.829 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 8789000 1272.8215 -24653.81 10292.36 -526524.44 -516232.08 1045170.9 18.272231 0.690977274540397 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-1.43710799546414 8869000 1096.4067 21.416921 8865.8252 -533557.13 -524691.31 1017804.7 18.763524 0.6829925504179 2.53230377849301 -1.02330374423003 -1.34406814043304 8870000 1104.6803 -549.77298 8932.7281 -533627.61 -524694.88 1017852 18.762653 0.682911838039425 2.46185054505396 -1.02739840131751 -1.43040191736056 8871000 1104.1499 -13.500755 8928.4389 -533627.22 -524698.78 1017705.6 18.765352 0.682856097971462 2.382687475275 -1.01281686309584 -1.41341675428436 8872000 1100.8176 145.15381 8901.4931 -533608.06 -524706.57 1017604.4 18.767217 0.682866193119416 2.43464813487096 -1.05712598836318 -1.3735404234252 8873000 1101.965 -13.27241 8910.7713 -533623.57 -524712.8 1017622.8 18.766879 0.682748635012701 2.37078673029609 -1.10773299353898 -1.44462856652553 8874000 1094.8512 605.24943 8853.2469 -533570.58 -524717.33 1017409.5 18.770813 0.682921017814812 2.42651170432052 -1.05207616173613 -1.33690884432924 8875000 1098.8865 -125.08899 8885.8776 -533606.68 -524720.8 1017722.2 18.765045 0.682915188971171 2.42405495786253 -1.06414695483802 -1.38706823960228 8876000 1100.2544 90.534122 8896.9392 -533621.46 -524724.53 1017711.6 18.76524 0.682968013501814 2.55222313564184 -1.07068467420568 -1.38032268341237 8877000 1100.2787 -337.38593 8897.1352 -533626.88 -524729.74 1017807.5 18.763473 0.682876484249647 2.49587758719407 -1.07088108641441 -1.43081225414622 8878000 1103.603 19.385845 8924.0169 -533659.99 -524735.97 1017641.4 18.766535 0.682787118179034 2.40756337915622 -1.08246311050598 -1.43844808022489 8879000 1098.861 377.82604 8885.6717 -533627.79 -524742.12 1017479.3 18.769525 Loop time of 97.7232 on 280 procs for 90000 steps with 62559 atoms Performance: 79.572 ns/day, 0.302 hours/ns, 920.969 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.985 | 67.993 | 70.98 | 16.9 | 69.58 Neigh | 0.33407 | 0.35738 | 0.38164 | 1.5 | 0.37 Comm | 6.9384 | 9.4208 | 13.176 | 42.4 | 9.64 Output | 0.0076208 | 0.018738 | 0.018875 | 0.5 | 0.02 Modify | 18.457 | 19.238 | 20.376 | 8.6 | 19.69 Other | | 0.6957 | | | 0.71 Nlocal: 223.425 ave 237 max 210 min Histogram: 5 13 24 31 62 67 37 32 8 1 Nghost: 2410.5 ave 2462 max 2360 min Histogram: 5 20 37 38 38 40 42 42 14 4 Neighs: 20291.7 ave 21870 max 18715 min Histogram: 5 10 21 52 57 55 36 26 10 8 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5681665 Ave neighs/atom = 90.8209 Neighbor list builds = 598 Dangerous builds = 0 unfix 25 fix 26 all nve thermo 1000 thermo_style custom step temp press ke pe etotal vol density run 50000 Per MPI rank memory allocation (min/avg/max) = 9.82 | 9.827 | 9.829 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 8879000 1098.861 377.82604 8885.6717 -533627.79 -524742.12 1017479.3 18.769525 0.682787118179034 2.45115701130672 -1.08421487129722 -1.44573801219365 8880000 1104.6759 262.65291 8932.6924 -533674.81 -524742.12 1017479.3 18.769525 0.682787118179034 2.40270944308701 -1.11141008736394 -1.43892640221684 8881000 1099.5727 492.09015 8891.4264 -533633.54 -524742.11 1017479.3 18.769525 0.682787118179034 2.38546404607036 -1.11692243570575 -1.44886207617195 8882000 1102.9457 601.06822 8918.7014 -533660.81 -524742.11 1017479.3 18.769525 0.682787118179034 2.48349454508513 -1.0909231088232 -1.44042718808472 8883000 1106.4511 159.51917 8947.0473 -533689.17 -524742.12 1017479.3 18.769525 0.682787118179034 2.42421120649734 -1.14232972150033 -1.46810038906056 8884000 1098.9652 620.72968 8886.5138 -533628.62 -524742.1 1017479.3 18.769525 0.682787118179034 2.46474415231888 -1.2108952306035 -1.44696102788532 8885000 1099.8393 643.70702 8893.5821 -533635.69 -524742.11 1017479.3 18.769525 0.682787118179034 2.50370162904588 -1.19318833612417 -1.42839593993779 8886000 1101.1856 392.94216 8904.4686 -533646.58 -524742.11 1017479.3 18.769525 0.682787118179034 2.47590799925784 -1.11878660686063 -1.40328053883964 8887000 1103.6732 153.86382 8924.5846 -533666.7 -524742.11 1017479.3 18.769525 0.682787118179034 2.46387172950268 -1.13627519355408 -1.43334494222539 8888000 1098.0056 352.49469 8878.7545 -533620.85 -524742.1 1017479.3 18.769525 0.682787118179034 2.50215350993163 -1.13466609531209 -1.44379073147451 8889000 1107.1286 254.34439 8952.5259 -533694.64 -524742.11 1017479.3 18.769525 0.682787118179034 2.49317141908318 -1.11502879321447 -1.41710196311468 8890000 1105.1404 129.86446 8936.448 -533678.56 -524742.11 1017479.3 18.769525 0.682787118179034 2.44454519787354 -1.1627320245983 -1.42572651017296 8891000 1104.1895 479.71112 8928.7595 -533670.86 -524742.1 1017479.3 18.769525 0.682787118179034 2.45192454201976 -1.15946733388686 -1.35858958885955 8892000 1105.7167 220.44127 8941.1084 -533683.21 -524742.11 1017479.3 18.769525 0.682787118179034 2.50541625684475 -1.08058231210701 -1.33212910248848 8893000 1110.3303 -309.01614 8978.4148 -533720.53 -524742.12 1017479.3 18.769525 0.682787118179034 2.4561898506126 -1.11880505429373 -1.30194981417836 8894000 1109.2386 -118.11661 8969.5876 -533711.69 -524742.1 1017479.3 18.769525 0.682787118179034 2.52185836838965 -1.1403761732491 -1.27839699511909 8895000 1112.5811 -343.61733 8996.6158 -533738.73 -524742.12 1017479.3 18.769525 0.682787118179034 2.52858085500188 -1.1455580354335 -1.3101686823084 8896000 1115.0837 -242.84712 9016.8521 -533758.98 -524742.13 1017479.3 18.769525 0.682787118179034 2.5019163498596 -1.17573257061257 -1.29896499613523 8897000 1105.2589 -90.729277 8937.4068 -533679.51 -524742.11 1017479.3 18.769525 0.682787118179034 2.58923054637321 -1.18710782535936 -1.28374637529415 8898000 1109.988 -394.58782 8975.6472 -533717.76 -524742.11 1017479.3 18.769525 0.682787118179034 2.5555921201119 -1.17967246904836 -1.24432317559938 8899000 1110.5852 -438.65492 8980.4761 -533722.59 -524742.11 1017479.3 18.769525 0.682787118179034 2.5054021563993 -1.23870087912326 -1.23907531761091 8900000 1109.6071 -92.086532 8972.5672 -533714.68 -524742.12 1017479.3 18.769525 0.682787118179034 2.54712716396128 -1.21398325030122 -1.2080867672423 8901000 1119.0432 -416.85715 9048.8703 -533791 -524742.13 1017479.3 18.769525 0.682787118179034 2.52725644872577 -1.25590008295763 -1.19509350138368 8902000 1113.1272 -254.20955 9001.0315 -533743.15 -524742.12 1017479.3 18.769525 0.682787118179034 2.43052505767599 -1.17341647057247 -1.19831822360622 8903000 1113.1866 -195.96788 9001.5123 -533743.63 -524742.12 1017479.3 18.769525 0.682787118179034 2.47221870286386 -1.18573346488548 -1.27290160381155 8904000 1112.7919 -45.278781 8998.3203 -533740.44 -524742.12 1017479.3 18.769525 0.682787118179034 2.52490598017656 -1.21422007862311 -1.19594936715605 8905000 1120.1391 -382.45511 9057.7314 -533799.87 -524742.14 1017479.3 18.769525 0.682787118179034 2.54237446617326 -1.21983071434909 -1.1641898380222 8906000 1116.0515 -527.84638 9024.6786 -533766.81 -524742.13 1017479.3 18.769525 0.682787118179034 2.55139654660219 -1.20302773074584 -1.16998723443013 8907000 1116.1494 -594.60527 9025.47 -533767.59 -524742.12 1017479.3 18.769525 0.682787118179034 2.51791176848615 -1.29390031812649 -1.12726964712099 8908000 1116.3888 -322.47268 9027.4055 -533769.53 -524742.13 1017479.3 18.769525 0.682787118179034 2.53548392924084 -1.24879127327755 -1.09664824427521 8909000 1116.2451 -633.48137 9026.2435 -533768.37 -524742.13 1017479.3 18.769525 0.682787118179034 2.56139177430536 -1.23860699961128 -1.22024621478058 8910000 1109.9292 -341.7952 8975.1719 -533717.29 -524742.12 1017479.3 18.769525 0.682787118179034 2.5566557897534 -1.23878091895111 -1.16648580846522 8911000 1116.9177 -504.63021 9031.6829 -533773.82 -524742.14 1017479.3 18.769525 0.682787118179034 2.52154175917149 -1.22964240949798 -1.10987434401506 8912000 1113.126 -606.75002 9001.0217 -533743.15 -524742.13 1017479.3 18.769525 0.682787118179034 2.56596902111601 -1.23630038042413 -1.18977107769533 8913000 1119.8504 -466.32521 9055.3972 -533797.54 -524742.14 1017479.3 18.769525 0.682787118179034 2.55470980560192 -1.23005487371415 -1.10947106219314 8914000 1116.4218 -717.27957 9027.6727 -533769.81 -524742.14 1017479.3 18.769525 0.682787118179034 2.52804621990937 -1.2544701074543 -1.11672569548204 8915000 1115.837 -522.83472 9022.9438 -533765.08 -524742.13 1017479.3 18.769525 0.682787118179034 2.51440481904866 -1.2321647949577 -1.1536982821816 8916000 1114.8447 -428.47247 9014.9195 -533757.05 -524742.13 1017479.3 18.769525 0.682787118179034 2.52959645266749 -1.15545478871845 -1.14737744060254 8917000 1114.0057 -755.88074 9008.1353 -533750.27 -524742.13 1017479.3 18.769525 0.682787118179034 2.56424757222365 -1.17787568088433 -1.18288586177653 8918000 1118.2327 -678.28677 9042.3163 -533784.45 -524742.14 1017479.3 18.769525 0.682787118179034 2.48974273431743 -1.14712702417488 -1.13123835219566 8919000 1115.0912 -704.59119 9016.9131 -533759.05 -524742.13 1017479.3 18.769525 0.682787118179034 2.55811973005254 -1.26634174360851 -1.1209316735939 8920000 1118.8506 -569.48771 9047.3124 -533789.46 -524742.15 1017479.3 18.769525 0.682787118179034 2.53295636710853 -1.2789232360092 -1.12492535444754 8921000 1114.2981 -430.35926 9010.4998 -533752.63 -524742.13 1017479.3 18.769525 0.682787118179034 2.58911295370697 -1.23987834427769 -1.07298291571712 8922000 1123.7232 -920.83898 9086.714 -533828.87 -524742.15 1017479.3 18.769525 0.682787118179034 2.50541764599836 -1.20667939839012 -1.11241781835712 8923000 1117.9405 -621.0681 9039.9529 -533782.09 -524742.14 1017479.3 18.769525 0.682787118179034 2.54306481252266 -1.22438608497144 -1.11630810842188 8924000 1119.493 -674.56873 9052.5069 -533794.65 -524742.14 1017479.3 18.769525 0.682787118179034 2.53961446766996 -1.27786706207214 -1.10943565761563 8925000 1121.2601 -507.70583 9066.796 -533808.95 -524742.15 1017479.3 18.769525 0.682787118179034 2.52028824033989 -1.24058953494681 -1.13548817042103 8926000 1115.9305 -480.70178 9023.6999 -533765.84 -524742.14 1017479.3 18.769525 0.682787118179034 2.49678977945793 -1.23269380161949 -1.10308357548948 8927000 1120.1792 -536.70801 9058.0557 -533800.21 -524742.16 1017479.3 18.769525 0.682787118179034 2.52605808150771 -1.21166790744266 -1.08044193725778 8928000 1117.5371 -779.82746 9036.6916 -533778.85 -524742.16 1017479.3 18.769525 0.682787118179034 2.54616022278835 -1.19511618493708 -1.10990893047348 8929000 1117.7084 -803.78369 9038.0763 -533780.23 -524742.15 1017479.3 18.769525 Loop time of 45.4009 on 280 procs for 50000 steps with 62559 atoms Performance: 95.152 ns/day, 0.252 hours/ns, 1101.301 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.661 | 37.046 | 38.631 | 13.1 | 81.60 Neigh | 0.15261 | 0.16211 | 0.1731 | 1.0 | 0.36 Comm | 3.4871 | 4.7565 | 6.7727 | 32.7 | 10.48 Output | 0.0043857 | 0.010607 | 0.010686 | 0.4 | 0.02 Modify | 2.6098 | 3.0255 | 3.8033 | 13.7 | 6.66 Other | | 0.4003 | | | 0.88 Nlocal: 223.425 ave 235 max 208 min Histogram: 2 7 10 21 53 71 36 55 21 4 Nghost: 2410.78 ave 2451 max 2356 min Histogram: 5 5 24 27 43 39 54 30 41 12 Neighs: 20271 ave 22182 max 18046 min Histogram: 1 3 8 31 71 76 55 23 8 4 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5675884 Ave neighs/atom = 90.7285 Neighbor list builds = 271 Dangerous builds = 0 unfix 26 fix 27 all npt temp 1100 1100 1 y 0 0 1 z 0 0 1 drag 1 variable srate equal 1.0e10 variable srate1 equal "v_srate/1.0e12" fix 28 all deform 1 x erate ${srate1} units box remap x fix 28 all deform 1 x erate 0.01 units box remap x # Output strain and stress info to file # for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa] # p2, p3, p4 are in MPa variable strain equal "(lx - v_L0)/v_L0" variable p1 equal "v_strain" variable p2 equal "-pxx/10000" variable p3 equal "-pyy/10000" variable p4 equal "-pzz/10000" fix def1 all print 1000 "${p1} ${p2} ${p3} ${p4}" file load.$a screen yes fix def1 all print 1000 "${p1} ${p2} ${p3} ${p4}" file load.4 screen yes run 20000 Per MPI rank memory allocation (min/avg/max) = 9.82 | 9.827 | 9.829 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 8929000 1117.7084 -803.78369 9038.0763 -533780.23 -524742.15 1017479.3 18.769525 0.699598161489642 6.38770073829523 -0.0229253919305235 -0.0507295187134121 8930000 1108.8978 -21046.611 8966.8317 -533404.62 -524437.79 1025906.9 18.615338 0.716426032671433 9.20255847964538 -0.058128804789647 0.0391468226394319 8931000 1095.2075 -30611.622 8856.1286 -532782.77 -523926.64 1030633.3 18.52997 0.733253903853223 11.7781261265405 0.0228665296235819 0.0550302369123245 8932000 1095.6868 -39519.693 8860.0045 -532074.51 -523214.51 1035615.8 18.440818 0.750081775035013 13.8094247209414 0.0122781768572006 0.0529658425917431 8933000 1101.1983 -46248.451 8904.5715 -531236.37 -522331.8 1040227.5 18.359065 0.766909646216804 15.2297642494221 0.0430389703082161 0.172234938962118 8934000 1105.6501 -51482.97 8940.5698 -530300.69 -521360.12 1045195.9 18.271794 0.783737517398594 15.9246124886247 0.03317989966229 0.0120366274756342 8935000 1109.459 -53232.261 8971.3693 -529336.58 -520365.21 1049332.5 18.199764 0.800565388580384 15.7746699048834 -0.0444370122115349 -0.0327091056760882 8936000 1133.4449 -52324.59 9165.326 -528597.35 -519432.03 1052632.7 18.142704 0.817393259762175 15.4703205652085 -0.0208587540034992 -0.0221489352008482 8937000 1154.4667 -51423.9 9335.3136 -527895.12 -518559.81 1056474.5 18.076729 0.834221130943965 14.9251374626413 0.00428493334808103 0.0517475095252942 8938000 1170.2758 -49936.775 9463.1502 -527226.1 -517762.95 1060222 18.012834 0.851049002125755 14.3318861519498 -0.0354888144055377 0.0315531432064806 8939000 1188.7219 -47759.401 9612.31 -526659.33 -517047.02 1063214.5 17.962136 0.867876873307546 13.3963687771473 0.07184906477246 0.0521167052383448 8940000 1192.5985 -45067.376 9643.657 -526056.81 -516413.15 1065639.5 17.92126 0.884704744489336 12.846112218559 0.0548266418623533 0.0155067989756089 8941000 1201.1201 -43054.434 9712.5646 -525573.61 -515861.04 1067066.4 17.897296 0.901532615671127 12.1600175847886 0.0646556577123181 -0.00374304057698581 