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 288 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 20 nodes, 5 unique nodes, and 4 elements ATC: created nodeset lbc with 1 nodes ATC: created nodeset rbc with 1 nodes 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 = 19.8816 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.6428 -2710.8793 154.52519 39.965279 24 100 0.62 -2518.1866 -2595.4493 154.52519 22.500023 24 200 1.3 -2568.5847 -2645.8474 154.52519 22.500023 24 300 1.9 -2559.7999 -2637.0626 154.52519 22.500023 24 400 2.6 -2558.3822 -2635.6449 154.52519 22.500023 24 Loop time of 2.5666 on 4 procs for 400 steps with 1440 atoms Pair time (%) = 1.4451 (56.3041) Neigh time (%) = 0.579919 (22.5948) Comm time (%) = 0.328818 (12.8114) Outpt time (%) = 0.00081706 (0.0318344) Other time (%) = 0.211944 (8.25779) 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: 104925 ave 105233 max 104576 min Histogram: 1 0 0 1 0 0 0 1 0 1 FullNghs: 209850 ave 210159 max 209488 min Histogram: 1 0 0 0 0 1 1 0 0 1 Total # of neighbors = 839402 Ave neighs/atom = 582.918 Neighbor list builds = 40 Dangerous builds = 0 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 = 26.532 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2558.3822 -2635.6449 154.52519 22.500023 24 100 0.68 -2552.5043 -2632.8749 156.62853 23.405103 24.24501 200 1.4 -2549.8719 -2634.1326 158.91067 24.537953 24.510846 300 2 -2545.083 -2628.7145 161.33532 24.354702 24.793283 400 2.7 -2542.0333 -2630.2815 165.63086 25.699172 25.293653 500 3.4 -2539.6855 -2626.4322 168.67671 25.261904 25.648452 600 4.1 -2537.684 -2628.9976 171.74862 26.591857 26.006286 700 4.8 -2534.3129 -2623.8423 174.55244 26.072259 26.332891 800 5.4 -2533.4405 -2621.8368 176.45846 25.742306 26.554915 900 6.1 -2534.1228 -2623.6956 178.22609 26.084904 26.760819 1000 6.7 -2531.8714 -2622.5054 179.14012 26.393948 26.867291 1100 7.4 -2532.8133 -2624.0546 180.82964 26.57081 27.064097 1200 8.1 -2529.4099 -2622.3883 182.33958 27.076676 27.239983 1300 8.8 -2530.8526 -2622.632 183.69362 26.727531 27.39771 1400 9.4 -2524.224 -2618.001 185.22706 27.309211 27.576333 1500 10 -2528.5455 -2625.7848 186.81972 28.317519 27.761855 1600 11 -2525.517 -2623.0676 188.31399 28.408145 27.935918 1700 11 -2525.1661 -2618.5626 188.27434 27.198421 27.931299 1800 12 -2524.8789 -2622.1289 189.17398 28.320604 28.036093 1900 13 -2521.3182 -2616.9976 189.99006 27.863221 28.131155 2000 13 -2524.9482 -2622.0399 191.26094 28.274519 28.279195 2100 14 -2519.3593 -2615.432 192.0516 27.977779 28.371295 2200 15 -2520.8632 -2618.5921 192.79971 28.460108 28.45844 2300 15 -2517.3073 -2615.3736 193.39264 28.55832 28.527508 2400 16 -2520.0587 -2618.6888 194.56198 28.722533 28.66372 2500 17 -2523.7628 -2620.4444 193.95494 28.155125 28.593008 2600 18 -2520.3049 -2616.8463 193.8447 28.114265 28.580167 2700 18 -2518.6173 -2617.33 194.44248 28.746593 28.649799 2800 19 -2519.9088 -2619.7533 195.22023 29.076198 28.740396 2900 20 -2518.2877 -2617.8408 195.71077 28.991324 28.797537 3000 20 -2519.7894 -2619.1288 196.33228 28.929071 28.869935 3100 21 -2517.6906 -2618.7609 196.62015 29.433147 28.903467 3200 22 -2520.7444 -2617.9402 196.13681 28.304817 28.847164 3300 22 -2519.6307 -2615.5967 196.07965 27.946722 28.840507 3400 23 -2518.1719 -2616.9329 196.66214 28.76065 28.908359 3500 24 -2518.6985 -2616.6925 196.59502 28.537311 28.90054 3600 24 -2519.0042 -2618.7537 197.35088 29.048524 28.988587 3700 25 -2518.3943 -2616.1502 196.85544 28.467961 28.930875 3800 26 -2514.9161 -2613.9237 197.35119 28.832463 28.988623 3900 26 -2518.3393 -2617.5157 197.36535 28.881624 28.990272 4000 27 -2519.4322 -2618.5633 196.14318 28.868422 28.847906 4100 27 -2519.058 -2616.3128 196.64923 28.322019 28.906854 4200 28 -2518.7765 -2621.3015 197.08878 29.856777 28.958056 4300 29 -2518.2567 -2618.9544 197.14618 29.324669 28.964742 4400 29 -2514.8229 -2610.4412 