LAMMPS (9 Nov 2016) Processor partition = 3 # LJ particles variable lambda world 400 410 420 430 variable rep world 1 2 3 4 #variable walker world 1 2 3 4 variable T0 equal 300.0 variable press equal 0.0 units real atom_style full pair_style lj/cut 5.0 read_data "lj.data" orthogonal box = (1.06874 1.06874 1.06874) to (23.9313 23.9313 23.9313) 1 by 1 by 1 MPI processor grid reading atoms ... 500 atoms reading velocities ... 500 velocities 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors thermo 10 thermo_style custom step temp pe etotal press vol timestep 1.0 fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 fix fxnpt all npt temp 300 ${T0} 1000.0 iso ${press} ${press} 10000.0 fix fxnpt all npt temp 300 300 1000.0 iso ${press} ${press} 10000.0 fix fxnpt all npt temp 300 300 1000.0 iso 0 ${press} 10000.0 fix fxnpt all npt temp 300 300 1000.0 iso 0 0 10000.0 fix fxgREM all grem ${lambda} -.01 -30000 fxnpt fix fxgREM all grem 430 -.01 -30000 fxnpt thermo_modify press fxgREM_press grem 10000 1000 ${lambda} fxgREM fxnpt 10294 98392 grem 10000 1000 430 fxgREM fxnpt 10294 98392 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5 -> bins = 7 7 7 Memory usage per processor = 5.37943 Mbytes Step Temp PotEng TotEng Press Volume 0 305.69499 -3177.6423 -2722.9442 82.192012 11950.115 10 309.09239 -3180.765 -2721.0135 14.123149 11950.115 20 306.22627 -3180.4397 -2724.9513 72.972842 11950.116 30 297.5645 -3174.0196 -2731.415 274.86848 11950.119 40 285.72479 -3164.9229 -2739.929 543.83056 11950.129 50 275.01704 -3156.2084 -2747.1414 789.54221 11950.149 60 269.25794 -3151.3294 -2750.8286 927.05094 11950.186 70 269.20437 -3150.0957 -2749.6746 948.58284 11950.242 80 272.47054 -3153.231 -2747.9517 873.10809 11950.318 90 275.67098 -3156.0426 -2746.0029 794.18206 11950.412 100 276.48025 -3156.5429 -2745.2994 762.47574 11950.524 110 274.94766 -3154.7661 -2745.8023 782.79082 11950.651 120 272.42404 -3153.5077 -2748.2976 812.89769 11950.795 130 270.41852 -3152.1378 -2749.9107 844.59704 11950.956 140 269.90856 -3152.617 -2751.1485 844.71173 11951.135 150 271.0881 -3154.3124 -2751.0894 817.54382 11951.332 160 273.1008 -3155.622 -2749.4053 791.14157 11951.545 170 274.04857 -3155.6809 -2748.0544 793.75569 11951.776 180 272.42778 -3153.1488 -2747.9331 853.71127 11952.023 190 268.49694 -3148.2364 -2748.8676 964.00144 11952.289 200 264.18449 -3143.6767 -2750.7223 1072.9302 11952.575 210 261.56633 -3140.9963 -2751.9362 1139.237 11952.883 220 261.81391 -3142.9728 -2753.5445 1119.0684 11953.215 230 264.77735 -3144.8796 -2751.0434 1065.7559 11953.571 240 269.76901 -3148.9329 -2747.6719 964.96713 11953.949 250 275.56217 -3153.7539 -2743.8761 848.08668 11954.347 260 280.47241 -3158.3887 -2741.2073 748.08729 11954.763 270 282.8591 -3160.3418 -2739.6103 711.16615 11955.195 280 282.28694 -3159.5238 -2739.6433 744.19728 11955.642 290 279.35172 -3157.4688 -2741.9543 822.22771 11956.105 300 275.2133 -3154.0523 -2744.6934 929.21018 11956.585 310 271.23061 -3150.1043 -2746.6694 1035.2735 11957.085 