8942000 1221.1417 -40736.074 9874.4643 -525246.28 -515371.81 1068078.2 17.880343 0.918360486852917 11.1024993653113 0.00401298476273841 0.026925659492453 8943000 1242.5754 -37111.134 10047.783 -525032.48 -514984.69 1067702.8 17.886628 0.935188358034707 10.9524330939114 -0.0329250049655281 -0.075218276017036 8944000 1258.9558 -36147.318 10180.239 -524867.6 -514687.36 1067502.5 17.889985 0.952016229216498 11.4084393447103 -0.0247579890500086 0.000204898080190462 8945000 1254.5743 -37945.96 10144.809 -524536.71 -514391.9 1069391.6 17.858382 0.968844100398288 12.0889873170982 -0.054185907699135 0.0223306122331762 8946000 1249.5323 -40190.097 10104.039 -524158.72 -514054.68 1071492.1 17.823373 0.985671971580078 12.5127957825277 0.105537403888299 0.0113853333795843 8947000 1246.4924 -42098.705 10079.457 -523760.12 -513680.67 1073153.8 17.795776 1.00249984276187 12.5348522464332 0.0588387173764554 0.0547888968210706 8948000 1241.3554 -42161.245 10037.918 -523329.64 -513291.72 1073573.4 17.788819 1.01932771394366 11.989565809811 -0.0168990022041768 0.0443579593157534 8949000 1253.2339 -40056.415 10133.971 -523066.56 -512932.59 1072072.4 17.813725 Loop time of 22.5036 on 280 procs for 20000 steps with 62559 atoms Performance: 76.788 ns/day, 0.313 hours/ns, 888.746 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.931 | 16.211 | 17.118 | 10.9 | 72.04 Neigh | 0.11381 | 0.13248 | 0.1431 | 1.5 | 0.59 Comm | 2.1575 | 2.889 | 3.9224 | 19.8 | 12.84 Output | 0.001796 | 0.0046948 | 0.0047228 | 0.3 | 0.02 Modify | 2.5952 | 2.9876 | 3.4889 | 10.9 | 13.28 Other | | 0.2793 | | | 1.24 Nlocal: 223.425 ave 244 max 202 min Histogram: 3 10 29 55 47 49 37 16 20 14 Nghost: 2472.84 ave 2626 max 2370 min Histogram: 17 64 60 28 8 25 32 12 17 17 Neighs: 20113 ave 23155 max 17394 min Histogram: 4 17 58 55 38 22 29 26 15 16 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5631649 Ave neighs/atom = 90.0214 Neighbor list builds = 207 Dangerous builds = 0 unfix 28 unfix 27 next a jump in.MoTaTiWZr1100 loop fix 25 all npt temp 1100 1100 1 iso 0 0 1 drag 1 thermo 1000 thermo_style custom step temp press ke pe etotal vol density run 90000 Per MPI rank memory allocation (min/avg/max) = 9.82 | 9.829 | 9.844 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 8949000 1253.2339 -40075.578 10133.971 -523065.84 -512931.87 1072072.4 17.813725 1.00340121856319 6.34215115063231 -3.17381497285198 -3.29146175289939 8950000 1309.1644 410.41858 10586.239 -524155.46 -513569.23 1046879.4 18.24241 1.00105858254561 5.09112049389239 -2.11358653490725 -2.91291857027309 8951000 1314.2757 -215.38463 10627.57 -524705.27 -514077.7 1043211.3 18.306554 0.999496976556814 4.17070219575094 -1.30948415205902 -2.73065078734153 8952000 1320.5427 -435.22419 10678.246 -525282.19 -514603.94 1040770.8 18.34948 0.998210948808057 3.42349714113635 -0.712618996290704 -2.75074589566534 8953000 1322.5376 132.8925 10694.378 -525836.61 -515142.23 1038763.9 18.384931 0.997447569805558 3.08582704809345 -0.350946274180925 -2.68167793256428 8954000 1323.9985 -177.3428 10706.191 -526388.92 -515682.73 1037573.9 18.406018 0.996610234319713 2.88887328547962 -0.278651705360189 -2.54646248703585 8955000 1309.6684 -212.53031 10590.314 -526801.28 -516210.97 1036269.6 18.429185 0.995715221786742 2.72756929843935 -0.275777957005052 -2.51234276354172 8956000 1301.1708 201.83807 10521.601 -527240.85 -516719.25 1034876.6 18.453991 0.995103841659556 2.60506902289553 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8953.36 -531318.18 -522364.82 1025673 18.619583 0.989835210705221 1.26198769811858 0.75249556332831 -2.03627125801834 8984000 1098.2434 72.626655 8880.6778 -531276.26 -522395.58 1025756.3 18.618071 0.989680648132398 1.16591548875003 0.663189954821973 -2.04983097243611 8985000 1100.6938 735.75176 8900.4916 -531318.96 -522418.47 1025517.3 18.62241 0.989881815675511 1.33429585719782 0.766583214033342 -1.9825329124939 8986000 1102.8556 -394.4872 8917.9729 -531354.91 -522436.94 1025828.4 18.616762 0.989808638988384 1.26545366822011 0.694143092101388 -2.0117875379293 8987000 1097.7838 173.96926 8876.9609 -531328.05 -522451.09 1025715.2 18.618817 0.989837629820414 1.25659529563338 0.724087549518512 -1.94453708454965 8988000 1098.2376 -120.48587 8880.6307 -531340.15 -522459.52 1025760 18.618003 0.989810941371956 1.33195014331267 0.73901003523246 -2.01300622824532 8989000 1098.7273 -193.17983 8884.5904 -531353.97 -522469.37 1025718.8 18.618752 0.989524687689116 1.23692794481096 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9003000 1106.4738 351.10061 8947.2304 -531584.71 -522637.48 1024752.1 18.636315 0.9892744159475 1.25025598834108 0.72901709763628 -1.9723715446927 9004000 