1LAMMPS (30 Aug 2013) 2Reading data file ... 3 orthogonal box = (-27.025 -16.215 -16.215) to (27.025 16.215 16.215) 4 2 by 1 by 2 MPI processor grid 5 1440 atoms 6 1440 velocities 7Lattice spacing in x,y,z = 5.405 5.405 5.405 81152 atoms in group internal 9288 atoms in group ghost 10ATC: constructing thermal coupling with parameter file Ar_thermal.mat 11 ATC: version 2.0 12 ATC: peratom PE compute created with ID: 3 13 ATC: 3 materials defined from Ar_thermal.mat 14 ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements 15 ATC: created faceset ibndy with 2 faces 16 ATC: created faceset obndy with 2 faces 17Setting up run ... 18 ATC: WARNING: material: [vacuum] cannot find heat_flux 19 ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null 20Memory usage per processor = 50.9732 Mbytes 21Step CPU TotEng PotEng AtC[1] Temp AtC[2] 22 0 0 -2573.6428 -2710.8793 412.06718 39.965279 20 23 10 0.081 -2626.7498 -2695.4276 412.06718 20 20 24 20 0.16 -2600.7022 -2669.38 412.06718 20 20 25 30 0.23 -2570.0142 -2638.6921 412.06718 20 20 26 40 0.31 -2548.1494 -2616.8273 412.06718 20 20 27 50 0.39 -2541.6409 -2610.3188 412.06718 20 20 28 60 0.46 -2539.3355 -2608.0134 412.06718 20 20 29 70 0.53 -2534.3684 -2603.0463 412.06718 20 20 30 80 0.61 -2530.2415 -2598.9194 412.06718 20 20 31 90 0.69 -2531.3411 -2600.019 412.06718 20 20 32 100 0.76 -2537.6764 -2606.3542 412.06718 20 20 33 110 0.84 -2546.506 -2615.1838 412.06718 20 20 34 120 0.91 -2555.0937 -2623.7716 412.06718 20 20 35 130 0.99 -2562.4178 -2631.0957 412.06718 20 20 36 140 1.1 -2568.7827 -2637.4606 412.06718 20 20 37 150 1.1 -2574.6292 -2643.307 412.06718 20 20 38 160 1.2 -2579.7542 -2648.432 412.06718 20 20 39 170 1.3 -2583.6629 -2652.3408 412.06718 20 20 40 180 1.4 -2585.9113 -2654.5892 412.06718 20 20 41 190 1.4 -2586.1786 -2654.8565 412.06718 20 20 42 200 1.5 -2584.8754 -2653.5532 412.06718 20 20 43 210 1.6 -2582.8956 -2651.5734 412.06718 20 20 44 220 1.7 -2580.6882 -2649.366 412.06718 20 20 45 230 1.8 -2578.24 -2646.9179 412.06718 20 20 46 240 1.8 -2575.9058 -2644.5836 412.06718 20 20 47 250 1.9 -2574.2875 -2642.9654 412.06718 20 20 48 260 2 -2573.8273 -2642.5052 412.06718 20 20 49 270 2.1 -2574.3017 -2642.9796 412.06718 20 20 50 280 2.1 -2574.7059 -2643.3838 412.06718 20 20 51 290 2.2 -2574.7745 -2643.4524 412.06718 20 20 52 300 2.3 -2575.3126 -2643.9904 412.06718 20 20 53 310 2.4 -2576.5002 -2645.178 412.06718 20 20 54 320 2.4 -2577.7411 -2646.419 412.06718 20 20 55 330 2.5 -2578.2283 -2646.9061 412.06718 20 20 56 340 2.6 -2577.7485 -2646.4263 412.06718 20 20 57 350 2.7 -2576.9631 -2645.6409 412.06718 20 20 58 360 2.7 -2576.0309 -2644.7088 412.06718 20 20 59 370 2.8 -2574.9309 -2643.6088 412.06718 20 20 60 380 2.9 -2573.7943 -2642.4721 412.06718 20 20 61 390 3 -2573.0353 -2641.7132 412.06718 20 20 62 400 3 -2573.4199 -2642.0977 412.06718 20 20 63Loop time of 3.04082 on 4 procs for 400 steps with 1440 atoms 64 65Pair time (%) = 1.4256 (46.882) 66Neigh time (%) = 0.583372 (19.1847) 67Comm time (%) = 0.259614 (8.53763) 68Outpt time (%) = 0.0158296 (0.520571) 69Other time (%) = 0.756406 (24.8751) 70 71Nlocal: 360 ave 360 max 360 min 72Histogram: 4 0 0 0 0 0 0 0 0 0 73Nghost: 4060 ave 4060 max 4060 min 74Histogram: 4 0 0 0 0 0 0 0 0 0 75Neighs: 104865 ave 104966 max 104653 min 76Histogram: 1 0 0 0 0 0 0 1 0 2 77FullNghs: 209730 ave 209902 max 209521 min 78Histogram: 1 0 0 0 1 0 0 1 0 1 79 80Total # of neighbors = 838918 81Ave neighs/atom = 582.582 82Neighbor list builds = 40 83Dangerous builds = 0 84 ATC: created nodeset lbc with 1 nodes 85 ATC: created nodeset rbc with 1 nodes 86Setting up run ... 