320 268.68744 -3145.9939 -2746.3417 1117.7436 11957.606 330 268.32768 -3145.9956 -2746.8785 1117.1887 11958.151 340 270.4172 -3149.0055 -2746.7804 1042.2337 11958.719 350 274.76838 -3152.5049 -2743.8077 923.5507 11959.31 360 280.77939 -3157.195 -2739.5569 763.40549 11959.919 370 287.37988 -3162.4842 -2735.0284 584.86782 11960.545 380 293.29727 -3166.4323 -2730.1749 430.22316 11961.184 390 297.19019 -3168.7504 -2726.7025 324.02683 11961.831 400 297.87359 -3169.0211 -2725.9567 288.19178 11962.486 410 294.70501 -3164.3595 -2726.0081 362.58031 11963.147 420 287.95241 -3157.6189 -2729.3116 509.89271 11963.815 430 279.13243 -3150.4121 -2735.2237 691.49066 11964.495 440 270.86184 -3145.1006 -2742.2141 847.08217 11965.189 450 266.04173 -3142.5523 -2746.8354 931.37566 11965.901 460 266.04629 -3144.2604 -2748.5367 910.57407 11966.633 470 269.72087 -3147.32 -2746.1307 829.10226 11967.384 480 274.44789 -3151.4785 -2743.258 721.3377 11968.152 490 277.74363 -3152.1148 -2738.9922 669.54367 11968.936 500 278.35247 -3152.4356 -2738.4074 654.55531 11969.734 510 276.96763 -3150.4999 -2738.5316 691.41378 11970.546 520 275.78792 -3149.7765 -2739.5629 716.82523 11971.373 530 276.91281 -3149.1844 -2737.2976 718.55 11972.215 540 280.668 -3152.5357 -2735.0633 649.68091 11973.073 550 285.09899 -3155.2399 -2731.1767 580.47941 11973.944 560 287.52089 -3158.434 -2730.7685 523.45219 11974.827 570 287.07588 -3157.0912 -2730.0876 542.57531 11975.722 580 284.69558 -3153.8043 -2730.3412 601.1822 11976.629 590 282.00195 -3150.5294 -2731.0729 659.63138 11977.548 600 281.07995 -3150.2529 -2732.1677 665.6444 11978.482 610 282.37973 -3149.5165 -2729.498 656.17415 11979.429 620 283.70097 -3149.5842 -2727.6005 642.71272 11980.391 630 282.38557 -3148.3225 -2728.2953 676.45404 11981.367 640 277.75976 -3143.8874 -2730.7408 781.72009 11982.357 650 271.64673 -3138.6601 -2734.6062 908.96181 11983.363 660 267.14415 -3134.3307 -2736.974 1005.5708 11984.389 670 266.23184 -3132.6128 -2736.6131 1029.5903 11985.436 680 268.81829 -3136.5835 -2736.7367 948.57921 11986.505 690 273.2952 -3141.0057 -2734.4998 840.65282 11987.594 700 277.66587 -3144.4184 -2731.4115 744.75021 11988.701 710 280.69993 -3145.5689 -2728.049 690.0324 11989.823 720 282.18531 -3146.0014 -2726.2721 662.7098 11990.961 730 282.76029 -3147.9335 -2727.349 631.52125 11992.113 740 283.11936 -3147.3262 -2726.2076 632.33233 11993.278 750 283.31852 -3147.7716 -2726.3568 623.26899 11994.457 760 282.80101 -3148.0367 -2727.3916 620.96901 11995.649 770 281.26184 -3146.6951 -2728.3394 642.62312 11996.855 780 278.77087 -3145.382 -2730.7315 667.65709 11998.075 790 275.66545 -3142.788 -2732.7566 704.47025 11999.308 800 272.93259 -3140.8914 -2734.9248 721.52412 12000.557 810 271.63365 -3138.3015 -2734.267 722.39914 12001.822 820 272.50279 -3136.9181 -2731.5909 678.87045 12003.102 830 275.89257 -3140.703 -2730.3337 547.30242 12004.396 840 281.42813 -3144.7502 -2726.1472 390.01384 12005.703 850 287.75914 -3150.6095 -2722.5896 209.06252 12007.017 860 292.82179 -3155.579 -2720.0288 61.443026 12008.337 870 294.74776 -3156.4541 -2718.0391 7.0199256 12009.658 880 292.75065 -3153.7955 -2718.3511 49.310486 12010.98 890 287.62899 -3148.77 -2720.9437 166.65147 12012.304 900 281.27686 -3143.0337 -2724.6557 319.67969 12013.631 910 275.56304 -3138.2128 -2728.3336 467.56939 12014.965 920 271.64374 -3136.0235 -2731.9741 575.17057 12016.31 930 269.59646 -3135.7258 -2734.7215 643.71882 12017.667 940 268.71334 -3135.1824 -2735.4917 700.12319 12019.037 950 267.81288 -3133.5706 -2735.2193 761.53698 12020.423 960 266.22833 -3131.8069 -2735.8124 820.77182 12021.825 970 264.42666 -3128.2949 -2734.9803 888.58881 12023.245 980 263.46378 -3126.7697 -2734.8873 910.47875 12024.684 990 264.34687 -3127.6415 -2734.4455 871.98925 12026.142 1000 267.28348 -3128.5746 -2731.0106 798.08189 12027.619 1010 272.03784 -3134.5033 -2729.8677 642.02912 12029.113 1020 277.67984 -3137.0608 -2724.033 510.13524 12030.621 1030 282.59401 -3139.2922 -2718.9551 389.62703 12032.14 1040 285.41342 -3142.868 -2718.3372 275.75349 12033.668 1050 286.84884 -3144.6758 -2718.0099 196.08358 12035.202 1060 288.98244 -3145.9899 -2716.1504 116.76726 12036.74 1070 292.80394 -3149.9739 -2714.4502 -5.3217718 12038.281 1080 296.95292 -3153.1655 -2711.4705 -115.18623 12039.823 1090 298.82376 -3155.3215 -2710.8438 -183.70105 12041.362 1100 297.18593 -3153.487 -2711.4454 -163.19842 12042.898 1110 292.42178 -3147.8446 -2712.8893 -59.780248 12044.43 1120 286.08553 -3142.139 -2716.6085 65.514246 12045.962 1130 280.52623 -3137.3306 -2720.0691 172.67874 12047.495 1140 277.73872 -3133.9618 -2720.8465 230.65961 12049.032 1150 277.99499 -3133.1621 -2719.6656 221.78437 12050.573 1160 280.0384 -3134.4492 -2717.9133 163.589 12052.12 1170 282.60296 -3138.125 -2717.7745 68.200405 12053.67 1180 285.17331 -3139.7013 -2715.5276 -4.8319728 12055.222 1190 287.51997 -3141.7546 -2714.0904 -76.942952 12056.774 1200 289.24624 -3143.3135 -2713.0816 -129.88379 12058.325 1210 289.83557 -3141.8565 -2710.7481 -129.37396 12059.874 1220 289.00906 -3142.1681 -2712.2891 -123.99589 12061.42 1230 286.56249 -3138.9494 -2712.7094 -56.565579 12062.963 1240 282.9334 -3135.8443 -2715.0023 25.605057 12064.506 1250 279.09886 -3133.6359 -2718.4975 99.61017 12066.05 1260 276.31383 -3129.6429 -2718.647 179.7562 12067.595 1270 275.10585 -3128.2293 -2719.0302 212.12187 12069.145 1280 274.73769 -3127.359 -2718.7075 225.2942 12070.699 1290 273.96147 -3126.1634 -2718.6665 239.62171 12072.259 1300 272.45844 -3124.5205 -2719.2592 259.14549 12073.823 1310 271.32738 -3122.6507 -2719.0718 269.90933 12075.393 1320 272.25899 -3123.3532 -2718.3885 223.77029 12076.969 1330 276.22321 -3125.4254 -2714.5643 126.53203 12078.55 1340 282.58017 -3130.8534 -2710.5368 -33.833459 12080.134 1350 289.47856 -3136.1854 -2705.6079 -194.31863 12081.718 1360 294.4566 -3138.7934 -2700.8116 -293.487 12083.297 1370 295.26814 -3139.5148 -2700.3258 -314.97405 12084.871 1380 291.52549 -3135.5422 -2701.9201 -223.7257 12086.438 1390 284.98012 -3131.3082 -2707.4218 -89.156223 