1102.1686 -23.005138 8912.4175 -531564.72 -522652.31 1024889.3 18.633821 0.989301223326596 1.25886207257005 0.670705430105251 -2.0516924581654 9005000 1097.3125 407.08318 8873.15 -531537.36 -522664.21 1024930.7 18.633068 0.989394791167982 1.33191911097721 0.696399433967166 -1.97651300875639 9006000 1098.1044 -172.68512 8879.5532 -531550.74 -522671.18 1025075.3 18.630439 0.989321979132392 1.30756767548603 0.71812611438033 -2.00202991784557 9007000 1100.7718 -78.879573 8901.1224 -531579.82 -522678.7 1024962.8 18.632484 0.989115292751419 1.19515626969886 0.761832401706423 -2.08878523648199 9008000 1100.186 439.32188 8896.3859 -531583.94 -522687.56 1024643.4 18.638293 0.989282798376075 1.20797619213847 0.767183955049823 -1.99890110147909 9009000 1102.3563 79.136514 8913.9357 -531615.74 -522701.8 1024902.2 18.633585 0.989212943900811 1.31356982667444 0.688024571731029 -2.02078319294076 9010000 1097.6005 63.962648 8875.4788 -531590.59 -522715.11 1024794.3 18.635548 0.989244799864136 1.26823518457528 0.763403428777627 -1.94307548198105 9011000 1104.5245 -295.21044 8931.4683 -531654.1 -522722.64 1024843.5 18.634653 0.989272146286649 1.33748149980921 0.786220324575652 -1.98329309466643 9012000 1102.9075 -468.0291 8918.3929 -531648.6 -522730.21 1024885.8 18.633885 0.989174674378249 1.20898972089274 0.735133350722596 -2.04817408262192 9013000 1095.783 346.8367 8860.7819 -531601.79 -522741.01 1024735.1 18.636624 0.988952004808716 1.16311776126377 0.711495323910662 -2.06819883079805 9014000 1101.4597 645.28582 8906.6851 -531660.63 -522753.95 1024391 18.642884 0.988979468488675 1.26618654080877 0.682622155046604 -2.03604622168485 9015000 1103.1801 290.79175 8920.5968 -531689.3 -522768.7 1024433.5 18.642112 0.989027837324404 1.30304529183244 0.733221564864728 -1.93307763450841 9016000 1100.8791 -343.96407 8901.9906 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-2.12180499370691 9023000 1098.619 100.02274 8883.7144 -531743.28 -522859.56 1024247.1 18.645504 0.988997003984124 1.27959872672833 0.768757500116097 -2.0562628088875 9024000 1095.9379 26.355273 8862.0347 -531728.41 -522866.38 1024460.6 18.641619 0.988874400672494 1.23793607119134 0.80645683328389 -2.06938400951215 9025000 1101.3957 83.303683 8906.1676 -531777.96 -522871.79 1024271.1 18.645066 0.988908595335898 1.27455333374576 0.804806553222565 -2.01912180390344 9026000 1103.259 -200.79361 8921.2352 -531803.45 -522882.22 1024324 18.644105 0.988861565051767 1.26394374288517 0.85121037785818 -2.02739494572334 9027000 1102.7581 -292.53058 8917.1846 -531809.49 -522892.3 1024251.3 18.645427 0.988898493960193 1.27076908999217 0.870595789348793 -2.03300090163441 9028000 1097.6121 -361.21326 8875.5724 -531776.95 -522901.38 1024308.4 18.644389 0.988895088506191 1.252168573709 0.867043758143027 -2.0588044878472 9029000 1096.3397 -201.35948 8865.2838 -531773.06 -522907.78 1024303.1 18.644485 0.988939865915169 1.27238073648691 0.875143855199522 -2.08609820591406 9030000 1098.8025 -204.75462 8885.1985 -531797.28 -522912.08 1024372.3 18.643225 0.988789084723344 1.22819545299388 0.861516286486498 -2.08146594686247 9031000 1097.2348 -27.485975 8872.5214 -531788.37 -522915.84 1024139.3 18.647466 0.988680709714701 1.25393485127839 0.897843867898912 -2.18368414244622 9032000 1107.8202 106.35141 8958.1179 -531881.91 -522923.79 1023971.9 18.650515 0.988840314575023 1.34832472069613 0.894185642294112 -2.09480745115253 9033000 1094.8111 -492.34304 8852.9226 -531788.11 -522935.19 1024218.5 18.646025 0.988848921948592 1.31402808561887 0.941293206582969 -2.11282706885066 9034000 1102.9708 -474.98074 8918.904 -531863.79 -522944.89 1024231.8 18.645783 0.988574615502994 1.20602423581667 0.937752608918013 -2.25642313698066 9035000 1098.623 375.48764 8883.7466 -531842.06 -522958.31 1023808 18.6535 0.988717393391405 1.36307741368091 0.99513532918081 -2.19948945823166 9036000 1100.9489 -529.07762 8902.5546 -531876.77 -522974.21 1024028.6 18.649483 0.988542267410309 1.27721769353189 0.872087195546911 -2.23133828916294 9037000 1100.9015 273.44467 8902.1716 -531893.23 -522991.06 1023758.1 18.65441 0.988828777106684 1.29843786206095 1.03547489901113 -2.16940407329195 9038000 1101.9509 -548.36229 8910.6574 -531914.55 -523003.89 1024200.6 18.64635 0.98861355753146 1.26094686261513 0.886781117162127 -2.16794682877198 9039000 1104.1253 67.396163 8928.2399 -531943.21 -523014.97 1023868.2 18.652404 Loop time of 94.0814 on 280 procs for 90000 steps with 62559 atoms Performance: 82.652 ns/day, 0.290 hours/ns, 956.619 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.003 | 66.837 | 71.292 | 26.3 | 71.04 Neigh | 0.33452 | 0.36989 | 0.40177 | 2.1 | 0.39 Comm | 6.2743 | 9.6301 | 15.87 | 56.3 | 10.24 Output | 0.0077672 | 0.019005 | 0.01914 | 0.5 | 0.02 Modify | 14.867 | 16.508 | 19.972 | 25.7 | 17.55 Other | | 0.7176 | | | 0.76 Nlocal: 223.425 ave 244 max 204 min Histogram: 1 8 25 49 61 63 36 27 8 2 Nghost: 2540.04 ave 2607 max 2457 min Histogram: 6 12 23 41 27 37 51 40 24 19 Neighs: 20268.4 ave 22199 max 18428 min Histogram: 4 13 23 51 55 58 35 30 9 2 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5675158 Ave neighs/atom = 90.7169 Neighbor list builds = 621 Dangerous builds = 0 unfix 25 fix 26 all nve thermo 1000 thermo_style custom step temp press ke pe etotal vol density run 50000 Per MPI rank memory allocation (min/avg/max) = 9.822 | 9.832 | 9.844 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 9039000 1104.1253 67.396163 8928.2399 -531943.21 -523014.97 1023868.2 18.652404 0.98861355753146 1.25393839952851 0.92847631402102 -2.23774684892835 9040000 1101.9711 184.44045 8910.8208 -531925.79 -523014.97 1023868.2 18.652404 0.98861355753146 1.28782769577565 0.980921946112557 -2.18811863203013 9041000 1105.5892 -268.77003 8940.0774 -531955.06 -523014.98 1023868.2 18.652404 0.98861355753146 1.16900581613855 0.983417927387782 -2.21774203079714 9042000 1103.4816 217.72762 8923.0349 -531938 -523014.97 1023868.2 18.652404 0.98861355753146 1.34842729338375 1.00537263897386 -2.15710481751071 9043000 1109.4113 -655.65038 8970.9842 -531985.96 -523014.98 1023868.2 18.652404 0.98861355753146 1.33244551474931 1.06018454944267 -2.18824477319502 9044000 1104.7197 -681.2843 8933.0461 -531948.02 -523014.97 1023868.2 18.652404 0.98861355753146 1.3055410480416 0.959201600762424 -2.11444536522476 9045000 1109.5245 -500.99095 8971.8995 -531986.88 -523014.98 1023868.2 18.652404 0.98861355753146 1.30040485421726 1.02248113724262 -2.13664600873822 9046000 1104.5453 -620.79994 8931.6362 -531946.6 -523014.97 1023868.2 18.652404 0.98861355753146 1.30038916857484 0.95436764374209 -2.15913477358527 9047000 1106.2972 -318.74013 8945.8024 -531960.78 -523014.97 1023868.2 18.652404 0.98861355753146 1.34589895643682 0.947924225993764 -2.18787432115323 9048000 1108.0378 -353.16287 8959.8772 -531974.85 -523014.97 1023868.2 18.652404 0.98861355753146 1.3647139960867 0.984962317984094 -2.17209770287895 9049000 1106.1647 -591.9287 8944.7308 -531959.69 -523014.96 1023868.2 18.652404 0.98861355753146 1.36113950932642 0.966988282336152 -2.16903620761741 9050000 1112.3092 -530.30528 8994.4174 -532009.39 -523014.97 1023868.2 18.652404 0.98861355753146 1.38549002294101 0.962430968712031 -2.10495463918406 9051000 1115.5071 -809.88784 9020.2762 -532035.25 -523014.98 1023868.2 18.652404 0.98861355753146 1.41813281272594 0.978651410292774 -2.15350762767206 9052000 1107.8047 -810.92198 8957.9926 -531972.96 -523014.97 1023868.2 18.652404 0.98861355753146 1.34972703494655 0.956370906371791 -2.18298883043003 9053000 1112.6974 -410.3637 8997.5566 -532012.53 -523014.98 1023868.2 18.652404 0.98861355753146 1.34442510390211 0.957367644847152 -2.13390128468902 9054000 1111.1247 -559.63821 8984.8393 -531999.81 -523014.97 1023868.2 18.652404 0.98861355753146 1.31558324737042 1.00523496375872 -2.13229475145288 9055000 1112.2062 -628.41153 8993.5842 -532008.56 -523014.98 1023868.2 18.652404 0.98861355753146 1.37180318773821 1.02585149464824 -2.14665838963517 9056000 1113.233 -836.65431 9001.8871 -532016.86 -523014.97 1023868.2 18.652404 0.98861355753146 1.39554996128465 1.01264953500561 -2.13686843814206 9057000 1113.3368 -904.43686 9002.7268 -532017.7 -523014.98 1023868.2 18.652404 0.98861355753146 1.36185406737844 1.0764055939127 -2.14036914101621 9058000 1112.5058 -992.9684 8996.0065 -532010.98 -523014.98 1023868.2 18.652404 0.98861355753146 1.41822665974855 1.02258329017319 -2.15683750717755 9059000 1118.2349 -946.57481 9042.3342 -532057.32 -523014.98 1023868.2 18.652404 0.98861355753146 1.45500716018856 1.02444870952391 -2.13774295657474 9060000 1112.0794 -1139.043 8992.559 -532007.53 -523014.97 1023868.2 18.652404 0.98861355753146 1.41440660007072 1.02644275149284 -2.09048431195291 9061000 1114.0624 -1167.8835 9008.5938 -532023.57 -523014.98 1023868.2 18.652404 0.98861355753146 1.42007665436921 0.97817502078353 -2.12915921016122 9062000 1113.9927 -896.97488 9008.03 -532023 -523014.97 1023868.2 18.652404 0.98861355753146 1.38500897350977 1.00969115634922 -2.06548378549261 9063000 1117.121 -1097.3878 9033.3266 -532048.31 -523014.98 1023868.2 18.652404 0.98861355753146 1.36061620135891 1.07462267213774 -2.09302078684133 9064000 1112.2536 -1140.727 8993.9672 -532008.93 -523014.97 1023868.2 18.652404 0.98861355753146 1.50344216624533 1.03567548853855 -2.13721418020939 9065000 1118.8826 -1339.6782 9047.5713 -532062.55 -523014.98 