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 52 nodes, 13 unique nodes, and 12 elements ATC: created faceset ibndy with 2 faces ATC: created faceset obndy with 2 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 412.06718 39.965279 20 100 0.74 -2537.6764 -2606.3542 412.06718 20 20 200 1.5 -2584.8754 -2653.5532 412.06718 20 20 300 2.2 -2575.3126 -2643.9904 412.06718 20 20 400 2.9 -2573.4199 -2642.0977 412.06718 20 20 Loop time of 2.91796 on 4 procs for 400 steps with 1440 atoms Pair time (%) = 1.38784 (47.5619) Neigh time (%) = 0.581149 (19.9163) Comm time (%) = 0.202661 (6.94529) Outpt time (%) = 0.00155389 (0.0532527) Other time (%) = 0.74476 (25.5233) 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 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 = 55.72 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 400 0 -2573.4199 -2642.0977 412.06718 20 20 500 0.85 -2573.5342 -2643.6832 433.11971 20.428433 21.712432 Loop time of 0.849101 on 4 procs for 100 steps with 1440 atoms Pair time (%) = 0.346186 (40.7709) Neigh time (%) = 0.145595 (17.147) Comm time (%) = 0.0481115 (5.66617) Outpt time (%) = 0.00038749 (0.0456353) Other time (%) = 0.30882 (36.3703) 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: 104761 ave 105083 max 104555 min Histogram: 2 0 0 0 1 0 0 0 0 1 FullNghs: 209522 ave 209825 max 209317 min Histogram: 1 0 1 1 0 0 0 0 0 1 Total # of neighbors = 838088 Ave neighs/atom = 582.006 Neighbor list builds = 10 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 = 55.72 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.5342 -2643.6832 433.11971 20.428433 21.712432 100 0.85 -2573.5097 -2644.702 436.57572 20.732249 21.867268 200 1.7 -2573.5112 -2641.7502 439.66841 19.872211 22.005828 300 2.6 -2573.3491 -2646.3078 442.69161 21.246649 22.141274 400 3.4 -2573.2822 -2641.2514 445.36751 19.793633 22.261161 500 4.3 -2572.8845 -2643.9862 447.90976 20.705853 22.375059 600 5.1 -2572.6755 -2641.3224 450.33699 19.990965 22.483804 700 6 -2572.2821 -2642.5297 452.633 20.457107 22.586671 800 6.8 -2571.8547 -2641.9891 454.79418 20.424169 22.683497 900 7.7 -2571.4933 -2642.7882 456.85387 20.762116 22.775775 1000 8.5 -2571.0496 -2643.7527 458.82574 21.172182 22.86412 1100 9.3 -2570.5809 -2641.69 460.75038 20.708018 22.950348 1200 10 -2570.1887 -2641.7751 462.58586 20.847009 23.032581 1300 11 -2569.6728 -2640.1746 464.33069 20.531153 23.110754 1400 12 -2569.1102 -2641.2988 465.97998 21.022351 23.184646 1500 13 -2568.6933 -2641.6758 467.72853 21.25356 23.262985 1600 14 -2568.3126 -2639.4799 469.33389 20.724972 23.334908 1700 15 -2567.8917 -2641.4173 470.85034 21.411743 23.402849 1800 15 -2567.416 -2642.3747 472.3574 21.829085 23.470369 1900 16 -2567.0152 -2640.9335 473.92673 21.526078 23.540678 2000 17 -2566.5969 -2640.5435 475.40816 21.534312 23.607049 2100 18 -2566.1052 -2638.4679 476.80477 21.073068 23.66962 2200 19 -2565.5495 -2641.5032 478.14213 22.118844 23.729537 2300 20 -2565.1398 -2639.5956 479.53019 21.682594 23.791726 2400 20 -2564.732 -2637.9249 480.87877 21.314827 23.852145 2500 21 -2564.3944 -2638.6441 482.2304 21.622593 23.912701 2600 22 -2563.8222 -2641.7424 483.47432 22.691525 23.968431 2700 23 -2563.3329 -2639.2173 484.77559 22.098628 24.026731 2800 24 -2562.8806 -2636.6059 486.01573 21.469866 24.082292 2900 25 -2562.3465 -2638.8817 487.25366 22.288159 24.137755 3000 26 -2561.8757 -2635.0869 488.43148 21.320176 24.190523 3100 26 -2561.4471 -2635.1227 489.60154 21.455403 24.242945 3200 27 -2561.0263 -2636.215 490.82935 21.896066 24.297953 3300 28 -2560.5777 -2639.0266 491.97068 22.845446 24.349088 3400 29 -2560.0712 -2638.4176 493.06997 22.815602 24.398338 3500 30 -2559.6348 -2634.4135 494.16582 21.776629 24.447435 3600 31 -2559.1842 -2635.4811 495.30605 22.218778 24.49852 3700 32 -2558.7086 -2636.2754 496.34541 22.588602 24.545086 3800 33 -2558.2562 -2636.6903 497.40496 22.841163 24.592556 3900 33 -2557.9356 -2635.0878 498.49911 22.467843 24.641576 4000 34 -2557.6063 -2635.2544 499.51434 22.612267 24.687061 4100 35 -2557.2943 -2635.0249 500.49246 