87 ATC: WARNING: material: [vacuum] cannot find heat_flux 88 ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null 89Memory usage per processor = 55.72 Mbytes 90Step CPU TotEng PotEng AtC[1] Temp AtC[2] 91 400 0 -2573.4199 -2642.0977 412.06718 20 20 92 410 0.086 -2573.3989 -2643.8456 433.15262 20.515086 21.713906 93 420 0.17 -2573.4227 -2646.1086 438.04239 21.167211 21.932978 94 430 0.25 -2573.4509 -2647.2056 440.59304 21.478451 22.047254 95 440 0.33 -2573.4593 -2646.2699 439.10407 21.203492 21.980544 96 450 0.42 -2573.477 -2644.3183 435.54519 20.630023 21.821098 97 460 0.5 -2573.492 -2643.0074 433.25785 20.243891 21.71862 98 470 0.58 -2573.4972 -2642.6209 432.83341 20.12985 21.699605 99 480 0.66 -2573.5082 -2642.5684 433.06695 20.111322 21.710068 100 490 0.75 -2573.5206 -2642.9262 434.12535 20.211932 21.757486 101 500 0.83 -2573.5404 -2643.6737 435.95443 20.42383 21.839434 102Loop time of 0.828515 on 4 procs for 100 steps with 1440 atoms 103 104Pair time (%) = 0.353792 (42.7019) 105Neigh time (%) = 0.145838 (17.6024) 106Comm time (%) = 0.0605463 (7.30781) 107Outpt time (%) = 0.00400335 (0.483195) 108Other time (%) = 0.264336 (31.9047) 109 110Nlocal: 360 ave 360 max 360 min 111Histogram: 4 0 0 0 0 0 0 0 0 0 112Nghost: 4060 ave 4060 max 4060 min 113Histogram: 4 0 0 0 0 0 0 0 0 0 114Neighs: 104762 ave 105086 max 104552 min 115Histogram: 2 0 0 0 1 0 0 0 0 1 116FullNghs: 209524 ave 209826 max 209318 min 117Histogram: 1 0 1 1 0 0 0 0 0 1 118 119Total # of neighbors = 838094 120Ave neighs/atom = 582.01 121Neighbor list builds = 10 122Dangerous builds = 0 123 ATC: Warning : text output can create _LARGE_ files 124 ATC: output custom names: 125 126Setting up run ... 127 ATC: WARNING: material: [vacuum] cannot find heat_flux 128 ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null 129Memory usage per processor = 55.72 Mbytes 130Step CPU TotEng PotEng AtC[1] Temp AtC[2] 131 0 0 -2573.5404 -2643.6737 435.95443 20.42383 21.839434 132 100 0.83 -2573.5201 -2644.6896 441.36654 20.725607 22.081908 133 200 1.7 -2573.6986 -2641.8416 438.49489 19.844232 21.953252 134 300 2.5 -2573.8026 -2646.5126 450.6649 21.174221 22.498496 135 400 3.3 -2574.0076 -2641.6212 443.12147 19.690084 22.160533 136 500 4.1 -2573.8428 -2644.4381 451.49978 20.558381 22.5359 137 600 4.9 -2573.9961 -2641.9998 448.70746 19.803677 22.410798 138 700 5.7 -2573.8774 -2643.3051 453.67192 20.218357 22.633217 139 800 6.6 -2573.7077 -2642.9004 455.12598 20.149918 22.698362 140 900 7.4 -2573.659 -2643.8164 458.91706 20.430858 22.868211 141 1000 8.2 -2573.6515 -2645.0297 463.27029 20.786373 23.063246 142 1100 9 -2573.739 -2643.1888 461.37312 20.224789 22.978248 143 1200 9.9 -2573.8829 -2643.4916 