1023868.2 18.652404 0.98861355753146 1.46038244652733 1.10115068690991 -2.04397420896628 9066000 1118.3527 -1725.1964 9043.2866 -532058.26 -523014.98 1023868.2 18.652404 0.98861355753146 1.43466602195999 1.05157409832257 -2.08603613394773 9067000 1120.4937 -1334.0133 9060.5993 -532075.58 -523014.98 1023868.2 18.652404 0.98861355753146 1.48800365913535 1.02985135816328 -2.05413262963837 9068000 1117.2343 -1545.7413 9034.2427 -532049.23 -523014.98 1023868.2 18.652404 0.98861355753146 1.44968251464891 1.07267425352638 -2.10083426054388 9069000 1123.6591 -1405.075 9086.1956 -532101.19 -523014.99 1023868.2 18.652404 0.98861355753146 1.47993948543197 1.07146866353939 -2.08885235441829 9070000 1119.5764 -1541.8526 9053.1815 -532068.17 -523014.98 1023868.2 18.652404 0.98861355753146 1.44183383287432 1.18340761461798 -2.04544603686135 9071000 1116.2635 -1932.6514 9026.3925 -532041.37 -523014.98 1023868.2 18.652404 0.98861355753146 1.42523877006685 1.16910490911104 -2.09771073019636 9072000 1119.1935 -1655.4432 9050.085 -532065.06 -523014.98 1023868.2 18.652404 0.98861355753146 1.48710526685851 1.10295006263926 -2.07423517650945 9073000 1118.2629 -1719.4005 9042.5605 -532057.53 -523014.97 1023868.2 18.652404 0.98861355753146 1.45236570608446 1.14858523233455 -2.0412325385965 9074000 1123.81 -1865.728 9087.4154 -532102.4 -523014.99 1023868.2 18.652404 0.98861355753146 1.47138534873603 1.15175563193134 -2.08788479152151 9075000 1120.6354 -1784.1873 9061.7449 -532076.73 -523014.98 1023868.2 18.652404 0.98861355753146 1.40911631713787 1.16757464001744 -2.00934633996113 9076000 1122.5197 -1891.1487 9076.9817 -532091.97 -523014.99 1023868.2 18.652404 0.98861355753146 1.40771952496471 1.20146505111296 -2.09995880059486 9077000 1119.4673 -1697.4193 9052.2996 -532067.28 -523014.98 1023868.2 18.652404 0.98861355753146 1.4878312645412 1.15252221766566 -2.11545027075237 9078000 1121.5448 -1749.6774 9069.0986 -532084.08 -523014.99 1023868.2 18.652404 0.98861355753146 1.43507979767665 1.1869231598059 -2.06480218714353 9079000 1126.6922 -1857.3359 9110.7221 -532125.72 -523015 1023868.2 18.652404 0.98861355753146 1.45864352412207 1.240777154593 -2.08315268264748 9080000 1119.0085 -2054.2267 9048.5893 -532063.57 -523014.98 1023868.2 18.652404 0.98861355753146 1.49962010725447 1.2550601919592 -2.10442557614842 9081000 1125.3803 -2167.5157 9100.1133 -532115.1 -523014.99 1023868.2 18.652404 0.98861355753146 1.49197969202092 1.22099612459583 -2.0696906667045 9082000 1127.5857 -2144.2838 9117.9467 -532132.94 -523015 1023868.2 18.652404 0.98861355753146 1.44952551040606 1.24862634376636 -2.11500311149065 9083000 1126.6372 -1943.8291 9110.2772 -532125.27 -523015 1023868.2 18.652404 0.98861355753146 1.42172353503951 1.26411493359799 -2.12308045106441 9084000 1123.4353 -1875.8601 9084.3859 -532099.37 -523014.98 1023868.2 18.652404 0.98861355753146 1.42690068274462 1.35660491462308 -2.0723286012355 9085000 1125.1113 -2370.59 9097.9379 -532112.92 -523014.98 1023868.2 18.652404 0.98861355753146 1.49266445219445 1.3373256208701 -2.11153586023246 9086000 1127.7107 -2394.8474 9118.9573 -532133.95 -523014.99 1023868.2 18.652404 0.98861355753146 1.45728928524046 1.38733052296362 -2.10607865939712 9087000 1123.5557 -2461.8038 9085.3592 -532100.34 -523014.98 1023868.2 18.652404 0.98861355753146 1.4424164363016 1.31025782920077 -2.11509066970487 9088000 1123.1044 -2125.2787 9081.7102 -532096.69 -523014.98 1023868.2 18.652404 0.98861355753146 1.48082719672585 1.30966597220326 -2.0987400960223 9089000 1121.9287 -2305.8436 9072.2029 -532087.19 -523014.99 1023868.2 18.652404 Loop time of 45.5708 on 280 procs for 50000 steps with 62559 atoms Performance: 94.798 ns/day, 0.253 hours/ns, 1097.194 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.622 | 36.597 | 39.175 | 19.5 | 80.31 Neigh | 0.16492 | 0.18146 | 0.19827 | 1.5 | 0.40 Comm | 3.0946 | 5.0423 | 8.2431 | 41.5 | 11.06 Output | 0.0041957 | 0.010456 | 0.010535 | 0.4 | 0.02 Modify | 2.4732 | 3.3471 | 5.1074 | 32.7 | 7.34 Other | | 0.3927 | | | 0.86 Nlocal: 223.425 ave 240 max 205 min Histogram: 2 7 22 35 59 55 50 24 22 4 Nghost: 2539.01 ave 2604 max 2464 min Histogram: 7 21 31 31 18 45 43 46 28 10 Neighs: 20226.2 ave 21854 max 18280 min Histogram: 3 8 18 38 44 63 42 37 19 8 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5663332 Ave neighs/atom = 90.5279 Neighbor list builds = 305 Dangerous builds = 0 unfix 26 fix 27 all npt temp 1100 1100 1 y 0 0 1 z 0 0 1 drag 1 variable srate equal 1.0e10 variable srate1 equal "v_srate/1.0e12" fix 28 all deform 1 x erate ${srate1} units box remap x fix 28 all deform 1 x erate 0.01 units box remap x # Output strain and stress info to file # for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa] # p2, p3, p4 are in MPa variable strain equal "(lx - v_L0)/v_L0" variable p1 equal "v_strain" variable p2 equal "-pxx/10000" variable p3 equal "-pyy/10000" variable p4 equal "-pzz/10000" fix def1 all print 1000 "${p1} ${p2} ${p3} ${p4}" file load.