LAMMPS (2 Aug 2019) read_restart restart.npt4 restoring atom style charge from restart orthogonal box = (0.516257 -1.13866 1.15892) to (17.3109 15.656 17.9536) 1 by 3 by 2 MPI processor grid pair style reax/c stores no restart info 580 atoms read_restart CPU = 0.000526997 secs pair_style reax/c control_file pair_coeff * * ffield.reax.cho C H Reading potential file ffield.reax.cho with DATE: 2011-02-18 thermo 100 compute pnc_temp all temp compute pnc_pe all pe/atom compute pnc_stress all stress/atom pnc_temp pair bond compute pnc_str all reduce sum c_pnc_stress[3] variable tmpz equal "lz" variable L0z equal ${tmpz} variable L0z equal 16.7946924854773 variable tmpx equal "lx" variable L0x equal ${tmpx} variable L0x equal 16.7946924854403 variable tmpy equal "ly" variable L0y equal ${tmpy} variable L0y equal 16.7946924855593 reset_timestep 0 timestep 0.5 thermo_style custom step atoms temp press pe ke etotal vol density lx ly lz fix 6 all npt temp 100.0 100.0 100.0 x 0.0 0.0 100.0 y 0.0 0.0 100.0 couple xy fix 7 all deform 1 z erate 0.0001 units box fix std all qeq/reax 1 0.0 10.0 1e-6 param.qeq fix bd all reax/c/bonds 100 bonds.reaxc dump deform1 all custom 100 dump.deform id type x y z variable strainz equal "(lz-v_L0z)/v_L0z" variable strainx equal "(lx-v_L0x)/v_L0x" variable strainy equal "(ly-v_L0y)/v_L0y" variable p1 equal "c_pnc_str" variable p2 equal "v_strainz" variable p3 equal "v_strainx" variable p4 equal "v_strainy" fix 8 all print 100 "${p1} ${p2} ${p3} ${p4}" file pnc_E1.txt screen no run 50000 Unused restart file global fix info: fix style: npt, fix ID: 5 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 3 3 3 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 105.6 | 106.4 | 107.6 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Density Lx Ly Lz 0 580 95.422467 1308.3069 -62100.841 164.68859 -61936.153 4737.1394 0.89919374 16.794692 16.794692 16.794692 100 580 96.556684 1823.8353 -62099.61 166.64612 -61932.964 4706.6593 0.90501688 16.698879 16.698879 16.878666 200 580 98.052935 -151.74938 -62095.211 169.22848 -61925.982 4765.363 0.89386814 16.761052 16.761052 16.962639 300 580 100.15211 720.97076 -62092.727 172.85143 -61919.876 4796.0237 0.88815368 16.77342 16.77342 17.046613 400 580 100.43717 -1349.5655 -62088.78 173.3434 -61915.436 4823.0667 0.88317381 16.779365 16.779365 17.130586 500 580 104.78337 -2796.4814 -62095.128 180.84447 -61914.284 4831.6846 0.88159854 16.753337 16.753337 17.21456 600 580 100.45117 -3394.8955 -62090.17 173.36758 -61916.803 4818.7724 0.88396085 16.690278 16.690278 17.298533 700 580 105.78014 -2835.1424 -62102.554 182.56479 -61919.989 4860.963 0.87628853 16.722644 16.722644 17.382507 800 580 100.01741 -2790.5431 -62095.329 172.61896 -61922.71 4923.4176 0.86517263 16.789225 16.789225 17.46648 900 580 95.821425 -2029.302 -62088.648 165.37714 -61923.271 4925.891 0.8647382 16.753217 16.753217 17.550454 1000 580 104.14716 