diff --git a/examples/USER/misc/grem/lj-temper/in.gREM-temper b/examples/USER/misc/grem/lj-temper/in.gREM-temper index 3d614f8b50..9e1e2f4872 100644 --- a/examples/USER/misc/grem/lj-temper/in.gREM-temper +++ b/examples/USER/misc/grem/lj-temper/in.gREM-temper @@ -1,7 +1,7 @@ # LJ particles -variable lambda world 400 410 420 430 -variable rep world 1 2 3 4 -#variable walker world 1 2 3 4 +variable lambda world 400 405 410 415 +variable rep world 0 1 2 3 +#variable walker world 1 0 2 3 variable T0 equal 300.0 variable press equal 0.0 @@ -21,6 +21,6 @@ fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 1000 fix fxgREM all grem ${lambda} -.01 -30000 fxnpt thermo_modify press fxgREM_press -grem 10000 1000 ${lambda} fxgREM fxnpt 10294 98392 +grem 5000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} #write_data lj-out.data diff --git a/examples/USER/misc/grem/lj-temper/log.lammps.0 b/examples/USER/misc/grem/lj-temper/log.lammps.0 index d007cea129..92b901cab0 100644 --- a/examples/USER/misc/grem/lj-temper/log.lammps.0 +++ b/examples/USER/misc/grem/lj-temper/log.lammps.0 @@ -1,9 +1,9 @@ LAMMPS (9 Nov 2016) Processor partition = 0 # LJ particles -variable lambda world 400 410 420 430 -variable rep world 1 2 3 4 -#variable walker world 1 2 3 4 +variable lambda world 400 405 410 415 +variable rep world 0 1 2 3 +#variable walker world 1 0 2 3 variable T0 equal 300.0 variable press equal 0.0 @@ -38,8 +38,8 @@ fix fxgREM all grem ${lambda} -.01 -30000 fxnpt fix fxgREM all grem 400 -.01 -30000 fxnpt thermo_modify press fxgREM_press -grem 10000 1000 ${lambda} fxgREM fxnpt 10294 98392 -grem 10000 1000 400 fxgREM fxnpt 10294 98392 +grem 5000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} +grem 5000 100 400 fxgREM fxnpt 10294 98392 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 10 steps, check yes @@ -90,994 +90,494 @@ Step Temp PotEng TotEng Press Volume 380 314.37275 -3181.484 -2713.8784 -169.00448 11950.104 390 303.54884 -3174.1675 -2722.6616 12.923999 11950.119 400 293.40432 -3167.0348 -2730.6181 187.6624 11950.135 - 410 288.46351 -3165.273 -2736.2054 252.20051 11950.154 - 420 290.31387 -3168.604 -2736.7841 193.73816 11950.178 - 430 296.35519 -3173.09 -2732.2841 81.521847 11950.207 - 440 301.92973 -3175.4344 -2726.3368 -1.8329439 11950.237 - 450 303.76205 -3176.777 -2724.9539 -35.002096 11950.267 - 460 301.71619 -3174.2731 -2725.4932 14.977875 11950.296 - 470 298.92404 -3172.9921 -2728.3652 64.224747 11950.326 - 480 298.80164 -3172.5329 -2728.0881 82.781347 11950.358 - 490 302.71589 -3175.3703 -2725.1034 27.223049 11950.39 - 500 309.10665 -3179.3013 -2719.5285 -65.460658 11950.424 - 510 314.36408 -3183.2854 -2715.6927 -151.19245 11950.456 - 520 315.71154 -3183.5328 -2713.9358 -163.19151 11950.485 - 530 313.31886 -3182.2521 -2716.214 -125.5741 11950.511 - 540 309.81847 -3178.9358 -2718.1043 -55.55841 11950.534 - 550 308.29687 -3177.837 -2719.2688 -24.39371 11950.556 - 560 308.75927 -3176.3265 -2717.0705 0.93689833 11950.578 - 570 307.52811 -3175.8145 -2718.3897 35.502429 11950.6 - 580 301.75074 -3173.1208 -2724.2894 136.29625 11950.622 - 590 292.37743 -3165.5806 -2730.6913 319.75957 11950.648 - 600 283.57627 -3159.8617 -2738.0635 471.28045 11950.68 - 610 279.85172 -3157.4557 -2741.1975 530.72699 11950.722 - 620 283.40879 -3160.5911 -2739.042 455.28104 11950.775 - 630 292.53718 -3166.3125 -2731.1856 296.63465 11950.838 - 640 302.81112 -3173.3096 -2722.901 113.80844 11950.907 - 650 309.83321 -3179.3684 -2718.515 -26.499431 11950.978 - 660 312.1283 -3182.7335 -2718.4663 -89.363745 11951.049 - 670 311.16363 -3181.867 -2719.0347 -69.370989 11951.118 - 680 308.51041 -3180.6869 -2721.801 -25.972987 11951.186 - 690 304.64393 -3176.8751 -2723.7403 56.592367 11951.254 - 700 300.24456 -3175.4797 -2728.8887 112.34442 11951.323 - 710 296.35785 -3172.9705 -2732.1607 168.18009 11951.394 - 720 293.78145 -3172.1065 -2735.1289 182.81082 11951.468 - 730 293.25707 -3170.8715 -2734.6738 171.04236 11951.547 - 740 295.33219 -3172.9109 -2733.6266 91.351362 11951.629 - 750 299.69136 -3175.2574 -2729.4892 -16.266404 11951.713 - 760 305.2281 -3177.9836 -2723.9799 -137.30615 11951.796 - 770 310.59309 -3182.7053 -2720.7216 -272.72961 11951.877 - 780 314.65573 -3183.4212 -2715.3947 -341.231 11951.952 - 790 316.48606 -3185.44 -2714.691 -388.53602 11952.02 - 800 315.15897 -3186.846 -2718.0709 -384.28316 11952.08 - 810 310.43559 -3183.6648 -2721.9154 -282.61999 11952.133 - 820 303.22265 -3178.464 -2727.4433 -121.47565 11952.179 - 830 295.36843 -3175.4771 -2736.1389 33.066504 11952.223 - 840 288.69698 -3169.5813 -2740.1664 216.10697 11952.268 - 850 283.82649 -3165.7822 -2743.6118 359.56896 11952.317 - 860 280.04102 -3162.8228 -2746.283 475.61942 11952.374 - 870 277.10059 -3159.6212 -2747.4551 572.5432 11952.441 - 880 275.76549 -3158.2545 -2748.0743 616.43304 11952.52 - 890 276.82327 -3158.9703 -2747.2166 596.08147 11952.612 - 900 280.72135 -3162.0637 -2744.5119 506.33695 11952.716 - 910 287.1035 -3167.4388 -2740.3941 356.68688 11952.831 - 920 294.28041 -3171.6218 -2733.902 206.06394 11952.953 - 930 300.36009 -3173.9046 -2727.1418 88.047911 11953.08 - 940 303.86761 -3175.5599 -2723.5798 7.6846808 11953.209 - 950 304.42957 -3176.0831 -2723.2672 -25.15496 11953.339 - 960 303.13982 -3176.0534 -2725.1559 -28.715178 11953.467 - 970 302.30166 -3176.9758 -2727.325 -43.264668 11953.596 - 980 303.93331 -3178.9891 -2726.9114 -88.434034 11953.723 - 990 307.36223 -3180.7316 -2723.5535 -145.46208 11953.849 - 1000 310.09574 -3181.101 -2719.8571 -180.39125 11953.972 - 1010 310.235 -3181.4868 -2720.0358 -191.90411 11954.091 - 1020 308.19801 -3179.7928 -2721.3716 -159.20904 11954.207 - 1030 305.54392 -3179.0117 -2724.5383 -129.70776 11954.319 - 1040 303.55533 -3177.7487 -2726.2332 -101.16033 11954.428 - 1050 302.97012 -3177.4031 -2726.758 -98.393131 11954.536 - 1060 303.42471 -3177.9978 -2726.6766 -120.57409 11954.641 - 1070 303.87651 -3178.5943 -2726.601 -148.24951 11954.744 - 1080 304.42623 -3178.8603 -2726.0493 -175.2792 11954.844 - 1090 305.40115 -3179.9333 -2725.6723 -212.59449 11954.941 - 1100 306.17511 -3179.9535 -2724.5412 -233.07 11955.033 - 1110 306.22139 -3180.6845 -2725.2034 -250.8617 11955.12 - 1120 305.78058 -3180.8355 -2726.01 -251.9505 11955.202 - 1130 304.86475 -3179.4899 -2726.0267 -226.67045 11955.279 - 1140 303.31666 -3177.3407 -2726.1802 -182.01795 11955.351 - 1150 301.33654 -3175.4385 -2727.2233 -132.87524 11955.42 - 1160 299.16563 -3172.3592 -2727.373 -67.361492 11955.486 - 1170 297.09051 -3172.761 -2730.8613 -40.893524 11955.551 - 1180 295.95023 -3170.8791 -2730.6756 0.76662937 11955.614 - 1190 296.88586 -3171.5389 -2729.9437 -6.3458493 11955.678 - 1200 299.75641 -3172.4112 -2726.5463 -35.65643 11955.742 - 1210 302.86154 -3174.2268 -2723.7432 -78.962518 11955.805 - 1220 304.07719 -3176.5166 -2724.2248 -110.61585 11955.866 - 1230 302.16824 -3174.6626 -2725.2102 -67.60929 11955.926 - 1240 297.55291 -3171.9636 -2729.3762 10.691533 11955.984 - 1250 291.94047 -3169.6672 -2735.4279 95.146558 11956.042 - 1260 286.95926 -3167.1232 -2740.2931 177.62365 11956.103 - 1270 283.10733 -3164.2658 -2743.1651 249.98609 11956.167 - 1280 280.89114 -3163.6587 -2745.8544 274.94804 11956.237 - 1290 281.71881 -3164.7725 -2745.7371 242.59041 11956.312 - 1300 287.22269 -3170.9111 -2743.6891 103.63222 11956.392 - 1310 297.0102 -3177.4841 -2735.7039 -84.194729 11956.475 - 1320 307.82776 -3182.7641 -2724.8936 -267.23443 11956.556 - 1330 315.24856 -3186.4834 -2717.5751 -397.54845 11956.631 - 1340 316.71829 -3187.894 -2716.7996 -440.53544 11956.698 - 1350 312.6517 -3185.8174 -2720.7717 -383.17636 11956.756 - 1360 305.10529 -3179.2337 -2725.4127 -235.08904 11956.806 - 1370 297.49121 -3173.1349 -2730.6393 -90.197964 11956.852 - 1380 293.59852 -3172.4913 -2735.7858 -44.805673 11956.895 - 1390 