$a screen yes fix def1 all print 1000 "${p1} ${p2} ${p3} ${p4}" file load.5 screen yes run 20000 Per MPI rank memory allocation (min/avg/max) = 9.822 | 9.832 | 9.844 Mbytes Step Temp Press KinEng PotEng TotEng Volume Density 9089000 1121.9287 -2305.8436 9072.2029 -532087.19 -523014.99 1023868.2 18.652404 1.0084798069712 4.6448360835654 -0.00867885634578685 0.0225062759202447 9090000 1117.9366 -15528.725 9039.9217 -531937.86 -522897.94 1029651.1 18.547645 1.02836594254651 7.30495498416298 -0.0865384780955928 0.00835093566659539 9091000 1115.1283 -24088.989 9017.2133 -531550.66 -522533.45 1034070.7 18.468373 1.04825207812183 9.57571223194635 -0.00694776943164897 -0.0269920764959674 9092000 1109.3647 -31805.599 8970.6073 -530967.73 -521997.12 1038643.2 18.387068 1.06813821369714 11.6895309447552 0.048942943976187 -0.0381844248233552 9093000 1104.2222 -39000.59 8929.0233 -530237.92 -521308.9 1043483 18.301788 1.08802434927246 13.4283840349257 0.0813704546935641 0.0255720009750764 9094000 1099.07 -45117.325 8887.3614 -529376.77 -520489.41 1048352 18.216786 1.10791048484777 14.6398238067221 -0.0112288038761115 0.0622502630577181 9095000 1104.4701 -48969.022 8931.0281 -528506.59 -519575.56 1053044.2 18.135615 1.12779662042309 15.219623702153 0.00653944928563369 -0.0597055341297072 9096000 1107.6885 -50554.386 8957.0528 -527580.6 -518623.55 1057880.2 18.052709 1.1476827559984 15.7946546894426 0.0290929792687942 -0.0465578803072109 9097000 1105.7412 -52590.146 8941.3065 -526607.58 -517666.27 1062654.5 17.971601 1.16756889157372 15.7198287812462 0.0460256967177014 0.0228996971689594 9098000 1116.796 -52628.698 9030.6983 -525737.63 -516706.93 1067578.3 17.888714 1.18745502714903 15.5431564356071 -0.0746795040312215 -0.0727932503838798 9099000 1122.5323 -51318.479 9077.0837 -524856.94 -515779.85 1071375.4 17.825315 1.20734116272435 15.0316397831771 -0.0671902033090585 -0.00450608586123909 9100000 1127.3618 -49866.029 9116.136 -524023.72 -514907.59 1075222.8 17.761532 1.22722729829966 14.3002184642476 -0.0361518515499961 0.0209178453427185 9101000 1142.2976 -47616.19 9236.9108 -523334.67 -514097.76 1077460.5 17.724644 1.24711343387497 13.1376674206205 0.0157957761973123 0.0858389375442249 9102000 1170.8478 -44130.617 9467.7749 -522866.93 -513399.16 1077101.1 17.730559 1.26699956945029 11.3128957819776 -0.00682766124252106 0.0243203560630925 9103000 1220.8769 -37767.63 9872.3235 -522754.55 -512882.22 1073462.7 17.790653 1.2868857050256 9.8548660900999 -0.103186619103051 -0.0545836059787706 9104000 1260.7424 -32323.372 10194.686 -522770.03 -512575.34 1069087 17.863469 1.30677184060092 8.72415173658859 0.0264615968501372 -0.0156919733614238 9105000 1277.8511 -29116.154 10333.032 -522731.21 -512398.18 1066733.7 17.902877 1.32665797617623 7.71333618202439 0.0810735637443773 0.0609624155200869 9106000 1292.9279 -26184.35 10454.946 -522796.12 -512341.17 1063705.6 17.953843 1.34654411175155 7.35898224079949 0.011086848186802 0.0595652777194616 9107000 1294.6903 -24765.238 10469.198 -522815.53 -512346.34 1062245.2 17.978526 1.36643024732686 7.35374832508073 0.0308905141333135 0.0727387783743352 9108000 1304.8995 -24857.717 10551.752 -522928 -512376.25 1061987.4 17.982891 1.38631638290218 7.53155091512695 0.0374004569179621 -0.0100883473646266 9109000 1306.6864 -25196 10566.201 -522976.8 -512410.6 1061931.2 17.983843 Loop time of 22.2448 on 280 procs for 20000 steps with 62559 atoms Performance: 77.681 ns/day, 0.309 hours/ns, 899.085 timesteps/s 100.0% CPU use with 280 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.804 | 16.135 | 17.27 | 12.1 | 72.53 Neigh | 0.11818 | 0.13663 | 0.14921 | 1.7 | 0.61 Comm | 2.1191 | 2.9402 | 4.0169 | 20.1 | 13.22 Output | 0.0017215 | 0.0047232 | 0.0047557 | 0.3 | 0.02 Modify | 2.3773 | 2.7504 | 3.4471 | 17.9 | 12.36 Other | | 0.278 | | | 1.25 Nlocal: 223.425 ave 244 max 201 min Histogram: 3 6 16 39 63 55 61 29 6 2 Nghost: 2662.32 ave 2768 max 2555 min Histogram: 8 13 34 54 40 23 41 38 24 5 Neighs: 20262.6 ave 22486 max 17928 min Histogram: 7 9 24 38 53 53 45 32 14 5 FullNghs: 0 ave 0 max 0 min Histogram: 280 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5673522 Ave neighs/atom = 90.6907 Neighbor list builds = 215 Dangerous builds = 0 unfix 28 unfix 27 next a jump in.MoTaTiWZr1100 loop ###################################### # SIMULATION DONE print "All done" All done Total wall time: 2:32:47