463.51413 20.271065 23.07417 144 1300 11 -2573.6889 -2642.1642 462.75357 19.941028 23.040095 145 1400 12 -2573.6138 -2643.3131 466.83853 20.297442 23.223111 146 1500 12 -2573.6377 -2644.037 469.86295 20.501291 23.358612 147 1600 13 -2573.7132 -2642.1741 467.56259 19.936825 23.25555 148 1700 14 -2573.6318 -2644.3408 473.44986 20.591494 23.519313 149 1800 15 -2573.5331 -2645.0402 476.4419 20.823916 23.653363 150 1900 16 -2573.4381 -2643.6765 475.25076 20.454439 23.599998 151 2000 17 -2573.2109 -2643.7709 477.03683 20.548116 23.680017 152 2100 17 -2572.7952 -2641.9155 475.13352 20.128847 23.594745 153 2200 18 -2572.3464 -2644.6346 482.39664 21.051379 23.920149 154 2300 19 -2572.1743 -2643.3235 481.25163 20.719688 23.86885 155 2400 20 -2572.003 -2641.285 478.59356 20.175918 23.749762 156 2500 21 -2571.9544 -2642.3789 482.04175 20.508634 23.904249 157 2600 21 -2571.5378 -2645.5591 490.12091 21.556075 24.266214 158 2700 22 -2571.194 -2643.2392 487.04142 20.980609 24.128245 159 2800 23 -2570.7174 -2640.0345 482.27121 20.186156 23.91453 160 2900 24 -2570.1078 -2642.3194 488.64361 21.029079 24.200027 161 3000 25 -2569.629 -2639.2966 484.19967 20.288221 24.000929 162 3100 26 -2569.2046 -2639.152 485.43842 20.369711 24.056428 163 3200 26 -2568.7882 -2639.9226 488.49663 20.715389 24.193442 164 3300 27 -2568.3921 -2642.7345 495.61975 21.649606 24.512574 165 3400 28 -2567.891 -2642.4061 496.56031 21.699906 24.554713 166 3500 29 -2567.427 -2639.0374 491.37897 20.853974 24.322578 167 3600 30 -2566.8768 -2638.0079 490.88541 20.714401 24.300465 168 3700 31 -2566.2734 -2639.3392 495.18518 21.277842 24.493104 169 3800 31 -2565.7852 -2641.3533 500.73283 22.006534 24.741652 170 3900 32 -2565.7265 -2638.1821 495.43581 21.100134 24.504333 171 4000 33 -2565.6983 -2639.4683 499.03414 21.482923 24.665547 172 4100 34 -2565.7639 -2639.2719 499.53281 21.406617 24.687888 173 4200 35 -2565.625 -2640.6103 503.37081 21.836828 24.859839 174 4300 36 -2565.4337 -2638.9291 501.16899 21.40294 24.761193 175 4400 37 -2565.2841 -2638.0978 500.53725 21.204407 24.732889 176 4500 37 -2564.9077 -2638.3346 502.30975 21.382989 24.812301 177 4600 38 -2564.6232 -2642.1774 511.25728 22.58494 25.213171 178 4700 39 -2564.1627 -2641.874 512.04261 22.630698 25.248355 179 4800 40 -2563.7451 -2638.6352 506.82273 21.809095 25.014493 180 4900 41 -2563.1698 -2638.5762 508.19932 21.959455 25.076167 181 5000 42 -2562.7311 -2638.9256 510.23315 22.188955 25.167288 182 5100 42 -2562.1789 -2637.2983 508.42366 21.875875 25.086218 183 5200 43 -2561.8603 -2638.4362 511.81985 22.300012 25.238375 184 5300 44 -2561.4518 -2638.6128 513.46746 22.470413 25.312192 185 5400 45 -2561.0887 -2636.5462 510.54177 21.974325 25.181115 186 5500 46 -2560.7913 -2637.674 513.91855 22.389358 25.332402 187 5600 47 -2560.4293 -2635.6344 511.01724 21.900824 25.202416 188 5700 47 -2559.956 -2638.664 518.41982 22.920936 25.534069 189 5800 48 -2559.5294 -2636.8718 516.0703 22.523257 25.428805 190 5900 49 -2559.2184 -2637.7882 518.98207 22.880675 25.559259 191 6000 50 -2558.7839 -2637.881 520.33211 23.034231 25.619744 192 6100 51 -2558.2076 -2636.2274 518.42834 22.720496 25.53445 193 6200 