12088 1400 278.28636 -3124.9972 -2711.0673 75.177366 12089.561 1410 273.16753 -3121.6655 -2715.3495 188.71233 12091.124 1420 270.01345 -3118.7265 -2717.1019 270.00126 12092.691 1430 268.72484 -3117.935 -2718.2272 295.93553 12094.263 1440 269.59806 -3117.9534 -2716.9467 275.88504 12095.843 1450 272.93019 -3119.673 -2713.71 198.79021 12097.428 1460 277.91395 -3123.3645 -2709.9886 73.468454 12099.017 1470 282.89284 -3127.3124 -2706.5307 -58.934483 12100.608 1480 286.32934 -3129.7576 -2703.8644 -158.42359 12102.199 1490 287.9181 -3129.6719 -2701.4156 -206.54417 12103.786 1500 288.63425 -3131.2538 -2701.9322 -257.30689 12105.369 1510 289.45711 -3133.0591 -2702.5136 -303.0454 12106.946 1520 289.94138 -3132.2234 -2700.9576 -308.78414 12108.517 1530 289.12825 -3130.2183 -2700.1619 -283.7599 12110.081 1540 287.08027 -3128.6777 -2701.6676 -248.60008 12111.64 1550 284.51661 -3127.7804 -2704.5835 -216.26753 12113.194 1560 281.85312 -3125.0996 -2705.8645 -168.23158 12114.743 1570 279.27268 -3121.8295 -2706.4325 -122.30417 12116.288 1580 277.67586 -3121.5809 -2708.5591 -127.30609 12117.831 1590 278.11828 -3120.3332 -2706.6533 -147.21856 12119.371 1600 280.2392 -3122.9249 -2706.0904 -228.98284 12120.908 1610 282.65347 -3123.7751 -2703.3495 -294.77147 12122.44 1620 283.99264 -3125.6068 -2703.1892 -360.39808 12123.966 1630 284.30169 -3123.7175 -2700.8403 -375.01828 12125.485 1640 285.22301 -3123.6348 -2699.3872 -413.68429 12126.995 1650 286.92932 -3125.3624 -2698.5768 -478.48694 12128.496 1660 288.20278 -3126.4757 -2697.7959 -531.82203 12129.988 1670 288.84863 -3126.564 -2696.9236 -565.81375 12131.467 1680 289.00916 -3127.7119 -2697.8327 -604.62007 12132.935 1690 288.64674 -3127.3898 -2698.0497 -617.45622 12134.39 1700 287.44975 -3126.5358 -2698.976 -610.30044 12135.831 1710 285.19035 -3123.6496 -2699.4506 -563.75141 12137.26 1720 281.87308 -3122.4191 -2703.1542 -519.50196 12138.676 1730 278.50899 -3119.1818 -2704.9208 -450.77286 12140.081 1740 276.84164 -3117.6925 -2705.9115 -419.18074 12141.476 1750 277.53195 -3120.4569 -2707.6492 -462.02561 12142.863 1760 279.79236 -3123.9475 -2707.7775 -535.15214 12144.239 1770 282.69984 -3125.3203 -2704.8257 -598.76737 12145.603 1780 285.61996 -3126.4376 -2701.5995 -663.61061 12146.955 1790 287.56224 -3127.4277 -2699.7006 -717.95466 12148.292 1800 287.67537 -3127.4809 -2699.5856 -741.68536 12149.614 1810 285.57789 -3124.5827 -2699.8073 -707.80287 12150.92 1820 281.73405 -3121.6088 -2702.5507 -653.58112 12152.21 1830 277.70147 -3119.6701 -2706.6102 -607.60183 12153.487 1840 275.12996 -3117.5844 -2708.3494 -573.99589 12154.75 1850 274.82579 -3116.2609 -2707.4783 -568.60899 12156 1860 276.13174 -3115.8258 -2705.1007 -584.19138 12157.239 1870 277.39335 -3116.1441 -2703.5425 -601.7978 12158.464 1880 277.13386 -3115.1105 -2702.8949 -584.99036 12159.676 1890 275.51903 -3112.336 -2702.5224 -533.22732 12160.876 1900 274.30465 -3111.9865 -2703.9791 -512.71686 12162.064 1910 274.97169 -3111.9566 -2702.9571 -517.76 12163.241 1920 277.03355 -3114.222 -2702.1556 -566.83394 12164.407 1930 279.01209 -3116.8104 -2701.8011 -624.89993 12165.56 1940 280.3409 -3117.2978 -2700.312 -658.24854 12166.7 1950 281.87144 -3117.5527 -2698.2902 -693.57034 12167.826 1960 284.812 -3117.7449 -2694.1086 -740.92238 12168.936 1970 288.93385 -3121.5095 -2691.7423 -834.22863 12170.031 1980 292.64993 -3123.5005 -2688.2059 -898.94814 12171.107 1990 294.51964 -3123.7484 -2685.6728 -920.39983 12172.164 2000 293.68714 -3123.2848 -2686.4474 -902.63075 12173.201 2010 290.29236 -3118.9333 -2687.1454 -813.44847 12174.219 2020 285.27828 -3115.1342 -2690.8043 -713.58824 12175.218 2030 280.05807 -3110.3885 -2693.8234 -605.65914 12176.203 2040 276.01115 -3107.8995 -2697.3539 -540.75387 12177.174 2050 273.85696 -3107.4489 -2700.1074 -525.38962 12178.133 2060 273.58214 -3106.13 -2699.1973 -526.93207 12179.081 2070 274.52537 -3106.8359 -2698.5002 -567.53334 12180.017 2080 275.8888 -3108.7936 -2698.4299 -627.05262 12180.941 2090 277.14529 -3107.7671 -2695.5345 -651.79279 12181.851 2100 278.43189 -3108.604 -2694.4577 -693.84898 12182.747 2110 280.12185 -3109.892 -2693.232 -742.79943 12183.628 2120 282.63335 -3111.5719 -2691.1762 -800.81597 12184.493 2130 285.5204 -3111.9694 -2687.2795 -845.69801 12185.341 2140 288.00411 -3113.7496 -2685.3653 -898.15398 12186.17 2150 289.77874 -3116.0125 -2684.9886 -945.12377 12186.979 2160 291.11303 -3117.6601 -2684.6515 -975.10711 12187.768 2170 291.97058 -3119.1928 -2684.9087 -991.2467 12188.536 2180 291.57725 -3119.0696 -2685.3706 -969.77521 12189.282 2190 289.09914 -3116.4919 -2686.4789 -895.11932 12190.008 2200 284.64695 -3113.1298 -2689.739 -787.88416 12190.713 2210 279.34128 -3109.8796 -2694.3806 -672.53722 12191.402 2220 274.58254 -3106.936 -2698.5152 -568.52582 12192.076 2230 271.11743 -3104.6344 -2701.3678 -490.41256 12192.737 2240 269.02276 -3102.3796 -2702.2287 -433.58155 12193.387 2250 267.94982 -3100.2788 -2701.7237 -396.34842 12194.029 2260 267.75562 -3099.537 -2701.2708 -388.62396 12194.661 2270 268.4723 -3099.6482 -2700.3161 -402.44586 12195.285 2280 269.95423 -3101.9467 -2700.4102 -449.66585 12195.9 2290 272.00914 -3103.7754 -2699.1825 -499.53941 12196.506 2300 274.53245 -3105.9743 -2697.6281 -562.27777 12197.1 2310 277.51395 -3108.1403 -2695.3593 -635.34256 12197.682 2320 280.99007 -3108.7249 -2690.7734 -704.06604 12198.251 2330 285.04847 -3111.3486 -2687.3606 -807.49075 12198.804 2340 289.48471 -3113.8762 -2683.2897 -918.06887 12199.339 2350 293.98792 -3115.7969 -2678.5122 -1022.1687 12199.855 2360 297.92236 -3118.1795 -2675.0425 -1118.7942 12200.348 2370 300.2419 -3120.7184 -2674.1313 -1187.3282 12200.817 2380 299.81165 -3116.9852 -2671.0381 -1143.9835 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7980 291.18109 -3118.0362 -2684.9264 653.47425 12070.488 7990 295.5359 -3121.4815 -2681.8943 550.67149 12069.41 8000 300.06143 -3125.5909 -2679.2723 440.7102 12068.344 8010 303.15797 -3126.189 -2675.2645 388.27144 12067.287 8020 304.0762 -3127.2819 -2674.9916 359.34621 12066.238 8030 303.0859 -3126.1925 -2675.3752 380.29032 12065.198 8040 301.07869 -3124.8147 -2676.983 423.87372 12064.165 8050 298.45114 -3121.3601 -2677.4367 504.66423 12063.142 8060 295.69029 -3118.1928 -2678.3759 588.80036 12062.129 8070 293.58681 -3115.5498 -2678.8617 661.4658 12061.129 8080 292.64133 -3115.6718 -2680.39 692.08269 12060.143 8090 292.30818 -3116.2819 -2681.4957 710.97103 12059.172 8100 291.68853 -3115.8697 -2682.0051 744.11388 12058.216 8110 290.49728 -3115.6576 -2683.5649 782.52163 12057.276 8120 288.80981 -3115.573 -2685.9903 827.36971 12056.352 8130 286.53701 -3113.4385 -2687.2364 902.53204 12055.446 8140 283.79583 -3110.2691 -2688.1443 991.13398 12054.559 8150 281.78762 -3108.8669 -2689.7291 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298.72906 -3118.5458 -2674.209 1087.0445 12033.87 8520 292.69076 -3112.8438 -2677.4885 1238.5636 12033.618 8530 291.8778 -3112.2367 -2678.0905 1261.6198 12033.393 8540 295.19539 -3113.8755 -2674.7948 1199.6013 12033.194 8550 300.42225 -3119.4053 -2672.5499 1064.6319 12033.021 8560 304.81817 -3123.2226 -2669.8287 953.31617 12032.87 8570 306.79763 -3125.7617 -2669.4235 885.22159 12032.74 8580 306.33283 -3125.4267 -2669.7798 885.37939 12032.628 8590 304.08426 -3125.1091 -2672.8068 917.93978 12032.536 8600 300.66817 -3123.7289 -2676.5078 986.7149 12032.463 8610 296.63098 -3120.409 -2679.1929 1089.3672 12032.411 8620 293.17791 -3115.8438 -2679.7639 1198.5336 12032.383 8630 291.45609 -3112.9263 -2679.4074 1263.5511 12032.38 8640 292.0546 -3111.334 -2676.9249 1276.5395 12032.403 8650 295.29219 -3113.2928 -2674.068 1210.1873 12032.454 8660 300.54259 -3118.8329 -2671.7986 1074.3755 12032.53 8670 306.10053 -3123.5643 -2668.2629 940.05852 12032.629 8680 310.06763 -3126.6306 -2665.4285 841.74616 12032.749 8690 311.64935 -3127.6579 -2664.1031 795.14071 12032.886 8700 311.60618 -3126.5931 -2663.1025 795.0568 12033.041 8710 311.02645 -3126.0242 -2663.3959 800.51939 12033.212 8720 310.90095 -3126.3456 -2663.904 795.36369 12033.401 8730 312.02007 -3127.5315 -2663.4253 771.6531 12033.606 8740 314.07026 -3128.4108 -2661.2551 746.95141 12033.828 8750 314.77539 -3127.69 -2659.4854 758.43681 12034.067 8760 311.88008 -3124.3552 -2660.4572 839.22394 12034.321 8770 305.84611 -3119.8256 -2664.9027 967.69532 12034.594 8780 299.38588 -3115.0916 -2669.7777 1100.9725 12034.887 8790 295.38097 -3112.7208 -2673.364 1174.0352 12035.203 8800 295.56303 -3112.6411 -2673.0135 1165.6438 12035.545 8810 299.75651 -3115.2403 -2669.3752 1073.1189 12035.911 8820 306.32047 -3119.9945 -2664.366 924.99129 12036.3 8830 312.83335 -3125.6273 -2660.3114 765.60421 12036.709 8840 317.44957 -3130.007 -2657.8248 641.44931 12037.134 8850 319.65762 -3131.2774 -2655.8109 583.10443 12037.574 8860 319.63566 -3132.3465 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304.56434 -3119.1688 -2666.1524 908.82339 12048.836 9050 310.23549 -3123.897 -2662.4453 789.82952 12049.613 9060 314.42228 -3126.2547 -2658.5754 716.17966 12050.406 9070 315.58894 -3126.8551 -2657.4405 698.55756 12051.216 9080 