99.127362 -62100.566 179.74643 -61920.819 4945.8351 0.86125114 16.747082 16.747082 17.634427 1100 580 96.193999 -1638.3454 -62083.658 166.02017 -61917.638 4976.6854 0.85591227 16.759376 16.759376 17.718401 1200 580 103.95451 -3042.3112 -62092.731 179.41395 -61913.317 4855.3246 0.87730614 16.514681 16.514681 17.802374 1300 580 98.059824 -3532.989 -62079.631 169.24037 -61910.39 4819.4029 0.88384521 16.414807 16.414807 17.886347 1400 580 107.52992 -3080.5229 -62091.562 185.5847 -61905.978 4875.6844 0.87364271 16.471755 16.471755 17.970321 1500 580 103.98709 -874.4071 -62082.434 179.47018 -61902.964 4974.9866 0.85620455 16.599909 16.599909 18.054294 1600 580 103.37675 -4392.1185 -62083.514 178.4168 -61905.097 5080.6499 0.83839789 16.736388 16.736388 18.138268 1700 580 100.40216 -4342.6442 -62085.031 173.28298 -61911.748 4979.1432 0.85548978 16.530135 16.530135 18.222241 1800 580 95.491161 -4815.6667 -62081.127 164.80715 -61916.319 4928.6254 0.86425844 16.408302 16.408302 18.306215 1900 580 94.041936 -3967.1414 -62079.35 162.30595 -61917.044 5011.0996 0.85003423 16.507201 16.507201 18.390188 2000 580 101.06808 -3962.2709 -62090.136 174.43228 -61915.704 4986.1083 0.85429475 16.428522 16.428522 18.474162 2100 580 94.911716 -5489.2007 -62077.383 163.80709 -61913.576 4985.0845 0.8544702 16.389628 16.389628 18.558135 2200 580 97.260163 -4266.2466 -62075.677 167.86025 -61907.817 4925.0231 0.8648906 16.253864 16.253864 18.642109 2300 580 104.1386 -5200.7708 -62079.015 179.73167 -61899.283 4999.2213 0.85205392 16.339085 16.339085 18.726082 2400 580 100.9815 -5076.056 -62068.681 174.28287 -61894.398 5089.4393 0.83694998 16.449016 16.449016 18.810056 2500 580 99.251883 -8892.008 -62065.139 171.29773 -61893.841 5155.0905 0.82629124 16.517939 16.517939 18.894029 2600 580 103.42084 -9664.06 -62075.675 178.49289 -61897.182 5100.5294 0.8351302 16.393904 16.393904 18.978003 2700 580 103.15491 -6839.4526 -62086.42 178.03392 -61908.386 5087.3599 0.83729208 16.336622 16.336622 19.061976 2800 580 98.373733 -3352.3173 -62084.93 169.78215 -61915.148 5049.0997 0.84363677 16.239345 16.239345 19.145949 2900 580 93.812165 -2797.5684 -62078.592 161.90939 -61916.683 5077.3977 0.83893491 16.249194 16.249194 19.229923 3000 580 100.33614 -4505.0495 -62087.001 173.16904 -61913.832 5060.4645 0.84174213 16.186772 16.186772 19.313896 3100 580 107.54981 -2331.5104 -62095.763 185.61903 -61910.144 5117.3478 0.8323855 16.242222 16.242222 19.39787 3200 580 99.972459 -1515.1644 -62080.879 172.54137 -61908.338 5141.1378 0.82853374 16.244809 16.244809 19.481843 3300 580 100.57457 -23.236144 -62077.371 173.58055 -61903.79 5121.647 0.83168679 16.179155 16.179155 19.565817 3400 580 99.081286 3203.2299 -62069.763 171.0033 -61898.76 5077.829 0.83886364 16.075337 16.075337 19.64979 3500 580 103.66955 1037.6342 -62070.07 178.92214 -61891.148 5058.4311 0.84208049 16.010429 16.010429 19.733764 3600 580 109.08507 -866.16201 -62073.796 188.26872 -61885.527 5079.0311 0.83866511 16.00897 16.00897 19.817737 3700 580 107.14005 -3124.2133 -62071.856 184.91183 -61886.944 5128.3765 0.83059544 16.052577 16.052577 19.901711 3800 580 95.415488 -1618.2341 -62059.912 164.67654 -61895.235 5139.9344 0.82872772 16.036858 16.036858 19.985684 3900 580 97.389685 -5306.7985 -62065.155 168.08379 -61897.071 5126.4184 0.8309127 15.982218 15.982218 20.069658 4000 580 103.52605 -7305.0808 -62074.538 178.67448 -61895.863 5083.3025 0.83796039 15.881676 15.881676 20.153631 4100 580 102.21213 -8978.0708 -62073.206 176.40679 -61896.799 5171.381 0.82368832 15.985408 15.985408 20.237604 4200 580 101.58487 -8914.3013 -62074.732 175.32421 -61899.408 5140.329 0.82866411 15.90438 15.90438 20.321578 4300 580 101.07213 -6775.522 -62075.478 174.43928 -61901.039 5167.7731 0.82426338 15.913934 15.913934 20.405551 4400 580 95.217638 -6499.8304 -62068.027 164.33508 -61903.692 5165.136 0.82468421 15.877237 15.877237 20.489525 4500 580 97.40543 -2076.6335 -62075.765 168.11096 -61907.654 5177.4756 0.82271873 15.863717 15.863717 20.573498 4600 580 94.989997 -705.52258 -62072.604 163.94219 -61908.662 5248.9583 0.81151457 15.940355 15.940355 20.657472 4700 580 100.46647 909.43016 -62078.276 173.39398 -61904.882 5304.3214 0.8030445 15.991729 15.991729 20.741445 4800 580 105.0996 1683.7666 -62074.981 181.39024 -61893.59 5210.6671 0.81747808 15.817935 15.817935 20.825419 4900 580 103.65877 2991.8633 -62065.669 178.90354 -61886.765 5212.7669 0.81714878 15.789321 15.789321 20.909392 5000 580 106.9208 2422.7279 -62069.128 184.53344 -61884.595 5230.8747 0.81432005 15.785056 15.785056 20.993366 5100 580 104.93613 2746.9724 -62067.532 181.10811 -61886.424 5326.4437 0.79970922 15.896839 15.896839 21.077339 5200 580 103.66813 4947.1171 -62067.773 178.91969 -61888.853 5251.4818 0.81112461 15.753231 15.753231 21.161313 5300 580 98.318466 7208.4246 -62059.769 169.68676 -61890.082 5207.8376 0.81792223 15.656599 15.656599 21.245286 5400 580 96.364367 8223.0703 -62056.312 166.3142 -61889.998 5208.634 0.81779717 15.626943 15.626943 21.329259 5500 580 103.31274 7840.4579 -62065.892 178.30633 -61887.586 5131.7715 0.83004595 15.480769 15.480769 21.413233 5600 580 99.084377 3906.8026 -62056.037 171.00864 -61885.028 5265.3452 0.80898896 15.650291 15.650291 21.497206 5700 580 109.58893 150.345 -62069.412 189.13833 -61880.274 5367.4596 0.79359818 15.770549 15.770549 21.58118 5800 580 104.10453 -2095.6577 -62055.654 179.67286 -61875.981 5351.9137 0.79590337 15.717145 15.717145 21.665153 5900 580 110.79151 -3266.1692 -62064.674 191.21386 -61873.46 5291.6065 0.8049741 15.598142 15.598142 21.749127 6000 580 103.33955 -4380.4371 -62054.913 178.35259 -61876.561 5328.3708 0.79941999 15.622104 15.622104 21.8331 6100 580 102.9195 -5595.9356 -62060.761 177.62763 -61883.133 5288.6147 0.80542947 15.53387 15.53387 21.917074 6200 580 93.220037 -5485.2374 -62048.495 160.88744 -61887.608 