LAMMPS (30 Aug 2013) Reading data file ... orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215) 4 by 1 by 1 MPI processor grid 3456 atoms 3456 velocities Lattice spacing in x,y,z = 5.405 5.405 5.405 2880 atoms in group internal 576 atoms in group ghost ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat ATC: version 2.0 ATC: peratom PE compute created with ID: 3 ATC: 2 materials defined from Ar_ttm.mat ATC: creating two_temperature extrinsic model ATC: 2 materials defined from Ar_ttm.mat ATC: created uniform mesh with 60 nodes, 15 unique nodes, and 14 elements Setting up run ... Memory usage per processor = 55.2173 Mbytes Step Temp E_pair E_mol TotEng Press 0 16.671491 -6505.7593 0 -6334.0647 -1236.2423 100 16.671491 -6501.3833 0 -6329.6886 -1223.1536 200 16.671491 -6500.6894 0 -6328.9948 -1219.3362 300 16.671491 -6503.1069 0 -6331.4122 -1227.3602 400 16.671491 -6500.6574 0 -6328.9628 -1220.86 500 16.671491 -6502.4882 0 -6330.7935 -1225.3148 600 16.671491 -6505.0003 0 -6333.3057 -1232.9704 700 16.671491 -6501.3022 0 -6329.6075 -1221.089 800 16.671491 -6503.8814 0 -6332.1868 -1228.9533 900 16.671491 -6505.846 0 -6334.1514 -1235.4657 1000 16.671491 -6504.4261 0 -6332.7314 -1231.2716 Loop time of 19.7594 on 4 procs for 1000 steps with 3456 atoms Pair time (%) = 8.87045 (44.8924) Neigh time (%) = 3.79509 (19.2065) Comm time (%) = 1.14559 (5.79771) Outpt time (%) = 0.000865936 (0.00438241) Other time (%) = 5.94736 (30.099) Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 6741 ave 7924 max 5558 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 273177 ave 289116 max 257307 min Histogram: 2 0 0 0 0 0 0 0 0 2 FullNghs: 546354 ave 576160 max 516664 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 2185418 Ave neighs/atom = 632.355 Neighbor list builds = 100 Dangerous builds = 0 ATC: created faceset bndy with 2 faces ATC: created nodeset lbc with 1 nodes ATC: created nodeset rbc with 1 nodes Setting up run ... Memory usage per processor = 60.2008 Mbytes Step Temp E_pair E_mol TotEng Press 0 16.671491 -6504.4261 0 -6332.7314 -1231.2716 100 16.530548 -6502.2979 0 -6332.0547 -1225.9982 200 16.768382 -6503.3792 0 -6330.6867 -1227.3237 300 16.645261 -6500.2867 0 -6328.8622 -1218.8568 400 16.895022 -6499.7419 0 -6325.7451 -1218.3147 500 17.025324 -6497.5028 0 -6322.1641 -1209.3964 600 17.357415 -6496.5551 0 -6317.7963 -1206.7087 700 17.318832 -6491.6971 0 -6313.3357 -1193.3844 800 17.899936 -6492.264 0 -6307.9179 -1191.1732 900 18.450923 -6492.0033 0 -6301.9828 -1190.2234 1000 18.293629 -6484.9144 0 -6296.5138 -1169.3319 1100 18.566253 -6481.8954 0 -6290.6872 -1161.7547 1200 18.884588 -6479.22 0 -6284.7334 -1152.6827 1300 19.428205 -6477.9973 0 -6277.9121 -1147.8183 1400 19.653142 -6473.9811 0 -6271.5793 -1136.5497 1500 19.9352 -6470.4382 0 -6265.1316 -1122.9541 1600 20.587115 -6470.6124 0 -6258.5919 -1122.3456 1700 20.433936 -6462.792 0 -6252.349 -1100.3298 1800 21.314998 -6465.4549 0 -6245.9382 -1104.9574 1900 21.353208 -6458.9075 0 -6238.9973 -1085.5335 2000 21.394021 -6453.327 0 -6232.9964 -1069.954 Loop time of 46.953 on 4 procs for 2000 steps with 3456 atoms Pair time (%) = 18.3041 (38.9839) Neigh time (%) = 7.82752 (16.671) Comm time (%) = 2.70777 (5.76698) Outpt time (%) = 0.00189728 (0.0040408) Other time (%) = 18.1117 (38.5741) Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 6741 ave 7924 max 5558 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 272686 ave 287488 max 257348 min Histogram: 2 0 0 0 0 0 0 0 0 2 FullNghs: 545372 ave 575305 max 514897 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 2181486 Ave neighs/atom = 631.217 Neighbor list builds = 200 Dangerous builds = 0 System init for write_restart ... ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat ATC: version 2.0 ATC: peratom PE compute created with ID: 3 ATC: 2 materials defined from Ar_ttm.mat ATC: creating two_temperature extrinsic model ATC: 2 materials defined from Ar_ttm.mat ATC: created uniform mesh with 60 nodes, 15 unique nodes, and 14 elements ATC: created faceset bndy with 2 faces ATC: created nodeset lbc with 1 nodes ATC: created nodeset rbc with 1 nodes ATC: Warning : text output can create _LARGE_ files ATC: output custom names: Setting up run ... ATC: P0, found 3456 atoms in reference file ATC: P0, read 3456 reference positions Memory usage per processor = 60.2008 Mbytes Step Temp E_pair E_mol TotEng Press 0 21.394021 -6453.327 0 -6232.9964 -1069.954 100 21.611528 -6449.5788 0 -6227.0081 -1058.3224 200 21.976031 -6447.3787 0 -6221.0542 -1050.4447 300 22.453535 -6446.5516 0 -6215.3094 -1047.2794 400 23.061538 -6447.4669 0 -6209.9631 -1048.3359 500 23.0435 -6441.8867 0 -6204.5687 -1031.0775 600 23.434674 -6439.8253 0 -6198.4787 -1023.8681 700 23.661242 -6436.051 0 -6192.371 -1012.9536 800 23.855535 -6432.3914 0 -6186.7104 -1002.6094 900 24.57972 -6434.1846 0 -6181.0454 -1005.6096 1000 24.591901 -6427.6437 0 -6174.3791 -986.79755 1100 24.564542 -6420.9496 0 -6167.9668 -967.60512 1200 25.124526 -6420.7193 0 -6161.9694 -965.13516 1300 25.451194 -6418.1572 0 -6156.043 -957.51898 1400 25.392119 -6411.6404 0 -6150.1346 -940.17651 1500 25.941448 -6411.8573 0 -6144.6941 -937.00901 1600 26.068719 -6407.9609 0 -6139.4871 -925.02968 1700 26.556302 -6407.3907 0 -6133.8954 -921.78016 1800 27.343301 -6410.2665 0 -6128.6661 -928.15556 1900 27.586019 -6407.6536 0 -6123.5535 -917.44798 2000 27.450662 -6401.9839 0 -6119.2778 -903.28749 Loop time of 46.8731 on 4 procs for 2000 steps with 3456 atoms Pair time (%) = 18.273 (38.984) Neigh time (%) = 7.83951 (16.725) Comm time (%) = 2.87021 (6.12336) Outpt time (%) = 0.0091598 (0.0195417) Other time (%) = 17.8812 (38.1481) Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 6741 ave 7924 max 5558 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 272377 ave 288250 max 256633 min Histogram: 2 0 0 0 0 0 0 0 0 2 FullNghs: 544754 ave 574451 max 514186 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 2179016 Ave neighs/atom = 630.502 Neighbor list builds = 200 Dangerous builds = 0