313.89464 -3124.3798 -2657.4853 751.85691 12052.041 9090 310.9028 -3120.2151 -2657.7708 846.37373 12052.882 9100 307.66193 -3116.2503 -2658.6265 948.73344 12053.741 9110 303.85399 -3114.7297 -2662.7699 1035.0972 12054.621 9120 298.44583 -3112.3296 -2668.4141 1146.7876 12055.524 9130 291.4417 -3106.9463 -2673.4489 1301.6904 12056.451 9140 284.62907 -3103.6937 -2680.3295 1420.1 12057.406 9150 280.80748 -3101.2527 -2683.5729 1485.6252 12058.392 9160 281.12604 -3102.2467 -2684.0931 1457.0018 12059.41 9170 284.08997 -3104.0361 -2681.4738 1378.7957 12060.459 9180 287.52471 -3106.0614 -2678.3902 1281.5282 12061.538 9190 290.74191 -3106.7258 -2674.2692 1193.9882 12062.645 9200 294.02124 -3107.5664 -2670.2321 1102.0607 12063.778 9210 296.96946 -3109.721 -2668.0014 1000.5223 12064.935 9220 298.62847 -3109.2657 -2665.0785 941.57982 12066.113 9230 298.51564 -3108.9674 -2664.948 901.56761 12067.313 9240 296.71443 -3108.6342 -2667.294 881.41259 12068.532 9250 294.4428 -3106.4829 -2668.5215 885.8072 12069.77 9260 293.76326 -3104.8128 -2667.8623 867.31103 12071.028 9270 296.05954 -3109.3329 -2668.9668 751.12528 12072.305 9280 301.24238 -3114.311 -2666.2358 602.43699 12073.598 9290 308.3735 -3119.6613 -2660.9791 435.89206 12074.904 9300 315.57347 -3123.7485 -2654.3569 291.84247 12076.22 9310 320.76698 -3127.9355 -2650.8189 179.11297 12077.543 9320 322.70952 -3131.2348 -2651.2288 119.35996 12078.871 9330 321.70512 -3129.6827 -2651.1707 149.00302 12080.202 9340 319.21967 -3128.1317 -2653.3166 194.47703 12081.537 9350 317.12754 -3126.9018 -2655.1986 229.67289 12082.876 9360 316.38766 -3126.3618 -2655.7592 240.61069 12084.221 9370 316.37127 -3123.9067 -2653.3284 262.10995 12085.571 9380 315.97175 -3122.07 -2652.0859 278.74028 12086.928 9390 314.69135 -3121.1084 -2653.0288 293.55795 12088.291 9400 312.74066 -3120.795 -2655.617 306.13509 12089.661 9410 310.60404 -3119.8125 -2657.8125 326.08953 12091.038 9420 308.44208 -3116.4453 -2657.6611 371.78704 12092.423 9430 305.95688 -3114.9251 -2659.8375 400.39594 12093.816 9440 303.29147 -3114.0507 -2662.9276 424.05927 12095.218 9450 301.5182 -3112.9717 -2664.4863 440.82856 12096.63 9460 301.7596 -3113.3688 -2664.5243 422.27292 12098.052 9470 303.35797 -3113.6707 -2662.4487 390.8908 12099.484 9480 304.68446 -3112.8313 -2659.6363 373.94695 12100.924 9490 304.7541 -3111.9094 -2658.6108 369.98457 12102.373 9500 303.31775 -3111.6259 -2660.4638 373.22148 12103.831 9510 300.60041 -3111.1082 -2663.9879 389.74984 12105.298 9520 297.76253 -3108.5209 -2665.6217 425.93662 12106.773 9530 296.65505 -3107.7142 -2666.4623 420.52081 12108.258 9540 298.20519 -3108.8965 -2665.3389 360.8735 12109.753 9550 302.26125 -3112.735 -2663.1442 244.08195 12111.256 9560 307.69442 -3117.9341 -2660.262 99.994737 12112.764 9570 312.74317 -3122.8228 -2657.641 -27.816835 12114.276 9580 315.20355 -3124.0649 -2655.2236 -75.911865 12115.788 9590 313.68902 -3121.8645 -2655.2759 -33.727977 12117.298 9600 308.9453 -3115.7746 -2656.2419 93.512119 12118.809 9610 302.73028 -3109.4395 -2659.1512 