5244.4999 0.81220444 15.439398 15.439398 22.001047 6300 580 95.470312 -2140.6229 -62053.705 164.77116 -61888.934 5322.5689 0.80029141 15.52429 15.52429 22.085021 6400 580 103.97795 -2411.4094 -62068.406 179.45441 -61888.951 5304.6419 0.80299598 15.468744 15.468744 22.168994 6500 580 101.35899 234.91194 -62065.92 174.93437 -61890.985 5159.7158 0.82555054 15.22716 15.22716 22.252968 6600 580 99.881505 5688.9263 -62067.278 172.38439 -61894.894 5087.9563 0.83719392 15.092453 15.092453 22.336941 6700 580 98.298345 8916.1495 -62069.675 169.65203 -61900.023 5169.0569 0.82405867 15.183748 15.183748 22.420914 6800 580 96.149073 6062.9607 -62071.209 165.94263 -61905.266 5292.5991 0.80482313 15.335434 15.335434 22.504888 6900 580 89.540161 3810.0517 -62060.252 154.53638 -61905.716 5369.9422 0.79323128 15.418341 15.418341 22.588861 7000 580 96.784858 1477.5291 -62069.153 167.03992 -61902.113 5311.4487 0.80196691 15.305714 15.305714 22.672835 7100 580 98.429156 240.00791 -62067.276 169.8778 -61897.398 5261.637 0.8095591 15.205642 15.205642 22.756808 7200 580 101.03093 2506.2071 -62068.227 174.36818 -61893.858 5209.5491 0.81765351 15.102352 15.102352 22.840782 7300 580 104.76562 1189.1167 -62074.18 180.81384 -61893.366 5203.4838 0.81860659 15.065889 15.065889 22.924755 7400 580 102.5797 -2338.4843 -62073.536 177.04118 -61896.495 5241.1841 0.81271828 15.092751 15.092751 23.008729 7500 580 101.51715 -4375.9684 -62076.546 175.20733 -61901.338 5296.289 0.80426241 15.144274 15.144274 23.092702 7600 580 94.647133 -7053.7241 -62067.647 163.35045 -61904.297 5249.4026 0.81144588 15.049753 15.049753 23.176676 7700 580 100.05004 -11139.555 -62075.356 172.67527 -61902.681 5254.1228 0.8107169 15.029315 15.029315 23.260649 7800 580 104.00082 -7328.9679 -62081.549 179.49388 -61902.055 5131.4712 0.83009453 14.82612 14.82612 23.344623 7900 580 100.99173 -3136.9208 -62079.672 174.30052 -61905.372 5088.0898 0.83717197 14.736836 14.736836 23.428596 8000 580 95.935679 -3401.4891 -62076.465 165.57433 -61910.891 5123.1778 0.83143828 14.761132 14.761132 23.512569 8100 580 97.869206 -2636.5199 -62081.694 168.91139 -61912.782 5260.1686 0.80978509 14.930544 14.930544 23.596543 8200 580 96.83999 -3896.5175 -62078.011 167.13508 -61910.876 5337.1556 0.79810418 15.012719 15.012719 23.680516 8300 580 94.564115 -2876.4009 -62064.103 163.20717 -61900.896 5281.403 0.80652927 14.907692 14.907692 23.76449 8400 580 101.02156 2489.2883 -62062.062 174.352 -61887.71 5174.8758 0.82313204 14.730577 14.730577 23.848463 8500 580 99.350183 764.92364 -62055.434 171.46739 -61883.966 5230.9223 0.81431264 14.784127 14.784127 23.932437 8600 580 103.68678 2159.0428 -62062.598 178.95188 -61883.646 5239.2612 0.81301656 14.770016 14.770016 24.01641 8700 580 103.03481 3658.565 -62063.25 177.82665 -61885.424 5261.9356 0.80951317 14.776133 14.776133 24.100384 8800 580 103.74689 1544.263 -62070.257 179.05561 -61891.202 5245.9245 0.81198388 