LAMMPS (30 Aug 2013) Reading data file ... orthogonal box = (-27.025 -16.215 -16.215) to (27.025 16.215 16.215) 2 by 1 by 2 MPI processor grid 1440 atoms 1440 velocities Lattice spacing in x,y,z = 5.405 5.405 5.405 1152 atoms in group internal 144 atoms in group ghost ATC: constructing thermal coupling with parameter file Ar_thermal.mat ATC: version 2.0 ATC: peratom PE compute created with ID: 3 ATC: 3 materials defined from Ar_thermal.mat ATC: created uniform mesh with 44 nodes, 11 unique nodes, and 10 elements ATC: created faceset ibndy with 1 faces ATC: created faceset obndy with 1 faces Setting up run ... ATC: WARNING: material: [vacuum] cannot find heat_flux ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null Memory usage per processor = 50.9732 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.6428 -2710.8793 343.38932 35.524692 20 10 0.079 -2626.7498 -2695.4276 343.38932 17.777778 20 20 0.15 -2600.7022 -2669.38 343.38932 17.777778 20 30 0.23 -2570.0142 -2638.6921 343.38932 17.777778 20 40 0.3 -2548.1494 -2616.8273 343.38932 17.777778 20 50 0.38 -2541.6409 -2610.3188 343.38932 17.777778 20 60 0.45 -2539.3355 -2608.0134 343.38932 17.777778 20 70 0.53 -2534.3684 -2603.0463 343.38932 17.777778 20 80 0.6 -2530.2415 -2598.9194 343.38932 17.777778 20 90 0.68 -2531.3411 -2600.019 343.38932 17.777778 20 100 0.75 -2537.6764 -2606.3542 343.38932 17.777778 20 110 0.83 -2546.506 -2615.1838 343.38932 17.777778 20 120 0.9 -2555.0937 -2623.7716 343.38932 17.777778 20 130 0.98 -2562.4178 -2631.0957 343.38932 17.777778 20 140 1.1 -2568.7827 -2637.4606 343.38932 17.777778 20 150 1.1 -2574.6292 -2643.307 343.38932 17.777778 20 160 1.2 -2579.7542 -2648.432 343.38932 17.777778 20 170 1.3 -2583.6629 -2652.3408 343.38932 17.777778 20 180 1.4 -2585.9113 -2654.5892 343.38932 17.777778 20 190 1.4 -2586.1786 -2654.8565 343.38932 17.777778 20 200 1.5 -2584.8754 -2653.5532 343.38932 17.777778 20 210 1.6 -2582.8956 -2651.5734 343.38932 17.777778 20 220 1.7 -2580.6882 -2649.366 343.38932 17.777778 20 230 1.7 -2578.24 -2646.9179 343.38932 17.777778 20 240 1.8 -2575.9058 -2644.5836 343.38932 17.777778 20 250 1.9 -2574.2875 -2642.9654 343.38932 17.777778 20 260 2 -2573.8273 -2642.5052 343.38932 17.777778 20 270 2 -2574.3017 -2642.9796 343.38932 17.777778 20 280 2.1 -2574.7059 -2643.3838 343.38932 17.777778 20 290 2.2 -2574.7745 -2643.4524 343.38932 17.777778 20 300 2.3 -2575.3126 -2643.9904 343.38932 17.777778 20 310 2.3 -2576.5002 -2645.178 343.38932 17.777778 20 320 2.4 -2577.7411 -2646.419 343.38932 17.777778 20 330 2.5 -2578.2283 -2646.9061 343.38932 17.777778 20 340 2.6 -2577.7485 -2646.4263 343.38932 17.777778 20 350 2.6 -2576.9631 -2645.6409 343.38932 17.777778 20 360 2.7 -2576.0309 -2644.7088 343.38932 17.777778 20 370 2.8 -2574.9309 -2643.6088 343.38932 17.777778 20 380 2.9 -2573.7943 -2642.4721 343.38932 17.777778 20 390 2.9 -2573.0353 -2641.7132 343.38932 17.777778 20 400 3 -2573.4199 -2642.0977 343.38932 17.777778 20 Loop time of 3.00669 on 4 procs for 400 steps with 1440 atoms Pair time (%) = 1.44766 (48.148) Neigh time (%) = 0.576115 (19.1611) Comm time (%) = 0.287704 (9.56878) Outpt time (%) = 0.015565 (0.51768) Other time (%) = 0.679645 (22.6044) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 104865 ave 104966 max 104653 min Histogram: 1 0 0 0 0 0 0 1 0 2 FullNghs: 209730 ave 209902 max 209521 min Histogram: 1 0 0 0 1 0 0 1 0 1 Total # of neighbors = 838918 Ave neighs/atom = 582.582 Neighbor list builds = 40 Dangerous builds = 0 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: WARNING: material: [vacuum] cannot find heat_flux ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null