198.37372 27.845463 29.107733 4500 30 -2518.6999 -2621.3277 199.20162 29.886727 29.204172 4600 31 -2517.9045 -2615.9276 198.4982 28.545758 29.122233 4700 31 -2516.7228 -2615.8136 198.68483 28.856684 29.143974 4800 32 -2520.2107 -2619.749 198.0603 28.986989 29.071224 4900 33 -2517.4831 -2618.4664 198.0633 29.407828 29.071574 5000 34 -2518.3202 -2618.3372 198.00689 29.126411 29.065003 5100 34 -2517.7374 -2615.8784 198.14951 28.580106 29.081616 5200 35 -2519.2208 -2617.7451 197.42033 28.691739 28.996677 5300 35 -2517.6707 -2617.7618 197.94662 29.147992 29.057983 5400 36 -2516.8563 -2616.1453 196.81438 28.914436 28.926093 5500 37 -2518.1049 -2615.5854 196.97376 28.387729 28.944658 5600 37 -2519.4547 -2617.9107 196.82232 28.67181 28.927017 5700 38 -2515.4908 -2614.9193 198.10022 28.955028 29.075874 5800 39 -2517.5156 -2614.7566 199.09678 28.317986 29.19196 5900 39 -2514.4073 -2611.889 199.59808 28.38812 29.250354 6000 40 -2515.9884 -2617.0167 199.84825 29.420913 29.279495 6100 41 -2519.0803 -2616.8917 198.58963 28.484096 29.132884 6200 41 -2520.7756 -2615.8458 196.59931 27.685828 28.90104 6300 42 -2523.3359 -2619.8562 195.68645 28.108116 28.794704 6400 43 -2520.2637 -2618.5459 195.57653 28.621217 28.7819 6500 43 -2517.5582 -2617.516 196.18102 29.109158 28.852314 6600 44 -2517.2535 -2616.6764 196.40618 28.953418 28.878542 6700 45 -2519.3703 -2618.718 197.16334 28.931504 28.966741 6800 45 -2518.4833 -2615.1878 197.01299 28.161747 28.949228 6900 46 -2520.6821 -2618.6087 196.52515 28.517655 28.892402 7000 47 -2520.5353 -2616.7065 195.86855 28.006459 28.815917 7100 47 -2517.9476 -2620.0888 195.84161 29.745001 28.812778 7200 48 -2520.3188 -2619.9923 196.29834 29.026379 28.865981 7300 49 -2520.019 -2617.5856 196.51155 28.412825 28.890817 7400 49 -2517.3548 -2615.9011 196.63984 28.698129 28.905761 7500 50 -2519.1854 -2614.7882 197.14349 27.84093 28.964429 7600 51 -2520.2412 -2618.2459 196.4216 28.540386 28.880339 7700 51 -2519.5564 -2619.0182 196.41019 28.964734 28.87901 7800 52 -2515.8187 -2614.3055 196.96013 28.680787 28.94307 7900 53 -2517.7437 -2618.3389 197.99869 29.294776 29.064048 8000 53 -2516.1958 -2615.3797 198.1845 28.883784 29.085692 8100 54 -2512.7208 -2611.2195 199.13814 28.684256 29.196778 8200 55 -2512.9493 -2612.2569 199.29238 28.91983 29.214744 8300 55 -2513.7878 -2615.9616 199.93983 29.754506 29.290163 8400 56 -2513.8883 -2612.4143 200.2124 28.692219 29.321914 8500 57 -2513.5448 -2613.6577 201.25162 29.154345 29.442968 8600 57 -2514.0373 -2615.8877 201.30457 29.660325 29.449136 8700 58 -2516.4725 -2617.5851 202.01401 29.445459 29.531776 8800 59 -2512.447 -2613.6919 202.6094 29.483999 29.601131 8900 59 -2511.2282 -2614.8801 203.35526 30.18495 29.688013 9000 60 -2513.6189 -2614.7829 203.42457 29.460442 29.696086 9100 61 -2516.2403 -2616.7038 203.00618 29.256458 29.647349 9200 61 -2513.5758 -2614.8621 202.67684 29.496061 29.608986 9300 62 -2511.9519 -2611.571 202.93946 29.010549 29.639577 9400 63 -2512.0828 -2613.4151 202.91769 29.509457 29.637042 9500 63 -2513.3277 -2613.1558 203.15617 29.071383 29.664821 9600 64 -2511.4011 -2613.9597 203.2571 29.866546 29.676579 9700 65 -2512.7013 -2612.2983 202.78084 29.004111 29.621101 9800 65 -2511.842 -2613.6997 203.42265 29.662439 29.695862 9900 66 -2514.1908 -2615.9923 202.92404 29.646084 29.637782 10000 66 -2515.2188 -2615.5109 202.63891 29.206539 29.604568 Loop time of 66.4997 on 4 procs for 10000 steps with 1440 atoms Pair time (%) = 35.5378 (53.4405) Neigh time (%) = 14.3252 (21.5417) Comm time (%) = 6.75917 (10.1642) Outpt time (%) = 0.0329297 (0.0495186) Other time (%) = 9.84465 (14.8041) 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: 104570 ave 104913 max 104118 min Histogram: 1 0 0 0 1 0 0 0 1 1 FullNghs: 209141 ave 210354 max 207940 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 836564 Ave neighs/atom = 580.947 Neighbor list builds = 1000 Dangerous builds = 0