14.727999 14.727999 24.184357 8900 580 107.84302 2857.8918 -62085.816 186.12508 -61899.69 5156.1835 0.82611608 14.576197 14.576197 24.268331 9000 580 100.80627 192.72417 -62080.329 173.98044 -61906.349 5126.7136 0.83086485 14.509402 14.509402 24.352304 9100 580 102.6454 -403.09641 -62086.337 177.15457 -61909.182 5081.1788 0.83831062 14.419982 14.419982 24.436278 9200 580 94.084451 -2373.4255 -62074.468 162.37932 -61912.088 5131.984 0.83001157 14.467057 14.467057 24.520251 9300 580 96.912732 -6043.9722 -62079.93 167.26062 -61912.67 5172.7805 0.82346547 14.499639 14.499639 24.604224 9400 580 98.74183 -9485.8203 -62080.093 170.41744 -61909.675 5264.865 0.80906274 14.60323 14.60323 24.688198 9500 580 99.949356 -9832.7394 -62078.166 172.5015 -61905.664 5234.2839 0.81378967 14.536056 14.536056 24.772171 9600 580 95.194379 -6004.469 -62063.422 164.29493 -61899.127 5191.9387 0.82042689 14.452664 14.452664 24.856145 9700 580 102.91545 -3592.0076 -62069.923 177.62064 -61892.302 5213.4685 0.81703882 14.458196 14.458196 24.940118 9800 580 100.07834 -4649.9717 -62062.035 172.72411 -61889.311 5285.2879 0.80593644 14.532996 14.532996 25.024092 9900 580 107.86429 -3701.8463 -62074.133 186.1618 -61887.971 5308.0117 0.8024862 14.539829 14.539829 25.108065 10000 580 109.34193 -950.42387 -62079.099 188.71204 -61890.387 5180.5203 0.82223519 14.340194 14.340194 25.192039 10100 580 98.508431 -508.61472 -62065.031 170.01462 -61895.016 5039.1606 0.84530072 14.119679 14.119679 25.276012 10200 580 100.36661 -425.08765 -62070.39 173.22162 -61897.169 5077.451 0.83892609 14.149737 14.149737 25.359986 10300 580 102.5185 755.83367 -62077.78 176.93555 -61900.844 5229.4811 0.81453706 14.336296 14.336296 25.443959 10400 580 96.777032 2711.4437 -62070.325 167.02642 -61903.298 5318.1082 0.80096267 14.43347 14.43347 25.527933 10500 580 99.498639 1572.1787 -62075.124 171.72361 -61903.4 5304.118 0.8030753 14.390823 14.390823 25.611906 10600 580 99.527905 3304.9829 -62076.006 171.77412 -61904.232 5240.1356 0.81288089 14.280372 14.280372 25.69588 10700 580 93.301559 2297.548 -62065.596 161.02814 -61904.568 5182.9676 0.82184695 14.179112 14.179112 25.779853 10800 580 99.349605 3876.3785 -62072.973 171.46639 -61901.507 5223.5139 0.81546756 14.211339 14.211339 25.863826 10900 580 102.06879 3240.0709 -62072.145 176.1594 -61895.986 5340.6324 0.7975846 14.346504 14.346504 25.9478 11000 580 98.546949 -602.93467 -62059.23 170.0811 -61889.149 5368.1519 0.79349583 14.360201 14.360201 26.031773 11100 580 101.62692 2456.2465 -62054.964 175.39678 -61879.567 5359.4031 0.79479115 14.325408 14.325408 26.115747 11200 580 106.59131 1447.1029 -62057.478 183.96477 -61873.513 5343.8991 0.79709704 14.281729 14.281729 26.19972 11300 580 103.48984 -1033.2575 -62054.585 178.61197 -61875.973 5311.763 0.80191946 14.215958 14.215958 26.283694 11400 580 98.919585 -393.3793 -62051.049 170.72423 -61880.325 5355.3113 0.79539842 14.251366 