22.636293 24.730882 4200 36 -2556.9353 -2635.4961 501.50868 22.878043 24.776412 4300 37 -2556.6277 -2635.8313 502.53051 23.065232 24.822192 4400 38 -2556.3739 -2632.5904 503.57744 22.195375 24.869096 4500 39 -2556.0212 -2633.6191 504.49147 22.59766 24.910047 4600 39 -2555.6736 -2637.0356 505.44829 23.693808 24.952915 4700 40 -2555.3469 -2635.8282 506.40204 23.437311 24.995645 4800 41 -2555.0683 -2637.0806 507.39281 23.883194 25.040034 4900 42 -2554.6933 -2634.0013 508.23979 23.095678 25.07798 5000 43 -2554.4138 -2634.5914 509.20047 23.34888 25.121021 5100 44 -2554.0316 -2631.8029 510.10292 22.648143 25.161453 5200 44 -2553.7548 -2635.4247 511.03731 23.783481 25.203316 5300 45 -2553.3812 -2634.282 511.87478 23.559504 25.240836 5400 46 -2553.0678 -2632.9241 512.77374 23.255322 25.281111 5500 47 -2552.7082 -2634.3549 513.6816 23.776717 25.321786 5600 48 -2552.3171 -2634.1375 514.44071 23.827315 25.355796 5700 49 -2551.9607 -2631.5049 515.35773 23.164428 25.39688 5800 50 -2551.496 -2633.1155 516.19921 23.768789 25.43458 5900 50 -2551.2035 -2632.1116 517.07471 23.561628 25.473805 6000 51 -2550.7722 -2637.2148 517.87274 25.173338 25.509558 6100 52 -2550.3729 -2635.223 518.677 24.709601 25.545591 6200 53 -2550.0239 -2633.7077 519.50465 24.369948 25.582672 6300 54 -2549.7022 -2634.9153 520.32051 24.815296 25.619224 6400 55 -2549.2302 -2630.2767 521.18099 23.601923 25.657775 6500 56 -2548.7701 -2632.1853 521.991 24.291732 25.694065 6600 57 -2548.3382 -2629.8213 522.69988 23.729068 25.725825 6700 57 -2547.9544 -2634.3457 523.47285 25.158407 25.760456 6800 58 -2547.6099 -2632.3242 524.24129 24.670057 25.794884 6900 59 -2547.3857 -2630.1042 524.9806 24.088828 25.828006 7000 60 -2547.1211 -2631.9693 525.7776 24.70903 25.863714 7100 61 -2546.7539 -2631.6181 526.45984 24.713697 25.89428 7200 62 -2546.4777 -2629.7492 527.21059 24.249884 25.927915 7300 62 -2546.2406 -2629.7818 528.01912 24.32843 25.964139 7400 63 -2545.9694 -2632.4927 528.64586 25.196846 25.992218 7500 64 -2545.8619 -2630.0613 529.38653 24.520088 26.025402 7600 65 -2545.7138 -2632.8388 530.16874 25.372085 26.060447 7700 66 -2545.4529 -2628.921 530.86231 24.307131 26.09152 7800 67 -2545.166 -2629.3814 531.58154 24.524736 26.123743 7900 68 -2544.8001 -2625.4882 532.26268 23.497557 26.15426 8000 69 -2544.4118 -2628.3746 532.9236 24.451192 26.183871 8100 69 -2544.1166 -2629.2914 533.60356 24.804137 26.214334 8200 70 -2543.7942 -2627.1091 534.28788 24.262513 26.244994 8300 71 -2543.4804 -2630.0029 534.94382 25.196642 26.274381 8400 72 -2543.104 -2632.0263 535.55146 25.895456 26.301605 8500 73 -2542.7117 -2627.3589 536.21003 24.650511 26.33111 8600 74 -2542.3628 -2627.7464 536.92095 24.86496 26.362961 8700 74 -2542.0845 -2628.3592 537.58922 25.124445 26.392901 8800 75 -2541.7327 -2628.2907 538.11331 25.206956 26.416381 8900 76 -2541.5205 -2628.8127 538.78583 25.420763 26.446512 9000 77 -2541.4308 -2628.532 539.48656 25.36513 26.477906 9100 78 -2541.3427 -2624.8856 540.08761 24.328917 26.504834 9200 79 -2541.2405 -2626.8739 540.65481 24.937701 26.530246 9300 80 -2541.1638 -2628.2134 541.35281 25.350118 26.561518 9400 80 -2541.0394 -2629.2501 541.97029 25.688239 26.589183 9500 81 -2540.8064 -2629.0064 542.46763 25.685128 26.611465 9600 82 -2540.6384 -2628.7742 543.13578 25.666436 26.641399 9700 83 -2540.3957 -2628.1981 543.7668 25.56933 26.669671 9800 84 -2540.1324 -2627.8582 544.32985 25.547048 26.694896 9900 85 -2539.8497 -2629.5669 544.90695 26.12696 26.720752 10000 86 -2539.5955 -2628.0303 545.50615 25.753491 26.747597 Loop time of 85.5283 on 4 procs for 10000 steps with 1440 atoms Pair time (%) = 34.6834 (40.552) Neigh time (%) = 14.742 (17.2363) Comm time (%) = 5.12527 (5.99249) Outpt time (%) = 0.0699501 (0.0817859) Other time (%) = 30.9077 (36.1374) 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: 104778 ave 104928 max 104669 min Histogram: 1 1 0 0 0 1 0 0 0 1 FullNghs: 209556 ave 210121 max 208975 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 838224 Ave neighs/atom = 582.1 Neighbor list builds = 1000 Dangerous builds = 0