294.92757 -3172.63 -2733.9476 -63.231926 11956.937 - 1400 299.43586 -3173.6647 -2728.2765 -126.91432 11956.978 - 1410 303.43092 -3177.7856 -2726.4551 -220.12437 11957.016 - 1420 303.756 -3179.1149 -2727.3009 -245.35037 11957.05 - 1430 300.01509 -3175.8142 -2729.5645 -176.03009 11957.078 - 1440 294.37783 -3172.9857 -2735.1209 -89.60781 11957.103 - 1450 289.90685 -3168.6833 -2737.4688 3.9026843 11957.127 - 1460 289.06387 -3168.8573 -2738.8967 13.153725 11957.15 - 1470 292.53617 -3172.3725 -2737.2471 -55.096619 11957.174 - 1480 298.44193 -3176.9565 -2733.0467 -159.37163 11957.196 - 1490 304.26808 -3180.4384 -2727.8627 -251.6623 11957.216 - 1500 308.46869 -3182.9932 -2724.1694 -319.10546 11957.23 - 1510 310.88045 -3184.2501 -2721.839 -354.72047 11957.238 - 1520 311.98627 -3185.1848 -2721.1288 -374.13811 11957.238 - 1530 312.29439 -3185.8625 -2721.3483 -382.98305 11957.23 - 1540 311.73245 -3188.0771 -2724.3987 -400.56415 11957.215 - 1550 309.602 -3186.1128 -2725.6033 -354.80462 11957.191 - 1560 304.72457 -3182.7519 -2729.4972 -265.31354 11957.16 - 1570 297.51581 -3178.9208 -2736.3886 -147.25636 11957.123 - 1580 290.61089 -3174.2345 -2741.9729 -20.375298 11957.084 - 1590 285.68563 -3171.7637 -2746.828 62.004097 11957.043 - 1600 283.1016 -3169.241 -2748.1488 116.83347 11957.005 - 1610 283.31839 -3169.5986 -2748.184 104.61606 11956.968 - 1620 286.87277 -3171.7422 -2745.0407 33.084549 11956.934 - 1630 293.62805 -3177.2961 -2740.5466 -110.37635 11956.9 - 1640 301.90519 -3181.7447 -2732.6837 -256.29026 11956.864 - 1650 308.73106 -3186.0374 -2726.8234 -381.47702 11956.822 - 1660 310.87442 -3186.0903 -2723.6881 -409.28329 11956.773 - 1670 307.52768 -3182.8195 -2725.3954 -341.36015 11956.716 - 1680 300.62507 -3177.0949 -2729.9379 -205.94279 11956.652 - 1690 293.1845 -3171.4143 -2735.3246 -60.953819 11956.583 - 1700 287.83634 -3169.4681 -2741.3334 25.781605 11956.513 - 1710 285.91002 -3168.9694 -2743.6999 65.096471 11956.443 - 1720 286.69755 -3168.3977 -2741.9568 77.365974 11956.375 - 1730 288.64176 -3170.16 -2740.8273 50.041914 11956.308 - 1740 290.84317 -3170.5135 -2737.9063 35.012664 11956.243 - 1750 292.51315 -3172.1 -2737.0089 10.409708 11956.178 - 1760 293.01272 -3172.7924 -2736.9581 4.0969725 11956.113 - 1770 293.05051 -3172.6556 -2736.7651 7.379416 11956.049 - 1780 293.94346 -3172.8156 -2735.597 -4.5446589 11955.985 - 1790 296.15824 -3175.2895 -2734.7765 -58.878082 11955.92 - 1800 299.43884 -3177.671 -2732.2784 -124.97055 11955.855 - 1810 302.93828 -3180.2012 -2729.6035 -194.89401 11955.787 - 1820 305.35731 -3183.3411 -2729.1453 -259.05284 11955.715 - 1830 305.66827 -3182.6095 -2727.9511 -257.63931 11955.638 - 1840 304.30538 -3181.9698 -2729.3386 -237.43625 11955.555 - 1850 302.16183 -3181.2153 -2731.7725 -206.04429 11955.467 - 1860 299.64505 -3179.033 -2733.3337 -156.6912 11955.376 - 1870 297.16989 -3177.4083 -2735.3906 -117.8597 11955.281 - 1880 295.24618 -3177.7205 -2738.5642 -112.21945 11955.183 - 1890 294.39905 -3176.6339 -2738.7377 -109.48343 11955.083 - 1900 295.20565 -3178.2066 -2739.1106 -156.94456 11954.981 - 1910 297.22174 -3179.5193 -2737.4245 -214.06365 11954.876 - 1920 298.6524 -3179.139 -2734.9161 -245.10666 11954.766 - 1930 297.92083 -3180.3701 -2737.2354 -269.92288 11954.651 - 1940 295.09054 -3179.0462 -2740.1214 -243.11558 11954.531 - 1950 291.85566 -3175.8794 -2741.7663 -189.07461 11954.406 - 1960 290.44373 -3176.4031 -2744.3901 -190.70549 11954.277 - 1970 292.03935 -3179.0253 -2744.6389 -238.83643 11954.144 - 1980 294.88525 -3181.8076 -2743.1881 -297.06242 11954.005 - 1990 296.12213 -3183.4099 -2742.9506 -326.69136 11953.861 - 2000 294.99168 -3182.6733 -2743.8955 -307.22321 11953.71 - 2010 292.87033 -3179.054 -2743.4315 -244.754 11953.552 - 2020 291.6095 -3176.6561 -2742.909 -200.59965 11953.39 - 2030 292.26913 -3176.5646 -2741.8364 -198.45231 11953.223 - 2040 295.14251 -3177.6596 -2738.6575 -227.30805 11953.052 - 2050 298.72288 -3181.4549 -2737.1272 -288.30372 11952.876 - 2060 300.46384 -3182.6062 -2735.689 -297.43704 11952.695 - 2070 298.70498 -3179.2342 -2734.9332 -220.4673 11952.507 - 2080 294.14884 -3176.2697 -2738.7456 -121.542 11952.315 - 2090 289.85249 -3172.685 -2741.5514 -20.633843 11952.12 - 2100 288.88805 -3172.8536 -2743.1545 3.3764862 11951.925 - 2110 291.5973 -3174.8964 -2741.1675 -34.063279 11951.73 - 2120 296.05289 -3177.6897 -2737.3335 -102.78281 11951.534 - 2130 299.83902 -3180.3117 -2734.3239 -168.59531 11951.335 - 2140 301.54876 -3181.0534 -2732.5224 -197.84799 11951.134 - 2150 301.66906 -3182.3369 -2733.6271 -215.60298 11950.928 - 2160 300.83544 -3181.6847 -2734.2148 -196.91498 11950.718 - 2170 298.90562 -3182.1565 -2737.5571 -175.18892 11950.503 - 2180 296.02925 -3180.563 -2740.242 -120.28322 11950.285 - 2190 293.45204 -3178.7706 -2742.2829 -67.164115 11950.065 - 2200 292.2229 -3179.9602 -2745.3007 -60.835792 11949.842 - 2210 291.66716 -3178.8312 -2744.9984 -37.491078 11949.619 - 2220 290.59722 -3179.5999 -2747.3585 -31.828017 11949.395 - 2230 288.44703 -3180.0557 -2751.0126 -13.963284 11949.17 - 2240 285.62134 -3178.2272 -2753.3871 35.127843 11948.945 - 2250 283.06741 -3175.5206 -2754.4793 90.466527 11948.721 - 2260 281.86142 -3175.1426 -2755.8951 105.75394 11948.498 - 2270 282.38692 -3174.972 -2754.9428 99.344175 11948.278 - 2280 284.34278 -3176.5253 -2753.5869 56.958797 11948.06 - 2290 287.2123 -3176.7016 -2749.4951 19.330676 11947.843 - 2300 290.26182 -3179.6278 -2747.8854 -51.640856 11947.627 - 2310 292.48299 -3181.6202 -2746.5739 -106.37416 11947.409 - 2320 293.37997 -3182.2218 -2745.8413 -135.21956 11947.189 - 2330 293.65192 -3182.8092 -2746.0242 -156.92361 11946.967 - 2340 293.90281 -3183.2523 -2746.0942 -175.14854 11946.741 - 2350 293.9358 -3182.7633 -2745.556 -177.0812 11946.512 - 2360 292.88764 -3182.6213 -2746.9731 -167.88266 11946.279 - 2370 290.45591 -3180.254 -2748.2229 -116.25222 11946.042 - 2380 287.35203 -3178.2375 -2750.8231 -57.542574 11945.803 - 2390 284.73699 -3178.2465 -2754.7218 -24.442348 11945.563 - 2400 284.13674 -3177.8591 -2755.2272 -4.7049138 11945.322 - 2410 285.90176 -3179.5431 -2754.2859 -30.557837 11945.081 - 2420 288.90085 -3182.4314 -2752.7133 -82.220028 11944.84 - 2430 291.58858 -3186.6943 -2752.9784 -147.65926 11944.596 - 2440 293.22264 -3187.2448 -2751.0983 -166.11803 11944.35 - 2450 294.49514 -3187.9523 -2749.9131 -185.43519 11944.1 - 2460 295.78275 -3189.1949 -2749.2405 -214.54627 11943.847 - 2470 296.40981 -3188.3007 -2747.4136 -219.4114 11943.589 - 2480 295.46118 -3187.8198 -2748.3437 -220.84108 11943.326 - 2490 293.05589 -3185.5989 -2749.7005 -194.61514 11943.059 - 2500 290.30423 -3182.4904 -2750.6849 -156.89678 11942.788 - 2510 288.30713 -3179.8729 -2751.0379 -127.77116 11942.513 - 2520 287.3943 -3180.8568 -2753.3795 -141.3194 11942.236 - 2530 287.15137 -3181.8826 -2754.7667 -152.37296 11941.956 - 2540 286.47359 -3182.7532 -2756.6455 -150.05424 11941.673 - 2550 284.88932 -3180.6615 -2756.9102 -99.650653 11941.386 - 2560 282.78905 -3181.2566 -2760.6293 -70.56885 11941.098 - 2570 281.11981 -3179.8938 -2761.7494 -23.00045 11940.808 - 2580 280.68923 -3177.3675 -2759.8635 25.968822 11940.517 - 2590 281.24654 -3176.9312 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319.78386 -3162.4343 -2686.7801 -215.18858 12000.69 + 3660 313.45173 -3160.2034 -2693.9677 -147.63981 12000.825 + 3670 304.49009 -3155.9953 -2703.0894 -23.030803 12000.956 + 3680 296.37102 -3151.4192 -2710.5898 104.46091 12001.088 + 3690 292.07404 -3148.284 -2713.846 181.80782 12001.221 + 3700 292.89909 -3149.1443 -2713.4791 163.96914 12001.359 + 3710 297.5166 -3151.934 -2709.4006 112.65315 12001.5 + 3720 302.95091 -3154.6237 -2704.0071 25.329385 12001.644 + 3730 306.78794 -3158.2056 -2701.8818 -55.443143 12001.788 + 3740 308.15495 -3158.8023 -2700.4451 -77.657777 12001.932 + 3750 308.12637 -3158.719 -2700.4043 -75.401968 12002.074 + 3760 307.87962 -3158.7511 -2700.8035 -68.618454 12002.215 + 3770 307.48508 -3159.2114 -2701.8506 -63.079713 12002.355 + 3780 306.50785 -3157.5672 -2701.66 -29.228449 12002.493 + 3790 305.16038 -3156.7268 -2702.8239 -0.80311861 12002.63 + 3800 303.98297 -3154.5547 -2702.4031 43.165942 12002.768 + 3810 302.92337 -3152.7273 -2702.1517 86.045685 12002.907 + 3820 301.73247 -3153.5758 -2704.7716 103.72193 12003.048 + 3830 300.66042 -3152.794 -2705.5845 138.30479 12003.191 + 3840 300.45546 -3152.9929 -2706.0882 151.03613 12003.337 + 3850 301.87278 -3153.5056 -2704.4927 140.8039 12003.487 + 3860 304.89013 -3155.3648 -2701.8638 95.845376 12003.639 + 3870 308.52287 -3156.8507 -2697.9463 44.778673 12003.794 + 3880 311.51966 -3158.5666 -2695.2047 -6.6360574 12003.95 + 3890 313.5085 -3161.3167 -2694.9965 -58.95437 12004.106 + 3900 314.4886 -3161.4138 -2693.6358 -68.460008 12004.261 + 3910 314.23457 -3160.28 -2692.8799 -48.362006 12004.414 + 3920 312.42608 -3158.8847 -2694.1746 -7.4714716 12004.567 + 3930 309.05343 -3158.0124 -2698.3189 42.443428 12004.72 + 3940 304.69987 -3155.0281 -2701.8102 119.9258 12004.874 + 3950 300.53346 -3151.7792 -2704.7585 190.20737 12005.03 + 3960 297.57454 -3151.1893 -2708.5697 209.20731 12005.191 + 3970 296.31895 -3150.8289 -2710.0769 198.5232 12005.356 + 3980 296.96425 -3152.4156 -2710.7038 139.40644 12005.525 + 3990 299.55739 -3154.7934 -2709.2245 49.4055 12005.698 + 4000 303.18382 -3155.3753 -2704.4124 -30.011834 12005.872 + 4010 306.12559 -3156.154 -2700.8154 -101.59735 12006.045 + 4020 307.36128 -3156.1736 -2698.997 -141.35263 12006.216 + 4030 307.03316 -3155.399 -2698.7104 -146.75821 12006.385 + 4040 305.79229 -3155.7158 -2700.873 -143.23468 12006.55 + 4050 303.90014 -3155.0704 -2703.0419 -112.46544 12006.713 + 4060 301.25763 -3151.6788 -2703.5809 -37.98648 12006.874 + 4070 298.00544 -3150.3761 -2707.1156 18.714844 12007.034 + 4080 295.43586 -3148.7452 -2709.3068 67.914839 12007.194 + 4090 295.19689 -3151.5863 -2712.5033 41.446963 12007.356 + 4100 297.50451 -3152.0737 -2709.5583 11.823239 12007.519 + 4110 302.11867 -3153.4838 -2704.1051 -80.646798 12007.682 + 4120 307.92401 -3158.8269 -2700.8132 -203.57818 12007.844 + 4130 313.37285 -3160.9164 -2694.7981 -290.764 12008.001 + 4140 317.75735 -3162.7109 -2690.0709 -364.87345 12008.153 + 4150 320.82305 -3165.7517 -2688.5517 -435.81268 12008.296 + 4160 321.72255 -3166.7298 -2688.1919 -457.22554 12008.431 + 4170 319.41775 -3166.0124 -2690.9027 -424.92279 12008.557 + 4180 314.15076 -3162.0512 -2694.7758 -325.03418 12008.674 + 4190 307.22147 -3156.6104 -2699.6418 -192.79969 12008.784 + 4200 300.71344 -3153.2874 -2705.9989 -89.70648 12008.89 + 4210 296.83395 -3149.1777 -2707.6597 -7.1867327 12008.994 + 4220 296.96475 -3149.3919 -2707.6793 -15.913014 12009.098 + 4230 300.95187 -3152.6514 -2705.0083 -99.957113 12009.201 + 4240 307.4099 -3157.5245 -2700.2756 -229.56455 12009.303 + 4250 314.46209 -3162.3985 -2694.66 -364.25104 12009.399 + 4260 319.34474 -3166.2611 -2691.26 -462.86289 12009.489 + 4270 319.43596 -3165.6821 -2690.5453 -461.49344 12009.568 + 4280 314.69748 -3165.1086 -2697.02 -409.32138 12009.638 + 4290 307.84968 -3161.5846 -2703.6815 -298.38146 12009.7 + 4300 301.51438 -3158.788 -2710.3082 -196.42366 12009.755 + 4310 297.09967 -3155.6999 -2713.7867 -80.832821 12009.807 + 4320 295.45695 -3155.6651 -2716.1952 -55.513275 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-2712.1059 -338.66187 12009.141 + 4670 307.63216 -3164.7995 -2707.22 -430.15295 12009.009 + 4680 312.56506 -3166.7701 -2701.8533 -511.40326 12008.868 + 4690 316.15749 -3169.7113 -2699.451 -586.92398 12008.717 + 4700 317.30282 -3171.192 -2699.2281 -613.8992 12008.553 + 4710 314.90959 -3170.6255 -2702.2213 -573.60403 12008.376 + 4720 308.37345 -3168.8003 -2710.1182 -471.13001 12008.188 + 4730 298.80347 -3163.5431 -2719.0956 -297.64795 12007.989 + 4740 289.63642 -3158.8075 -2727.9953 -134.88607 12007.784 + 4750 284.95559 -3156.5994 -2732.7496 -47.538504 12007.576 + 4760 286.38948 -3157.3265 -2731.3438 -59.339868 12007.367 + 4770 292.15489 -3161.6709 -2727.1126 -163.67906 12007.157 + 4780 298.66844 -3166.1157 -2721.869 -287.98557 12006.943 + 4790 302.65747 -3167.9957 -2717.8156 -370.65102 12006.723 + 4800 303.16924 -3167.9978 -2717.0565 -405.67026 12006.495 + 4810 301.3508 -3168.0189 -2719.7824 -387.98884 12006.259 + 4820 298.90895 -3166.6972 -2722.0927 -372.15831 12006.015 + 4830 297.71411 -3165.822 -2722.9948 -365.1311 12005.763 + 4840 298.40594 -3167.0163 -2723.16 -388.07202 12005.503 + 4850 299.91086 -3167.183 -2721.0883 -397.09203 12005.234 + 4860 300.49056 -3168.0381 -2721.0812 -394.51206 12004.957 + 4870 298.71671 -3167.9549 -2723.6364 -350.90236 12004.672 + 4880 295.03125 -3162.4958 -2723.6592 -226.44177 12004.38 + 4890 291.8972 -3161.2205 -2727.0456 -151.25293 12004.082 + 4900 290.67819 -3159.6598 -2727.298 -92.943002 12003.781 + 4910 290.77748 -3161.7466 -2729.2372 -122.94087 12003.478 + 4920 290.96729 -3161.2565 -2728.4647 -109.38752 12003.172 + 4930 290.74711 -3160.2319 -2727.7676 -98.738561 12002.863 + 4940 291.60269 -3164.1191 -2730.3822 -159.93842 12002.553 + 4950 294.63927 -3166.7958 -2728.5422 -230.80232 12002.239 + 4960 298.66352 -3171.5701 -2727.3308 -334.59643 12001.92 + 4970 301.12321 -3171.2457 -2723.3478 -368.09662 12001.594 + 4980 300.70746 -3172.3288 -2725.0492 -393.01029 12001.259 + 4990 298.88151 -3170.5167 -2725.9531 -375.09192 12000.917 + 5000 298.2112 -3172.2171 -2728.6505 -408.05702 12000.567 +Loop time of 1.61522 on 1 procs for 5000 steps with 500 atoms -Performance: 278.314 ns/day, 0.086 hours/ns, 3221.231 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 267.455 ns/day, 0.090 hours/ns, 3095.550 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.4765 | 2.4765 | 2.4765 | 0.0 | 79.77 -Bond | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.03 -Neigh | 0.047002 | 0.047002 | 0.047002 | 0.0 | 1.51 -Comm | 0.087644 | 0.087644 | 0.087644 | 0.0 | 2.82 -Output | 0.0091796 | 0.0091796 | 0.0091796 | 0.0 | 0.30 -Modify | 0.33669 | 0.33669 | 0.33669 | 0.0 | 10.85 -Other | | 0.1465 | | | 4.72 +Pair | 1.3038 | 1.3038 | 1.3038 | 0.0 | 80.72 +Bond | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.02 +Neigh | 0.023943 | 0.023943 | 0.023943 | 0.0 | 1.48 +Comm | 0.046373 | 0.046373 | 0.046373 | 0.0 | 2.87 +Output | 0.0046856 | 0.0046856 | 0.0046856 | 0.0 | 0.29 +Modify | 0.17719 | 0.17719 | 0.17719 | 0.0 | 10.97 +Other | | 0.05886 | | | 3.64 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1588 ave 1588 max 1588 min +Nghost: 1623 ave 1623 max 1623 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 14723 ave 14723 max 14723 min +Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 14723 -Ave neighs/atom = 29.446 +Total # of neighbors = 14680 +Ave neighs/atom = 29.36 Ave special neighs/atom = 0 -Neighbor list builds = 50 +Neighbor list builds = 24 Dangerous builds = 0 #write_data lj-out.data -Total wall time: 0:00:03 +Total wall time: 0:00:01 diff --git a/examples/USER/misc/grem/lj-temper/log.lammps.1 b/examples/USER/misc/grem/lj-temper/log.lammps.1 index 327c7a1246..63a400895f 100644 --- a/examples/USER/misc/grem/lj-temper/log.lammps.1 +++ b/examples/USER/misc/grem/lj-temper/log.lammps.1 @@ -1,9 +1,9 @@ LAMMPS (9 Nov 2016) Processor partition = 1 # LJ particles -variable lambda world 400 410 420 430 -variable rep world 1 2 3 4 -#variable walker world 1 2 3 4 +variable lambda world 400 405 410 415 +variable rep world 0 1 2 3 +#variable walker world 1 0 2 3 variable T0 equal 300.0 variable press equal 0.0 @@ -35,11 +35,11 @@ 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 410 -.01 -30000 fxnpt +fix fxgREM all grem 405 -.01 -30000 fxnpt thermo_modify press fxgREM_press -grem 10000 1000 ${lambda} fxgREM fxnpt 10294 98392 -grem 10000 1000 410 fxgREM fxnpt 10294 98392 +grem 5000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} +grem 5000 100 405 fxgREM fxnpt 10294 98392 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 10 steps, check yes @@ -49,1035 +49,535 @@ Neighbor list info ... 