14.251366 26.367667 11500 580 106.78106 -1686.2418 -62068.039 184.29226 -61883.746 5294.3484 0.8045572 14.147508 14.147508 26.451641 11600 580 98.527631 -4497.9906 -62059.502 170.04776 -61889.455 5225.8354 0.81510531 14.033412 14.033412 26.535614 11700 580 99.817749 -5538.2857 -62066.354 172.27436 -61894.079 5155.8209 0.82617419 13.917084 13.917084 26.619588 11800 580 99.938565 -5951.5979 -62069.363 172.48287 -61896.88 5240.4536 0.81283157 14.008765 14.008765 26.703561 11900 580 99.493548 -4785.5722 -62071.317 171.71482 -61899.602 5353.3987 0.79568258 14.136712 14.136712 26.787535 12000 580 99.472534 -2548.7911 -62073.129 171.67855 -61901.451 5343.649 0.79713434 14.101748 14.101748 26.871508 12100 580 98.243641 -1024.1816 -62071.864 169.55762 -61902.307 5235.3355 0.81362619 13.936339 13.936339 26.955481 12200 580 99.035724 1361.6662 -62071.687 170.92467 -61900.762 5276.1754 0.80732838 13.96885 13.96885 27.039455 12300 580 99.115866 3443.2445 -62067.484 171.06299 -61896.421 5318.7084 0.80087229 14.003313 14.003313 27.123428 12400 580 106.15531 3259.47 -62070.023 183.21229 -61886.811 5315.5171 0.80135311 13.977491 13.977491 27.207402 12500 580 100.73436 5588.1082 -62052.229 173.85633 -61878.373 5343.8186 0.79710904 13.993074 13.993074 27.291375 12600 580 108.94785 7056.1505 -62063.404 188.03189 -61875.372 5332.2907 0.79883232 13.956518 13.956518 27.375349 12700 580 103.78278 4358.7972 -62058.045 179.11756 -61878.927 5278.5985 0.80695778 13.864826 13.864826 27.459322 12800 580 104.73042 1196.2679 -62064.992 180.75308 -61884.239 5232.3877 0.81408458 13.782944 13.782944 27.543296 12900 580 99.366573 -5442.8133 -62062.514 171.49568 -61891.019 5417.3166 0.78629447 14.003066 14.003066 27.627269 13000 580 99.943242 -4409.0885 -62066.847 172.49094 -61894.356 5303.7072 0.8031375 13.834446 13.834446 27.711243 13100 580 98.450561 -4201.3348 -62066.219 169.91474 -61896.304 5235.4777 0.8136041 13.724393 13.724393 27.795216 13200 580 99.141387 -4300.882 -62068.521 171.10703 -61897.414 5283.5995 0.80619398 13.766542 13.766542 27.87919 13300 580 95.806523 -2517.656 -62062.59 165.35143 -61897.238 5326.6279 0.79968156 13.801714 13.801714 27.963163 13400 580 95.198898 -1067.9615 -62058.65 164.30273 -61894.347 5323.9173 0.80008871 13.777531 13.777531 28.047136 13500 580 106.45443 -3069.9955 -62071.364 183.72853 -61887.636 5241.4261 0.81268076 13.649957 13.649957 28.13111 13600 580 105.46661 -3469.7175 -62063.717 182.02367 -61881.693 5205.9916 0.81821225 13.583481 13.583481 28.215083 13700 580 98.267047 -3905.7626 -62047.2 169.59802 -61877.602 5222.2078 0.81567152 13.58442 13.58442 28.299057 13800 580 110.50314 -3971.6349 -62063.711 190.71615 -61872.995 5222.8497 0.81557126 13.565143 13.565143 28.38303 13900 580 108.66786 -2295.8733 -62060.233 187.54867 -61872.685 5270.938 0.80813058 13.607335 13.607335 28.467004 14000 580 103.21653 -3066.678 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