52 -2557.7055 -2635.5853 518.46629 22.679729 25.536151 194 6300 52 -2557.275 -2635.3449 519.15358 22.735109 25.566943 195 6400 53 -2556.9861 -2634.0119 517.55898 22.431055 25.495501 196 6500 54 -2556.6947 -2636.4319 523.44577 23.220628 25.759242 197 6600 55 -2556.3261 -2633.5874 518.88303 22.499641 25.554822 198 6700 56 -2556.0983 -2634.3646 521.38252 22.792298 25.666804 199 6800 57 -2555.7606 -2632.5328 518.78459 22.357197 25.550411 200 6900 57 -2555.2965 -2634.6317 524.15767 23.103559 25.791137 201 7000 58 -2554.8934 -2637.194 530.43216 23.967159 26.072249 202 7100 59 -2554.5446 -2635.57 528.22644 23.595759 25.973427 203 7200 60 -2554.0567 -2631.7969 521.8733 22.639092 25.688792 204 7300 61 -2553.516 -2636.3304 532.21316 24.116751 26.152042 205 7400 62 -2553.2132 -2631.2954 523.12951 22.738664 25.745074 206 7500 62 -2552.826 -2635.2341 532.13047 23.998434 26.148337 207 7600 63 -2552.5036 -2632.0088 526.65649 23.153076 25.90309 208 7700 64 -2552.022 -2632.2323 528.25595 23.358404 25.97475 209 7800 65 -2551.57 -2633.2608 531.44638 23.789544 26.117688 210 7900 66 -2551.255 -2632.3043 530.48366 23.602743 26.074556 211 8000 66 -2550.8499 -2632.0816 531.11588 23.655854 26.102881 212 8100 67 -2550.5837 -2631.3645 530.61796 23.524571 26.080573 213 8200 68 -2550.5492 -2631.2585 531.09172 23.503718 26.101798 214 8300 69 -2550.571 -2631.4011 532.00391 23.538904 26.142667 215 8400 70 -2550.5563 -2634.2103 538.29195 24.361265 26.424385 216 8500 71 -2550.3181 -2631.2702 533.28023 23.574444 26.199849 217 8600 71 -2549.8887 -2632.7932 537.36071 24.143017 26.382663 218 8700 72 -2549.4418 -2631.583 536.05745 23.920729 26.324274 219 8800 73 -2549.0389 -2633.5074 540.85459 24.598449 26.539197 220 8900 74 -2548.632 -2630.007 534.9072 23.69757 26.27274 221 9000 75 -2548.5009 -2631.2347 538.06423 24.093293 26.414182 222 9100 76 -2548.1807 -2629.7776 536.11497 23.762211 26.326851 223 9200 76 -2548.013 -2628.7314 534.75002 23.506386 26.265699 224 9300 77 -2547.7615 -2630.5208 539.22355 24.100708 26.466123 225 9400 78 -2547.3193 -2629.0508 537.3089 23.801401 26.380342 226 9500 79 -2546.9048 -2632.3171 544.87205 24.873305 26.719188 227 9600 80 -2546.4783 -2631.3151 543.83909 24.705735 26.672909 228 9700 80 -2546.0177 -2631.6459 545.58652 24.936195 26.751198 229 9800 81 -2545.5995 -2630.0939 543.46879 24.606005 26.656319 230 9900 82 -2545.3065 -2628.1317 540.38322 24.119904 26.518079 231 10000 83 -2545.0477 -2631.2427 547.46396 25.101238 26.835312 232Loop time of 82.8827 on 4 procs for 10000 steps with 1440 atoms 233 234Pair time (%) = 35.3693 (42.6739) 235Neigh time (%) = 14.8104 (17.8691) 236Comm time (%) = 6.63117 (8.00066) 237Outpt time (%) = 0.101625 (0.122613) 238Other time (%) = 25.9702 (31.3337) 239 240Nlocal: 360 ave 360 max 360 min 241Histogram: 4 0 0 0 0 0 0 0 0 0 242Nghost: 4060 ave 4060 max 4060 min 243Histogram: 4 0 0 0 0 0 0 0 0 0 244Neighs: 104819 ave 104912 max 104720 min 245Histogram: 1 0 1 0 0 0 0 0 1 1 246FullNghs: 209638 ave 210108 max 209134 min 247Histogram: 1 1 0 0 0 0 0 0 0 2 248 249Total # of neighbors = 838550 250Ave neighs/atom = 582.326 251Neighbor list builds = 1000 252Dangerous builds = 0 253