240.60465 12120.322 9620 296.76357 -3104.0972 -2662.6839 368.20401 12121.841 9630 292.42974 -3101.1115 -2666.1444 440.77538 12123.368 9640 290.73046 -3101.0212 -2668.5816 438.18529 12124.906 9650 292.40677 -3103.2297 -2668.2968 360.59489 12126.453 9660 297.26387 -3105.0823 -2662.9249 243.81353 12128.008 9670 303.71405 -3110.8304 -2659.0788 65.909357 12129.57 9680 309.06407 -3114.5155 -2654.8061 -72.966884 12131.133 9690 310.93007 -3114.8835 -2652.3986 -132.28866 12132.695 9700 309.29983 -3113.643 -2653.583 -130.8982 12134.256 9710 306.71141 -3110.3234 -2654.1134 -90.684412 12135.814 9720 306.09123 -3109.5013 -2654.2138 -92.011293 12137.371 9730 308.05692 -3110.485 -2652.2737 -133.56728 12138.926 9740 310.42199 -3112.8368 -2651.1077 -188.72557 12140.479 9750 310.62905 -3114.3881 -2652.351 -208.02299 12142.028 9760 307.92682 -3112.8258 -2654.8079 -158.09373 12143.574 9770 303.21338 -3109.5276 -2658.5207 -64.565218 12145.116 9780 298.12337 -3104.7518 -2661.3159 52.422686 12146.658 9790 293.80036 -3103.8767 -2666.8709 118.3851 12148.202 9800 291.10151 -3102.4602 -2669.4688 170.11502 12149.749 9810 290.45043 -3100.3135 -2668.2905 203.79294 12151.3 9820 291.74467 -3100.8977 -2666.9496 183.65751 12152.855 9830 293.93811 -3102.4635 -2665.2529 139.13167 12154.416 9840 295.26212 -3102.6721 -2663.4921 112.91465 12155.979 9850 294.6282 -3099.4774 -2661.2403 137.13102 12157.546 9860 292.76194 -3098.4543 -2662.9931 142.19331 12159.117 9870 291.66905 -3097.2571 -2663.4215 133.59257 12160.691 9880 293.12101 -3098.089 -2662.0938 72.729095 12162.268 9890 296.8513 -3103.3679 -2661.8241 -58.820333 12163.847 9900 300.4474 -3105.6417 -2658.7489 -150.43916 12165.426 9910 301.45509 -3105.8448 -2657.4532 -185.0669 12167.002 9920 299.50819 -3103.1627 -2657.667 -151.60129 12168.575 9930 296.78904 -3099.9968 -2658.5456 -101.65231 12170.145 9940 296.32442 -3099.55 -2658.7899 -104.33901 12171.713 9950 299.24472 -3103.9114 -2658.8076 -197.39828 12173.279 9960 304.41543 -3108.4892 -2655.6943 -322.99741 12174.842 9970 310.2243 -3112.6516 -2651.2165 -456.5508 12176.398 9980 315.32365 -3116.6383 -2647.6183 -581.88834 12177.944 9990 318.62429 -3116.9494 -2643.0199 -645.86627 12179.479 10000 319.22187 -3118.2624 -2643.444 -686.57936 12180.999 Loop time of 3.10372 on 1 procs for 10000 steps with 500 atoms Performance: 278.376 ns/day, 0.086 hours/ns, 3221.944 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5227 | 2.5227 | 2.5227 | 0.0 | 81.28 Bond | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.03 Neigh | 0.051863 | 0.051863 | 0.051863 | 0.0 | 1.67 Comm | 0.088002 | 0.088002 | 0.088002 | 0.0 | 2.84 Output | 0.0090964 | 0.0090964 | 0.0090964 | 0.0 | 0.29 Modify | 0.34642 | 0.34642 | 0.34642 | 0.0 | 11.16 Other | | 0.08477 | | | 2.73 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1579 ave 1579 max 1579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 29.214 Ave special neighs/atom = 0 Neighbor list builds = 55 Dangerous builds = 0 #write_data lj-out.data Total wall time: 0:00:03