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 -33.763847 11950.115 - 10 310.97848 -3181.6232 -2719.0663 -128.71274 11950.114 - 20 311.30708 -3183.9629 -2720.9172 -143.3426 11950.111 - 30 306.14136 -3180.0716 -2724.7096 -28.204379 11950.105 - 40 297.66477 -3175.4315 -2732.6777 127.61053 11950.099 - 50 290.22432 -3169.5474 -2737.8608 280.80151 11950.095 - 60 287.43268 -3166.011 -2738.4767 354.38425 11950.097 - 70 289.22705 -3167.7991 -2737.5958 314.7585 11950.107 - 80 292.67967 -3169.962 -2734.6232 247.29486 11950.123 - 90 294.53149 -3171.3933 -2733.3 198.87069 11950.145 - 100 293.62042 -3170.4881 -2733.75 202.49123 11950.171 - 110 291.03961 -3168.6701 -2735.7707 236.27128 11950.201 - 120 288.52969 -3168.7415 -2739.5754 254.18267 11950.236 - 130 287.45341 -3168.6405 -2741.0753 265.85231 11950.277 - 140 288.33115 -3168.9867 -2740.116 259.12445 11950.324 - 150 290.38134 -3170.8133 -2738.8931 231.20019 11950.375 - 160 291.37384 -3171.7632 -2738.3667 228.6077 11950.432 - 170 289.27665 -3168.8347 -2738.5577 299.91035 11950.494 - 180 284.51106 -3163.6315 -2740.4428 421.67204 11950.562 - 190 279.55125 -3158.9507 -2743.1394 537.795 11950.64 - 200 276.90949 -3157.6057 -2745.7238 590.69088 11950.728 - 210 277.74964 -3158.569 -2745.4374 578.99477 11950.829 - 220 281.84194 -3161.9477 -2742.7292 504.25009 11950.942 - 230 288.23723 -3166.2846 -2737.5535 395.07151 11951.066 - 240 295.14381 -3170.4512 -2731.4471 286.20852 11951.198 - 250 299.93948 -3174.582 -2728.4448 204.02172 11951.336 - 260 300.95598 -3175.3974 -2727.7482 202.94146 11951.479 - 270 298.2498 -3173.4641 -2729.8401 275.36278 11951.626 - 280 293.32436 -3168.6578 -2732.36 404.85476 11951.779 - 290 288.21316 -3166.3523 -2737.6571 505.53843 11951.94 - 300 284.79965 -3162.8722 -2739.2543 593.44324 11952.112 - 310 284.13853 -3162.6394 -2740.0049 604.95747 11952.297 - 320 286.33057 -3164.8038 -2738.9088 546.65108 11952.494 - 330 290.95622 -3168.0168 -2735.2415 438.82033 11952.703 - 340 297.20072 -3173.0222 -2730.9587 284.45396 11952.921 - 350 303.93112 -3177.5794 -2725.5049 124.36784 11953.145 - 360 309.88514 -3181.067 -2720.1363 -14.642107 11953.371 - 370 313.49545 -3182.6424 -2716.3416 -100.20607 11953.598 - 380 313.04208 -3181.3651 -2715.7387 -101.76403 11953.823 - 390 307.70817 -3175.7357 -2718.0431 5.080894 11954.046 - 400 298.42294 -3169.1714 -2725.2899 169.67183 11954.27 - 410 288.17404 -3161.4095 -2732.7725 359.79773 11954.497 - 420 281.162 -3157.4985 -2739.2913 474.33946 11954.731 - 430 280.10698 -3158.6937 -2742.0558 469.75044 11954.975 - 440 284.24398 -3163.4018 -2740.6104 371.26888 11955.229 - 450 289.99244 -3167.0053 -2735.6635 267.57689 11955.491 - 460 293.69695 -3168.6422 -2731.7902 207.85603 11955.759 - 470 293.66788 -3168.7055 -2731.8968 206.30134 11956.031 - 480 291.18781 -3165.598 -2732.4782 268.85623 11956.308 - 490 289.46102 -3164.0705 -2733.5192 311.45471 11956.59 - 500 290.93049 -3166.2373 -2733.5002 283.49455 11956.879 - 510 295.79024 -3170.2567 -2730.2911 201.81655 11957.174 - 520 301.52871 -3172.2641 -2723.763 131.51293 11957.474 - 530 305.01075 -3174.7874 -2721.107 74.627366 11957.776 - 540 304.83693 -3173.1622 -2719.7404 95.914264 11958.08 - 550 301.97392 -3171.885 -2722.7217 137.5521 11958.386 - 560 299.02361 -3169.3634 -2724.5885 192.76632 11958.695 - 570 298.52517 -3168.6935 -2724.6599 207.71066 11959.008 - 580 299.72371 -3168.0348 -2722.2185 213.00971 11959.325 - 590 298.9547 -3166.2584 -2721.5859 254.21456 11959.647 - 600 293.81153 -3163.5112 -2726.4888 349.57178 11959.975 - 610 285.43963 -3157.8402 -2733.2703 505.60988 11960.31 - 620 277.72774 -3151.3217 -2738.2228 659.5606 11960.656 - 630 274.37512 -3149.4393 -2741.3271 712.23482 11961.016 - 640 276.85005 -3152.1702 -2740.3767 651.04327 11961.391 - 650 283.64629 -3156.2197 -2734.3174 528.80101 11961.779 - 660 291.74792 -3161.9718 -2728.0189 374.5315 11962.179 - 670 298.05534 -3167.38 -2724.0453 243.58474 11962.587 - 680 301.08261 -3171.267 -2723.4294 164.72777 11963 - 690 301.48894 -3172.1313 -2723.6894 149.1854 11963.417 - 700 300.44888 -3170.6666 -2723.7716 177.47543 11963.837 - 710 298.22879 -3167.5845 -2723.9918 235.55116 11964.261 - 720 294.98141 -3166.0176 -2727.2551 283.66748 11964.69 - 730 291.31189 -3165.5961 -2732.2918 317.28193 11965.125 - 740 287.97379 -3163.8323 -2735.4931 353.99044 11965.566 - 750 285.75351 -3162.1944 -2737.1577 367.4938 11966.016 - 760 285.58929 -3160.4184 -2735.626 353.33732 11966.473 - 770 287.85936 -3162.3211 -2734.1521 267.76993 11966.937 - 780 292.31967 -3165.3686 -2730.5653 145.65943 11967.407 - 790 298.02352 -3169.0197 -2725.7323 7.2200071 11967.881 - 800 303.62934 -3172.9976 -2721.372 -126.62032 11968.354 - 810 307.5497 -3175.656 -2718.1991 -218.67533 11968.825 - 820 308.58839 -3175.2334 -2716.2316 -233.6471 11969.292 - 830 306.24657 -3174.1463 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11978.655 - 1010 301.75499 -3168.938 -2720.1003 -42.975476 11979.242 - 1020 302.61291 -3169.3912 -2719.2774 -63.337088 11979.829 - 1030 302.88715 -3169.4341 -2718.9124 -72.20449 11980.414 - 1040 302.17834 -3167.8652 -2718.3978 -52.958516 11980.999 - 1050 300.84987 -3167.0435 -2719.5521 -34.985633 11981.582 - 1060 299.68497 -3165.0222 -2719.2635 -4.499174 11982.165 - 1070 298.96668 -3165.0245 -2720.3342 -0.52830966 11982.747 - 1080 298.49501 -3165.8576 -2721.8689 -10.482491 11983.33 - 1090 298.51107 -3165.5823 -2721.5697 -16.607677 11983.913 - 1100 299.05572 -3165.6766 -2720.8538 -34.233286 11984.495 - 1110 299.37245 -3165.6073 -2720.3135 -50.896572 11985.077 - 1120 299.42048 -3164.6921 -2719.3268 -56.838316 11985.658 - 1130 299.32624 -3163.9403 -2718.7152 -61.594854 11986.238 - 1140 298.88396 -3165.0457 -2720.4785 -81.0191 11986.817 - 1150 298.33875 -3164.3666 -2720.6103 -78.353563 11987.395 - 1160 298.56256 -3164.2292 -2720.14 -86.751705 11987.971 - 1170 299.5323 -3163.2978 -2717.7663 -89.779505 11988.545 - 1180 299.64815 -3161.1089 -2715.405 -68.080047 11989.118 - 1190 297.60141 -3161.3426 -2718.683 -48.283738 11989.689 - 1200 293.32641 -3157.7778 -2721.4769 36.643528 11990.26 - 1210 288.59832 -3154.0254 -2724.7572 129.26324 11990.831 - 1220 286.06774 -3152.4771 -2726.973 176.58544 11991.406 - 1230 287.64776 -3152.6274 -2724.7731 164.27133 11991.984 - 1240 293.0489 -3157.1646 -2721.2766 65.770272 11992.565 - 1250 299.57682 -3161.4362 -2715.8384 -41.20105 11993.148 - 1260 304.0287 -3162.1386 -2709.9189 -87.089878 11993.731 - 1270 304.37781 -3162.0618 -2709.3229 -81.58756 11994.311 - 1280 300.71235 -3160.3497 -2713.0628 -14.410166 11994.891 - 1290 294.40509 -3154.4194 -2716.5141 129.08175 11995.47 - 1300 287.41764 -3149.7265 -2722.2146 266.01244 11996.052 - 1310 282.26597 -3147.7736 -2727.9244 353.93488 11996.64 - 1320 279.98666 -3146.1266 -2729.6676 406.05315 11997.235 - 1330 279.83854 -3144.6541 -2728.4155 426.35836 11997.839 - 1340 281.37341 -3146.8588 -2728.3371 377.94916 11998.452 - 1350 285.3735 -3150.1278 -2725.6564 283.19776 11999.073 - 1360 292.33978 -3155.4731 -2720.6398 129.68196 11999.7 - 1370 300.59208 -3161.0553 -2713.9474 -42.934471 12000.33 - 1380 306.89196 -3164.0785 -2707.5999 -170.28347 12000.959 - 1390 309.34777 -3166.6318 -2706.5004 -252.71773 12001.585 - 1400 308.41863 -3166.0191 -2707.2697 -259.20867 12002.206 - 1410 305.2592 -3161.6075 -2707.5576 -194.51619 12002.821 - 1420 301.70389 -3157.8413 -2709.0796 -127.74647 12003.433 - 1430 300.33415 -3158.2394 -2711.5151 -124.51484 12004.042 - 1440 302.29291 -3159.1356 -2709.4979 -157.17191 12004.648 - 1450 305.73281 -3161.858 -2707.1037 -223.19092 12005.252 - 1460 307.86229 -3162.0806 -2704.1588 -245.65515 12005.85 - 1470 307.06021 -3162.7417 -2706.0129 -237.43088 12006.444 - 1480 303.21746 -3159.1651 -2708.1521 -144.37622 12007.033 - 1490 297.46808 -3154.2563 -2711.7951 -12.508893 12007.619 - 1500 291.84554 -3151.677 -2717.5788 92.854629 12008.205 - 1510 288.50406 -3149.913 -2720.7851 161.87389 12008.793 - 1520 289.2519 -3149.9657 -2719.7254 163.6932 12009.385 - 1530 294.37718 -3154.4029 -2716.5391 69.690039 12009.979 - 1540 301.53815 -3158.8152 -2710.3001 -46.787668 12010.576 - 1550 307.51336 -3162.1285 -2704.7257 -141.46542 12011.172 - 1560 310.54612 -3163.2425 -2701.3287 -183.59292 12011.765 - 1570 310.97527 -3163.8401 -2701.2879 -192.77573 12012.354 - 1580 310.26365 -3164.4304 -2702.9368 -188.5003 12012.94 - 1590 309.68454 -3162.3549 -2701.7226 -155.25371 12013.522 - 1600 309.239 -3161.9539 -2701.9843 -143.2955 12014.1 - 1610 308.22169 -3160.4951 -2702.0387 -116.39194 12014.676 - 1620 305.93687 -3158.9371 -2703.8792 -79.992371 12015.25 - 1630 302.4681 -3154.1857 -2704.2874 0.10392184 12015.822 - 1640 298.83524 -3152.2145 -2707.7197 49.290063 12016.394 - 1650 296.68673 -3151.4233 -2710.1243 66.838759 12016.967 - 1660 297.64538 -3153.2069 -2710.4819 22.888039 12017.542 - 1670 301.30984 -3155.1802 -2707.0046 -51.591897 12018.118 - 1680 305.35945 -3158.6024 -2704.4034 -146.07359 12018.692 - 1690 307.36695 -3158.6184 -2701.4334 -182.81458 12019.264 - 1700 306.62713 -3158.0247 -2701.9401 -183.75005 12019.832 - 1710 303.88179 -3155.4948 -2703.4936 -139.06389 12020.396 - 1720 300.09955 -3152.6378 -2706.2624 -74.697521 12020.958 - 1730 296.23855 -3151.4392 -2710.8068 -22.402977 12021.518 - 1740 293.39567 -3148.3284 -2711.9246 45.735083 12022.078 - 1750 291.89451 -3147.0839 -2712.913 83.668088 12022.639 - 1760 291.25268 -3144.2072 -2710.9909 134.06291 12023.203 - 1770 290.87052 -3143.8784 -2711.2306 156.41081 12023.768 - 1780 290.23906 -3142.8507 -2711.1421 191.11918 12024.338 - 1790 288.78666 -3141.5141 -2711.9658 237.30083 12024.912 - 1800 286.6474 -3140.354 -2713.9878 285.67115 12025.49 - 1810 284.87136 -3138.0028 -2714.2783 336.24968 12026.075 - 1820 285.53476 -3138.0175 -2713.3062 329.75434 12026.668 - 1830 289.85757 -3141.6517 -2710.5105 241.41332 12027.267 - 1840 296.70049 -3145.9987 -2704.6792 114.56148 12027.871 - 1850 303.72943 -3150.4699 -2698.6953 -21.127066 12028.479 - 1860 309.34745 -3153.8194 -2693.6885 -132.76559 12029.086 - 1870 312.64714 -3156.0654 -2691.0265 -207.59746 12029.69 - 1880 312.60033 -3155.0467 -2690.0773 -209.56472 12030.29 - 1890 308.91727 -3153.9778 -2694.4867 -170.0156 12030.887 - 1900 303.44156 -3150.8705 -2699.5241 -83.88359 12031.479 - 1910 298.97171 -3146.3714 -2701.6736 14.311076 12032.071 - 1920 296.57541 -3143.2032 -2702.0698 83.032093 12032.662 - 1930 295.36621 -3142.972 -2703.6371 109.89804 12033.256 - 1940 294.63475 -3143.0793 -2704.8325 127.02547 12033.852 - 1950 294.70413 -3142.4335 -2704.0834 142.96809 12034.451 - 1960 295.93312 -3143.9198 -2703.7417 122.95898 12035.053 - 1970 298.03159 -3145.4875 -2702.1881 91.850979 12035.658 - 1980 300.66621 -3146.7751 -2699.5569 55.323883 12036.265 - 1990 304.03971 -3147.2663 -2695.0302 16.495089 12036.874 - 2000 307.50221 -3149.1375 -2691.7513 -40.761926 12037.483 - 2010 309.05946 -3151.9075 -2692.2049 -94.068902 12038.091 - 2020 307.89189 -3150.0038 -2692.0379 -74.289092 12038.698 - 2030 305.25099 -3147.993 -2693.9553 -42.75548 12039.304 - 2040 303.71745 -3146.5029 -2694.7462 -27.348557 12039.909 - 2050 304.79398 -3146.9763 -2693.6184 -55.399307 12040.513 - 2060 307.87711 -3147.8104 -2689.8666 -104.26605 12041.117 - 2070 311.31051 -3150.996 -2687.9452 -178.55637 12041.718 - 2080 313.03832 -3152.7251 -2687.1043 -214.8678 12042.316 - 2090 311.5049 -3149.406 -2686.0661 -161.19668 12042.909 - 2100 307.23139 -3146.6702 -2689.6868 -85.558583 12043.499 - 2110 302.24953 -3144.6274 -2695.0541 -12.600215 12044.088 - 2120 298.98576 -3140.6364 -2695.9177 61.260517 12044.677 - 2130 298.59706 -3141.6907 -2697.5502 45.384654 12045.267 - 2140 300.59395 -3143.3648 -2696.2541 -6.3215622 12045.858 - 2150 303.22307 -3143.6472 -2692.6259 -51.389455 12046.449 - 2160 304.60429 -3145.1554 -2692.0796 -97.705015 12047.039 - 2170 304.32424 -3145.3695 -2692.7102 -111.77293 12047.627 - 2180 303.64774 -3143.4689 -2691.8158 -95.585409 12048.214 - 2190 304.05328 -3144.4327 -2692.1765 -118.2261 12048.798 - 2200 305.87005 -3145.7312 -2690.7726 -156.37484 12049.38 - 2210 308.01691 -3148.4463 -2690.2945 -213.03772 12049.958 - 2220 309.44014 -3149.7345 -2689.4658 -248.22013 12050.533 - 2230 310.55076 -3150.1492 -2688.2285 -271.18416 12051.102 - 2240 312.01195 -3149.2322 -2685.138 -280.7334 12051.666 - 2250 312.69254 -3148.9577 -2683.8513 -289.78634 12052.223 - 2260 311.2427 -3147.98 -2685.0301 -272.83657 12052.775 - 2270 307.84057 -3145.1111 -2687.2216 -218.19058 12053.322 - 2280 303.80818 -3142.7243 -2690.8326 -163.00234 12053.864 - 2290 300.57712 -3139.9823 -2692.8967 -108.71289 12054.403 - 2300 298.91464 -3138.6101 -2693.9972 -78.880574 12054.939 - 2310 298.93003 -3138.0221 -2693.3863 -66.025612 12055.475 - 2320 299.54981 -3138.9098 -2693.3521 -67.521984 12056.008 - 2330 298.9553 -3138.1567 -2693.4833 -34.46034 12056.541 - 2340 296.87142 -3137.1494 -2695.5756 15.299838 12057.073 - 2350 295.27395 -3134.7775 -2695.5799 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297.9226 -3130.1614 -2687.0241 -194.44935 12074.237 - 2700 298.24758 -3131.1626 -2687.542 -204.34784 12074.609 - 2710 299.64165 -3132.6494 -2686.9552 -225.12943 12074.976 - 2720 300.86256 -3135.4605 -2687.9503 -255.20189 12075.339 - 2730 301.04735 -3136.0992 -2688.3141 -250.39733 12075.697 - 2740 300.01365 -3134.5681 -2688.3205 -210.94883 12076.05 - 2750 298.61938 -3133.966 -2689.7923 -183.72572 12076.398 - 2760 298.33722 -3134.9359 -2691.1819 -191.87278 12076.742 - 2770 299.42719 -3137.0017 -2691.6265 -233.5188 12077.083 - 2780 301.39042 -3138.6245 -2690.3291 -285.36655 12077.418 - 2790 304.1117 -3140.7792 -2688.4361 -351.7601 12077.747 - 2800 307.35125 -3143.1678 -2686.0062 -420.59313 12078.069 - 2810 309.79763 -3143.816 -2683.0156 -451.06296 12078.383 - 2820 309.23317 -3142.7504 -2682.7895 -420.23216 12078.686 - 2830 304.53387 -3139.7059 -2686.7348 -318.43884 12078.981 - 2840 297.58897 -3134.5616 -2691.9205 -168.10728 12079.27 - 2850 292.1066 -3130.4452 -2695.9588 -44.444879 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309.05003 -3142.1289 -2682.4404 -408.22574 12063.001 + 3340 311.92214 -3144.8586 -2680.8981 -483.29141 12062.999 + 3350 312.95046 -3144.1925 -2678.7024 -496.33164 12062.987 + 3360 312.0132 -3145.7022 -2681.6062 -503.69131 12062.963 + 3370 309.32923 -3144.936 -2684.8322 -459.98197 12062.93 + 3380 305.52565 -3143.6451 -2689.1989 -393.49402 12062.886 + 3390 301.52248 -3142.608 -2694.1162 -325.78947 12062.835 + 3400 298.20321 -3141.7863 -2698.2316 -270.02742 12062.776 + 3410 296.05456 -3139.4187 -2699.06 -213.22769 12062.711 + 3420 294.63789 -3138.6173 -2700.3658 -188.17158 12062.642 + 3430 293.92133 -3139.3576 -2702.1719 -192.66094 12062.569 + 3440 294.3327 -3141.1501 -2703.3525 -220.20203 12062.492 + 3450 295.52195 -3142.0394 -2702.4729 -241.76865 12062.41 + 3460 296.18317 -3141.7714 -2701.2214 -239.25458 12062.324 + 3470 294.91514 -3139.884 -2701.2201 -195.81495 12062.232 + 3480 292.03887 -3138.5785 -2704.1928 -141.54433 12062.136 + 3490 289.63646 -3137.0772 -2706.2649 -92.044485 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-2691.8175 -210.86486 12054.532 + 3840 303.36702 -3143.422 -2692.1866 -238.56918 12054.12 + 3850 304.39495 -3144.7099 -2691.9455 -245.99998 12053.703 + 3860 304.11003 -3143.8264 -2691.4858 -220.98191 12053.281 + 3870 303.15057 -3142.5013 -2691.5878 -193.13956 12052.854 + 3880 303.46379 -3142.5347 -2691.1553 -200.65327 12052.423 + 3890 306.20237 -3145.7276 -2690.2748 -275.24715 12051.987 + 3900 310.97197 -3149.0631 -2686.5159 -377.19804 12051.546 + 3910 315.90182 -3151.9808 -2682.1008 -480.21468 12051.096 + 3920 319.03997 -3153.7341 -2679.1864 -554.63876 12050.636 + 3930 319.49013 -3154.264 -2679.0466 -586.31405 12050.164 + 3940 317.55764 -3155.3458 -2683.0028 -594.91016 12049.68 + 3950 314.82456 -3155.1179 -2686.8402 -568.83348 12049.183 + 3960 311.94564 -3154.2715 -2690.276 -521.58687 12048.673 + 3970 308.0203 -3153.2718 -2695.115 -456.42898 12048.153 + 3980 303.5303 -3149.0062 -2697.5278 -351.20107 12047.622 + 3990 302.22396 -3147.3416 -2697.8063 -307.8439 12047.085 + 4000 306.62484 -3151.1069 -2695.0257 -382.91919 12046.54 + 4010 315.11967 -3157.2869 -2688.5702 -530.30379 12045.987 + 4020 324.26337 -3163.1086 -2680.7914 -685.52355 12045.422 + 4030 331.0927 -3167.9538 -2675.4785 -809.30248 12044.843 + 4040 334.22894 -3170.3966 -2673.2564 -867.96226 12044.247 + 4050 333.80694 -3168.5479 -2672.0354 -838.98501 12043.632 + 4060 330.89767 -3166.5267 -2674.3415 -779.73412 12042.999 + 4070 327.46153 -3165.2159 -2678.1417 -722.47734 12042.349 + 4080 325.39754 -3164.9342 -2680.93 -691.5229 12041.684 + 4090 325.23987 -3163.9294 -2680.1598 -672.12862 12041.004 + 4100 325.65487 -3165.0101 -2680.6232 -683.28825 12040.309 + 4110 324.62621 -3163.818 -2680.9612 -624.62762 12039.6 + 4120 321.07737 -3161.0497 -2683.4715 -550.47897 12038.878 + 4130 315.63606 -3158.1834 -2688.6987 -451.23667 12038.144 + 4140 309.82811 -3153.225 -2692.3791 -320.08668 12037.4 + 4150 305.20161 -3149.5944 -2695.6301 -210.22785 12036.649 + 4160 302.26234 -3149.8643 -2700.272 -156.46552 12035.893 + 4170 300.22411 -3147.0605 -2700.4999 -78.078324 12035.134 + 4180 297.98815 -3144.3829 -2701.1481 -4.484414 12034.373 + 4190 295.54168 -3142.6123 -2703.0165 50.814534 12033.611 + 4200 294.29301 -3141.2553 -2703.5167 77.822162 12032.851 + 4210 295.68119 -3143.7837 -2703.9804 26.321199 12032.091 + 4220 299.14999 -3145.7504 -2700.7875 -46.181269 12031.332 + 4230 302.27245 -3148.5369 -2698.9296 -127.18452 12030.572 + 4240 302.90332 -3150.6888 -2700.143 -176.90303 12029.81 + 4250 301.11194 -3150.0172 -2702.136 -168.40897 12029.043 + 4260 299.10527 -3148.9351 -2704.0386 -146.6388 12028.273 + 4270 299.06383 -3148.9198 -2704.085 -149.99361 12027.5 + 4280 301.43039 -3150.1406 -2701.7857 -188.95342 12026.723 + 4290 305.5767 -3154.9357 -2700.4135 -285.43998 12025.941 + 4300 310.83185 -3160.6182 -2698.2794 -403.85517 12025.154 + 4310 317.06389 -3164.8432 -2693.2347 -543.24136 12024.358 + 4320 322.95485 -3168.3197 -2687.9488 -639.00392 12023.55 + 4330 326.40311 -3170.0765 -2684.5766 -686.59281 12022.728 + 4340 326.21514 -3170.2496 -2685.0293 -675.03914 12021.892 + 4350 323.39458 -3167.3886 -2686.3637 -596.77812 12021.041 + 4360 319.87576 -3166.5727 -2690.7817 -528.21342 12020.177 + 4370 316.73747 -3164.8216 -2693.6986 -453.04781 12019.302 + 4380 314.96675 -3164.8848 -2696.3956 -412.9647 12018.418 + 4390 314.56884 -3164.1329 -2696.2356 -377.92459 12017.524 + 4400 313.32672 -3163.0955 -2697.0458 -333.27043 12016.622 + 4410 308.91963 -3158.8349 -2699.3404 -193.65934 12015.713 + 4420 301.71293 -3153.987 -2705.2119 -50.916421 12014.8 + 4430 294.95555 -3149.7021 -2710.9781 79.604914 12013.885 + 4440 291.62912 -3148.9172 -2715.141 137.05098 12012.972 + 4450 292.16079 -3150.7427 -2716.1756 122.52208 12012.061 + 4460 295.14877 -3153.9665 -2714.955 59.481395 12011.153 + 4470 298.94857 -3156.8179 -2712.1546 -16.426081 12010.246 + 4480 302.38796 -3158.3782 -2708.599 -80.906152 12009.338 + 4490 304.50462 -3159.9653 -2707.0378 -137.12139 12008.428 + 4500 305.03516 -3159.2948 -2705.5781 -155.18025 12007.516 + 4510 304.93714 -3160.0388 -2706.4679 -181.36914 12006.599 + 4520 305.46927 -3161.7353 -2707.3729 -218.48973 12005.679 + 4530 306.90568 -3161.5466 -2705.0477 -232.09965 12004.754 + 4540 307.78381 -3163.2145 -2705.4094 -250.7861 12003.824 + 4550 307.31962 -3163.8431 -2706.7285 -234.22595 12002.888 + 4560 306.01852 -3163.2445 -2708.0651 -187.63343 12001.947 + 4570 305.21352 -3163.3756 -2709.3936 -144.85424 12001.002 + 4580 304.9509 -3163.2173 -2709.6259 -99.301888 12000.054 + 4590 304.61976 -3162.3535 -2709.2547 -45.538955 11999.103 + 4600 304.19897 -3159.9789 -2707.506 22.986448 11998.152 + 4610 304.15782 -3161.9392 -2709.5274 36.65651 11997.2 + 4620 304.61313 -3163.1777 -2710.0887 49.751742 11996.249 + 4630 305.12009 -3162.3511 -2708.508 82.41742 11995.299 + 4640 305.2733 -3162.4675 -2708.3966 104.1394 11994.35 + 4650 305.50784 -3161.9778 -2707.558 127.61754 11993.403 + 4660 306.30804 -3162.9239 -2707.3139 127.8487 11992.459 + 4670 307.27748 -3162.932 -2705.88 135.40475 11991.518 + 4680 307.67849 -3163.8679 -2706.2195 135.17096 11990.578 + 4690 307.56524 -3164.4542 -2706.9742 142.19999 11989.642 + 4700 306.84049 -3163.5779 -2707.1759 168.34718 11988.709 + 4710 305.14196 -3162.9612 -2709.0857 195.63505 11987.778 + 4720 302.7104 -3161.0544 -2710.7956 238.59421 11986.852 + 4730 300.25707 -3158.3431 -2711.7335 287.3777 11985.93 + 4740 297.74024 -3157.5586 -2714.6926 311.36239 11985.015 + 4750 295.10492 -3158.5311 -2719.5849 315.41899 11984.105 + 4760 292.75357 -3157.9801 -2722.5314 332.9268 11983.202 + 4770 292.39481 -3158.382 -2723.4669 320.43728 11982.305 + 4780 296.34539 -3160.2556 -2719.4643 253.79476 11981.416 + 4790 304.33686 -3164.08 -2711.402 134.14463 11980.531 + 4800 312.70131 -3170.3997 -2705.2802 -9.0843501 11979.649 + 4810 318.1799 -3172.4028 -2699.1343 -100.91501 11978.766 + 4820 319.88952 -3172.8569 -2697.0455 -108.66051 11977.881 + 4830 319.15295 -3171.0564 -2696.3406 -66.588424 11976.994 + 4840 317.52938 -3170.7819 -2698.481 -33.256168 11976.105 + 4850 316.03843 -3170.3324 -2700.2492 -2.644319 11975.215 + 4860 314.76932 -3169.5011 -2701.3056 24.437258 11974.325 + 4870 312.54535 -3168.5722 -2703.6846 52.845772 11973.435 + 4880 308.60594 -3168.7544 -2709.7265 74.669546 11972.546 + 4890 304.4867 -3167.2374 -2714.3365 109.49764 11971.659 + 4900 302.72355 -3165.4185 -2715.1401 122.6343 11970.774 + 4910 303.59309 -3166.5256 -2714.9539 110.35084 11969.891 + 4920 305.00076 -3166.9467 -2713.2812 78.169127 11969.01 + 4930 305.18742 -3169.9572 -2716.014 37.623686 11968.131 + 4940 303.22659 -3169.1443 -2718.1177 69.195103 11967.252 + 4950 299.93904 -3166.3766 -2720.24 143.90294 11966.375 + 4960 297.68232 -3166.4065 -2723.6266 187.24803 11965.5 + 4970 297.98969 -3167.1224 -2723.8853 208.41191 11964.63 + 4980 299.73467 -3168.0225 -2722.1898 218.98569 11963.763 + 4990 300.69832 -3168.6548 -2721.3888 239.04157 11962.901 + 5000 299.82834 -3167.2511 -2721.2792 294.16302 11962.043 +Loop time of 1.61547 on 1 procs for 5000 steps with 500 atoms -Performance: 278.312 ns/day, 0.086 hours/ns, 3221.203 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 267.414 ns/day, 0.090 hours/ns, 3095.071 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 | 2.4965 | 2.4965 | 2.4965 | 0.0 | 80.42 -Bond | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.02 -Neigh | 0.045778 | 0.045778 | 0.045778 | 0.0 | 1.47 -Comm | 0.088198 | 0.088198 | 0.088198 | 0.0 | 2.84 -Output | 0.0088649 | 0.0088649 | 0.0088649 | 0.0 | 0.29 -Modify | 0.34064 | 0.34064 | 0.34064 | 0.0 | 10.97 -Other | | 0.1237 | | | 3.99 +Pair | 1.3128 | 1.3128 | 1.3128 | 0.0 | 81.27 +Bond | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.03 +Neigh | 0.02354 | 0.02354 | 0.02354 | 0.0 | 1.46 +Comm | 0.046038 | 0.046038 | 0.046038 | 0.0 | 2.85 +Output | 0.0047991 | 0.0047991 | 0.0047991 | 0.0 | 0.30 +Modify | 0.17922 | 0.17922 | 0.17922 | 0.0 | 11.09 +Other | | 0.04857 | | | 3.01 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1617 ave 1617 max 1617 min +Nghost: 1603 ave 1603 max 1603 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 14758 ave 14758 max 14758 min +Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 14758 -Ave neighs/atom = 29.516 +Total # of neighbors = 14679 +Ave neighs/atom = 29.358 Ave special neighs/atom = 0 -Neighbor list builds = 49 +Neighbor list builds = 24 Dangerous builds = 0 #write_data lj-out.data -Total wall time: 0:00:03 +Total wall time: 0:00:01 diff --git a/examples/USER/misc/grem/lj-temper/log.lammps.2 b/examples/USER/misc/grem/lj-temper/log.lammps.2 index e3e1c0b526..5c1441a1c6 100644 --- a/examples/USER/misc/grem/lj-temper/log.lammps.2 +++ b/examples/USER/misc/grem/lj-temper/log.lammps.2 @@ -1,9 +1,9 @@ LAMMPS (9 Nov 2016) Processor partition = 2 # LJ particles -variable lambda world 400 410 420 430 -variable rep world 1 2 3 4 -#variable walker world 1 2 3 4 +variable lambda world 400 405 410 415 +variable rep world 0 1 2 3 +#variable walker world 1 0 2 3 variable T0 equal 300.0 variable press equal 0.0 @@ -35,11 +35,11 @@ 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 420 -.01 -30000 fxnpt +fix fxgREM all grem 410 -.01 -30000 fxnpt thermo_modify press fxgREM_press -grem 10000 1000 ${lambda} fxgREM fxnpt 10294 98392 -grem 10000 1000 420 fxgREM fxnpt 10294 98392 +grem 5000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} +grem 5000 100 410 fxgREM fxnpt 10294 98392 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 10 steps, check yes @@ -49,1035 +49,535 @@ Neighbor list info ... 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 24.214083 11950.115 - 10 309.93148 -3181.097 -2720.0974 -55.667533 11950.115 - 20 308.46923 -3181.9702 -2723.1456 -30.85997 11950.114 - 30 301.35966 -3176.8833 -2728.6337 128.09553 11950.112 - 40 291.05158 -3169.9188 -2737.0016 342.27782 11950.114 - 50 281.87869 -3162.6269 -2743.3537 541.69214 11950.123 - 60 277.57634 -3158.2059 -2745.3322 648.86807 11950.143 - 70 278.5007 -3159.0273 -2744.7786 632.43378 11950.176 - 80 281.97364 -3161.5034 -2742.089 561.32943 11950.223 - 90 284.61374 -3164.006 -2740.6646 492.43614 11950.281 - 100 284.5914 -3164.1094 -2740.8012 474.97289 11950.351 - 110 282.48537 -3161.3303 -2741.1547 513.55124 11950.43 - 120 279.87211 -3160.5345 -2744.2459 540.66145 11950.52 - 130 278.23648 -3160.7339 -2746.8782 552.75438 11950.622 - 140 278.35466 -3161.4602 -2747.4287 545.82899 11950.735 - 150 280.09383 -3162.3485 -2745.7301 526.21227 11950.859 - 160 281.91123 -3163.9527 -2744.6311 503.4724 11950.995 - 170 281.63083 -3161.8718 -2742.9673 545.71374 11951.142 - 180 278.38191 -3158.2134 -2744.1414 635.58015 11951.3 - 190 273.59957 -3153.2689 -2746.3103 754.50891 11951.471 - 200 269.70149 -3148.5932 -2747.4327 858.70354 11951.659 - 210 268.5542 -3149.5325 -2750.0785 868.52386 11951.864 - 220 270.58377 -3151.9341 -2749.4613 824.46411 11952.087 - 230 275.25881 -3156.0554 -2746.6288 730.72823 11952.328 - 240 281.48176 -3159.8903 -2741.2075 624.16695 11952.584 - 250 287.45228 -3164.453 -2736.8895 516.60051 11952.853 - 260 290.99746 -3167.583 -2734.7464 455.87347 11953.133 - 270 291.12144 -3167.8753 -2734.8542 469.20862 11953.423 - 280 288.22803 -3164.978 -2736.2606 555.19205 11953.723 - 290 283.67805 -3160.9648 -2739.0152 672.83441 11954.035 - 300 279.173 -3158.1715 -2742.9228 772.66265 11954.36 - 310 276.2402 -3155.2423 -2744.356 848.32678 11954.702 - 320 275.7298 -3154.6574 -2744.5302 859.37884 11955.062 - 330 277.7988 -3156.2715 -2743.0668 804.27127 11955.44 - 340 282.23427 -3160.8438 -2741.0417 678.6546 11955.835 - 350 288.29487 -3165.1865 -2736.3697 527.81522 11956.244 - 360 294.93363 -3170.8813 -2732.1899 350.24747 11956.664 - 370 300.91415 -3174.2367 -2726.6497 206.96897 11957.092 - 380 304.79285 -3175.3508 -2721.9945 118.84706 11957.524 - 390 305.11396 -3175.3666 -2721.5327 92.440246 11957.959 - 400 301.07177 -3170.786 -2722.9645 175.14311 11958.397 - 410 293.15441 -3163.2962 -2727.2512 340.12844 11958.838 - 420 283.47113 -3156.1912 -2734.5494 523.85602 11959.287 - 430 275.48291 -3150.8901 -2741.1302 670.23964 11959.746 - 440 272.20173 -3150.4435 -2745.564 710.22963 11960.22 - 450 274.19268 -3153.8216 -2745.9808 648.10075 11960.708 - 460 279.15498 -3157.1917 -2741.9698 551.43229 11961.21 - 470 283.77194 -3160.4303 -2738.3411 459.2757 11961.724 - 480 285.72468 -3161.0015 -2736.0077 427.63008 11962.248 - 490 284.66097 -3159.6947 -2736.2831 452.18995 11962.781 - 500 282.6535 -3157.6789 -2737.2532 499.89449 11963.324 - 510 282.36154 -3157.0811 -2737.0898 517.34123 11963.877 - 520 285.23939 -3160.1817 -2735.9097 462.78872 11964.441 - 530 290.29666 -3162.9426 -2731.1483 389.70139 11965.015 - 540 294.62604 -3165.81 -2727.5761 320.77909 11965.597 - 550 295.97036 -3167.4794 -2727.246 290.92205 11966.187 - 560 294.39852 -3164.195 -2726.2995 342.90288 11966.783 - 570 291.37741 -3160.8721 -2727.4703 407.44122 11967.386 - 580 289.35147 -3160.1386 -2729.7502 432.03724 11967.998 - 590 289.94647 -3159.1414 -2727.868 436.621 11968.619 - 600 291.53037 -3159.8031 -2726.1737 418.78931 11969.25 - 610 290.71088 -3158.3931 -2725.9827 452.67516 11969.89 - 620 285.8929 -3153.0568 -2727.8128 572.08649 11970.539 - 630 278.59477 -3147.7036 -2733.315 714.63915 11971.201 - 640 272.36005 -3143.0195 -2737.9046 834.7565 11971.877 - 650 270.05966 -3141.6849 -2739.9917 871.38428 11972.571 - 660 272.32623 -3144.04 -2738.9754 815.1718 11973.284 - 670 277.58484 -3147.9773 -2735.0909 707.23905 11974.013 - 680 283.54055 -3152.693 -2730.9479 582.574 11974.758 - 690 288.26314 -3154.8996 -2726.13 500.01362 11975.515 - 700 290.85915 -3157.87 -2725.239 433.86528 11976.283 - 710 291.78727 -3158.1364 -2724.125 418.12721 11977.06 - 720 291.86769 -3158.4211 -2724.2901 413.57089 11977.846 - 730 291.16591 -3157.5904 -2724.5032 429.5853 11978.64 - 740 289.41307 -3158.4697 -2727.9897 435.4035 11979.444 - 750 286.70211 -3156.6526 -2730.205 476.21161 11980.258 - 760 283.45088 -3155.0906 -2733.4789 512.50343 11981.081 - 770 280.35756 -3152.199 -2735.1884 552.43825 11981.916 - 780 278.47648 -3150.219 -2736.0064 560.44466 11982.762 - 790 278.70803 -3149.955 -2735.398 519.50091 11983.62 - 800 281.37349 -3151.2496 -2732.7279 430.06482 11984.489 - 810 286.25032 -3153.9394 -2728.1638 301.30967 11985.368 - 820 292.3076 -3158.8239 -2724.0385 139.60839 11986.252 - 830 297.88584 -3163.4735 -2720.3909 -6.0741245 11987.14 - 840 301.03218 -3165.7613 -2717.9987 -88.810764 11988.029 - 850 300.60778 -3164.1803 -2717.049 -76.965244 11988.916 - 860 296.78437 -3161.7538 -2720.3096 -4.6170162 11989.801 - 870 290.85115 -3158.0106 -2725.3915 119.58378 11990.687 - 880 284.53566 -3151.8834 -2728.6582 288.33618 11991.575 - 890 279.17382 -3148.7138 -2733.4639 424.21743 11992.47 - 900 275.54485 -3147.636 -2737.784 523.46606 11993.373 - 910 273.36388 -3145.9377 -2739.3296 612.87687 11994.288 - 920 271.63624 -3145.6322 -2741.5939 675.7542 11995.216 - 930 269.68627 -3142.9221 -2741.7842 755.74698 11996.159 - 940 267.93274 -3139.7033 -2741.1736 824.13217 11997.118 - 950 267.26418 -3138.4792 -2740.944 841.19083 11998.094 - 960 268.58813 -3139.1422 -2739.6378 800.16953 11999.088 - 970 272.32864 -3141.0875 -2736.0192 706.59479 12000.099 - 980 278.0928 -3144.9342 -2731.2922 562.27954 12001.125 - 990 284.52531 -3149.2767 -2726.0669 403.46731 12002.163 - 1000 289.52947 -3153.1969 -2722.5437 264.40597 12003.21 - 1010 292.3799 -3154.179 -2719.286 184.14808 12004.263 - 1020 294.05398 -3155.9794 -2718.5964 112.39172 12005.32 - 1030 296.1742 -3156.8024 -2716.2657 53.992095 12006.38 - 1040 299.00514 -3160.2616 -2715.5141 -33.086476 12007.441 - 1050 301.08715 -3161.9737 -2714.1294 -87.257405 12008.502 - 1060 300.78426 -3161.497 -2714.1032 -89.022166 12009.561 - 1070 297.90083 -3159.4771 -2716.3722 -44.312871 12010.619 - 1080 293.94485 -3155.3442 -2718.1235 36.907468 12011.676 - 1090 290.94708 -3151.1482 -2718.3864 110.64268 12012.734 - 1100 289.7566 -3150.4169 -2719.426 126.5673 12013.794 - 1110 