Memory usage per processor = 63.9688 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.4199 -2642.0977 343.38932 17.777778 20 100 0.86 -2574.1221 -2644.1227 366.86215 18.120179 22.151933 200 1.7 -2574.368 -2645.6588 372.76111 18.454143 22.464272 300 2.6 -2574.5571 -2642.1914 368.54473 17.507654 22.241023 400 3.4 -2573.8831 -2646.3956 381.21405 18.77039 22.91184 500 4.2 -2574.1212 -2641.3392 373.2869 17.399874 22.492112 600 5.1 -2575.6292 -2645.7049 381.45457 18.139627 22.924575 700 5.9 -2574.5398 -2642.276 379.21993 17.534018 22.806254 800 6.8 -2575.7147 -2644.4983 383.4578 17.805128 23.030642 900 7.7 -2575.9679 -2644.264 384.40144 17.678956 23.080605 1000 8.5 -2574.7257 -2644.11 388.41299 17.960637 23.293009 1100 9.4 -2574.3951 -2645.4009 393.54083 18.380392 23.564519 1200 10 -2573.4022 -2643.2837 393.1983 18.089328 23.546383 1300 11 -2573.1301 -2643.3336 395.59223 18.172701 23.673137 1400 12 -2573.6807 -2643.1251 395.65516 17.976194 23.676469 1500 13 -2573.941 -2642.7411 396.10118 17.809426 23.700085 1600 14 -2572.2731 -2643.4215 402.46406 18.417286 24.036987 1700 15 -2571.634 -2640.8286 400.21007 17.911532 23.917643 1800 16 -2574.22 -2645.1741 405.32422 18.367004 24.188427 1900 16 -2572.1014 -2643.7409 408.29043 18.544436 24.345483 2000 17 -2572.7805 -2643.7309 408.51237 18.366044 24.357234 2100 18 -2574.4982 -2645.4058 409.91869 18.354974 24.431696 2200 19 -2573.6994 -2643.2148 408.43574 17.994584 24.353177 2300 20 -2572.9286 -2645.0323 414.83736 18.664591 24.69213 2400 21 -2572.8631 -2643.1356 412.49463 18.190579 24.568087 2500 22 -2573.1978 -2641.401 409.7314 17.654899 24.421779 2600 23 -2572.5709 -2642.9318 415.39198 18.213443 24.721496 2700 23 -2573.8846 -2646.8168 421.79985 18.879037 25.060781 2800 24 -2572.2696 -2643.6382 419.83482 18.47431 24.956737 2900 25 -2572.3981 -2641.2173 415.8328 17.814358 24.744837 3000 26 -2572.0099 -2643.1283 421.40094 18.409529 25.03966 3100 27 -2573.6747 -2642.5137 417.77509 17.819488 24.847677 3200 28 -2572.3897 -2640.7218 417.75014 17.688295 24.846356 3300 29 -2572.4622 -2641.0094 419.22189 17.74395 24.924283 3400 30 -2574.397 -2645.7327 425.93117 18.465771 25.279527 3500 30 -2574.1636 -2645.5142 427.08548 18.469627 25.340645 3600 31 -2573.5119 -2643.5124 425.4481 18.120142 25.253949 3700 32 -2574.6195 -2641.8713 420.88263 17.408634 25.012216 3800 33 -2573.6828 -2642.8075 425.44497 17.893448 25.253783 3900 34 -2575.0132 -2644.4186 426.83652 17.966112 25.327463 4000 35 -2574.095 -2642.3458 425.44626 17.667234 25.253852 4100 36 -2573.8305 -2644.7007 431.68177 18.345287 25.58401 4200 37 -2571.5672 -2641.8797 431.58249 18.200917 25.578753 4300 37 -2572.9189 -2643.2307 432.52704 18.20073 25.628766 4400 38 -2571.8961 -2644.0122 437.07886 18.667804 25.869776 4500 39 -2572.4669 -2641.0876 430.98608 17.762985 25.547174 4600 40 -2572.9128 -2643.1457 434.95838 18.180311 25.7575 4700 41 -2572.7779 -2644.3091 438.24406 18.516384 25.931471 4800 42 -2570.0191 -2640.9336 437.72427 18.356762 25.903949 4900 43 -2570.9577 -2643.6775 442.01839 18.824052 26.131315 5000 44 -2570.5553 -2642.7117 441.50654 18.678228 26.104213 Loop time of 43.6388 on 4 procs for 5000 steps with 1440 atoms Pair time (%) = 17.6523 (40.4508) Neigh time (%) = 7.39484 (16.9456) Comm time (%) = 3.42503 (7.84857) Outpt time (%) = 0.0354829 (0.0813103) Other time (%) = 15.1312 (34.6737) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 104894 ave 105161 max 104681 min Histogram: 1 0 1 0 0 1 0 0 0 1 FullNghs: 209788 ave 209864 max 209694 min Histogram: 1 0 0 0 0 1 1 0 0 1 Total # of neighbors = 839152 Ave neighs/atom = 582.744 Neighbor list builds = 500 Dangerous builds = 0