290.06331 -3151.0763 -2719.6291 109.16913 12014.857 - 1120 291.04152 -3151.4486 -2718.5464 83.87327 12015.923 - 1130 292.22321 -3152.5004 -2717.8405 45.370499 12016.99 - 1140 293.40224 -3152.6302 -2716.2166 15.521647 12018.059 - 1150 294.33711 -3151.6559 -2713.8518 1.3672662 12019.129 - 1160 294.72426 -3151.3205 -2712.9405 -11.761485 12020.199 - 1170 294.2938 -3153.0015 -2715.2618 -34.379257 12021.269 - 1180 292.8144 -3150.2188 -2714.6796 6.1981091 12022.338 - 1190 290.73863 -3148.3051 -2715.8534 45.604065 12023.408 - 1200 288.95729 -3146.2195 -2716.4174 84.448198 12024.479 - 1210 288.02339 -3145.0395 -2716.6265 104.70064 12025.551 - 1220 287.61805 -3144.521 -2716.7109 111.9898 12026.627 - 1230 287.0048 -3143.9793 -2717.0814 122.94615 12027.705 - 1240 285.21815 -3141.5028 -2717.2625 167.8693 12028.786 - 1250 281.93783 -3139.7536 -2720.3925 219.48651 12029.87 - 1260 278.4102 -3137.5569 -2723.4429 274.98593 12030.96 - 1270 277.51178 -3135.1012 -2722.3235 303.13053 12032.056 - 1280 281.23137 -3137.9546 -2719.6442 222.058 12033.158 - 1290 288.81463 -3142.9156 -2713.3257 76.292282 12034.265 - 1300 297.07957 -3148.5139 -2706.6306 -81.928939 12035.373 - 1310 302.4909 -3152.8862 -2702.954 -192.5329 12036.48 - 1320 303.299 -3152.2226 -2701.0883 -191.30264 12037.584 - 1330 299.6216 -3148.7225 -2703.0581 -102.34617 12038.684 - 1340 292.68709 -3144.2297 -2708.8799 38.928625 12039.782 - 1350 284.47871 -3137.2148 -2714.0743 222.05558 12040.881 - 1360 277.73098 -3131.7032 -2718.5994 371.02151 12041.985 - 1370 273.97693 -3128.9739 -2721.454 450.19571 12043.097 - 1380 273.46107 -3128.6737 -2721.9211 457.46941 12044.219 - 1390 275.9481 -3130.1003 -2719.6484 402.59532 12045.35 - 1400 280.77166 -3133.1451 -2715.5185 295.94086 12046.49 - 1410 286.58961 -3136.6705 -2710.3902 165.64988 12047.637 - 1420 292.07954 -3141.7854 -2707.3392 16.871675 12048.787 - 1430 296.06507 -3145.6379 -2705.2635 -103.94482 12049.938 - 1440 297.98974 -3147.8128 -2704.5757 -184.00404 12051.087 - 1450 298.58614 -3147.677 -2703.5527 -219.40319 12052.233 - 1460 299.06352 -3147.847 -2703.0127 -247.70783 12053.374 - 1470 299.60841 -3146.363 -2700.7182 -248.67626 12054.51 - 1480 299.38193 -3146.1444 -2700.8365 -247.94168 12055.641 - 1490 298.15569 -3146.8912 -2703.4072 -242.27005 12056.767 - 1500 296.25904 -3145.9533 -2705.2904 -206.88388 12057.888 - 1510 293.2692 -3142.2267 -2706.011 -129.8716 12059.005 - 1520 289.33575 -3138.1949 -2707.8299 -44.421911 12060.12 - 1530 286.29792 -3135.3659 -2709.5195 13.201803 12061.234 - 1540 285.99803 -3136.5647 -2711.1643 -4.8815381 12062.348 - 1550 288.30325 -3138.4075 -2709.5783 -58.187505 12063.462 - 1560 291.47861 -3139.8518 -2706.2995 -118.35109 12064.575 - 1570 294.01459 -3141.0776 -2703.7532 -170.4505 12065.686 - 1580 295.30178 -3142.5494 -2703.3103 -211.35559 12066.793 - 1590 295.70527 -3141.7829 -2701.9437 -216.861 12067.897 - 1600 295.86214 -3141.4931 -2701.4205 -222.89644 12068.995 - 1610 295.7607 -3140.0901 -2700.1684 -213.19507 12070.09 - 1620 295.0333 -3138.7467 -2699.9071 -199.5676 12071.18 - 1630 293.85253 -3137.7186 -2700.6353 -186.9756 12072.266 - 1640 292.95761 -3136.7797 -2701.0275 -180.50765 12073.348 - 1650 293.10664 -3137.1535 -2701.1796 -200.41244 12074.426 - 1660 294.4257 -3137.8812 -2699.9453 -234.7073 12075.5 - 1670 296.04188 -3140.4106 -2700.0707 -289.91576 12076.57 - 1680 296.77094 -3141.7502 -2700.3259 -322.75881 12077.633 - 1690 296.11216 -3141.7865 -2701.3421 -327.98302 12078.689 - 1700 294.39266 -3140.6323 -2702.7455 -311.10073 12079.739 - 1710 292.37569 -3141.2309 -2706.3443 -312.91598 12080.783 - 1720 290.9566 -3141.0958 -2708.3199 -315.45944 12081.819 - 1730 291.08588 -3140.8105 -2707.8424 -335.30694 12082.849 - 1740 293.20416 -3141.6237 -2705.5047 -387.8986 12083.873 - 1750 295.53491 -3142.0749 -2702.4891 -436.46613 12084.888 - 1760 295.37543 -3142.8899 -2703.5413 -460.7179 12085.894 - 1770 291.79745 -3140.2211 -2706.1945 -409.33406 12086.89 - 1780 286.05533 -3136.8543 -2711.3687 -324.39673 12087.878 - 1790 280.20808 -3130.913 -2714.1247 -207.85996 12088.858 - 1800 276.14467 -3129.4698 -2718.7255 -156.82332 12089.835 - 1810 274.64042 -3128.5014 -2719.9946 -137.40113 12090.808 - 1820 275.71222 -3127.6221 -2717.5211 -146.50467 12091.779 - 1830 278.77938 -3128.8963 -2714.2331 -198.83762 12092.746 - 1840 282.65136 -3131.6909 -2711.2684 -275.30662 12093.709 - 1850 286.4315 -3132.8343 -2706.7892 -331.16829 12094.667 - 1860 289.62433 -3135.6418 -2704.8476 -397.47659 12095.617 - 1870 292.34076 -3137.3023 -2702.4675 -445.70046 12096.559 - 1880 295.16976 -3139.4402 -2700.3975 -499.94804 12097.492 - 1890 298.12713 -3139.9665 -2696.5249 -537.6465 12098.415 - 1900 300.30524 -3141.6167 -2694.9355 -580.39465 12099.326 - 1910 300.85121 -3142.4365 -2694.9431 -598.08011 12100.224 - 1920 299.74303 -3140.3069 -2694.4619 -565.92747 12101.111 - 1930 297.6187 -3137.5505 -2694.8652 -515.91747 12101.985 - 1940 295.36658 -3135.4911 -2696.1557 -470.10034 12102.849 - 1950 293.14505 -3134.5098 -2698.4787 -435.165 12103.702 - 1960 290.60333 -3131.7114 -2699.461 -378.24657 12104.547 - 1970 287.73992 -3128.6721 -2700.6807 -320.5353 12105.383 - 1980 285.81172 -3126.9914 -2701.8682 -292.30888 12106.213 - 1990 286.25534 -3126.6992 -2700.9161 -309.82267 12107.037 - 2000 289.5053 -3128.1169 -2697.4997 -380.01418 12107.853 - 2010 294.27562 -3131.198 -2693.4853 -486.9696 12108.662 - 2020 298.49177 -3134.5176 -2690.5337 -591.42178 12109.461 - 2030 300.80364 -3135.7513 -2688.3287 -649.74196 12110.247 - 2040 300.64035 -3136.3096 -2689.1299 -669.68947 12111.019 - 2050 298.17279 -3134.0921 -2690.5827 -629.47192 12111.777 - 2060 294.32975 -3130.9784 -2693.1852 -560.41603 12112.522 - 2070 290.35707 -3127.3739 -2695.4898 -480.84888 12113.255 - 2080 286.90316 -3124.5593 -2697.8126 -414.19643 12113.977 - 2090 284.64359 -3122.9033 -2699.5175 -373.11862 12114.691 - 2100 284.19392 -3122.9987 -2700.2818 -370.3552 12115.396 - 2110 285.13154 -3122.9493 -2698.8377 -381.56993 12116.094 - 2120 286.2664 -3123.1786 -2697.379 -402.37494 12116.784 - 2130 287.02456 -3123.5169 -2696.5896 -425.34747 12117.465 - 2140 287.58489 -3125.1522 -2697.3915 -463.9099 12118.137 - 2150 288.16512 -3124.8267 -2696.2029 -481.85844 12118.799 - 2160 288.67846 -3124.3198 -2694.9325 -497.59562 12119.451 - 2170 289.56257 -3124.6171 -2693.9147 -523.40755 12120.092 - 2180 291.16579 -3125.5869 -2692.4999 -558.92341 12120.722 - 2190 293.0601 -3128.4833 -2692.5786 -610.64396 12121.341 - 2200 293.77289 -3131.0193 -2694.0544 -638.52562 12121.946 - 2210 292.02389 -3129.2069 -2694.8435 -586.62254 12122.537 - 2220 287.76868 -3126.4369 -2698.4028 -494.35545 12123.116 - 2230 282.56873 -3121.9119 -2701.6123 -371.40901 12123.685 - 2240 278.58667 -3118.9576 -2704.581 -278.78214 12124.246 - 2250 277.31937 -3117.9097 -2705.4181 -237.16691 12124.8 - 2260 278.91691 -3119.4017 -2704.5339 -255.09953 12125.35 - 2270 282.19538 -3123.3362 -2703.5919 -319.97976 12125.894 - 2280 285.74303 -3125.6281 -2700.607 -371.69919 12126.431 - 2290 288.53968 -3129.3254 -2700.1445 -430.91961 12126.961 - 2300 289.8964 -3131.0197 -2699.8207 -452.09546 12127.481 - 2310 289.42678 -3129.7645 -2699.2641 -421.58954 12127.992 - 2320 287.24799 -3126.968 -2699.7084 -358.77379 12128.494 - 2330 284.02714 -3124.9636 -2702.4947 -298.4756 12128.988 - 2340 280.27404 -3122.5634 -2705.677 -235.92035 12129.476 - 2350 276.51066 -3118.7084 -2707.4197 -166.60765 12129.959 - 2360 274.16993 -3116.9725 -2709.1656 -143.15038 12130.438 - 2370 275.01216 -3118.4079 -2709.3482 -190.0202 12130.914 - 2380 278.94225 -3120.5806 -2705.6751 -273.3472 12131.386 - 2390 283.16518 -3123.7588 -2702.5721 -366.61323 12131.852 - 2400 285.16075 -3123.5505 -2699.3955 -397.03228 12132.311 - 2410 285.41882 -3123.2199 -2698.681 -403.09261 12132.761 - 2420 286.32623 -3124.9548 -2699.0662 -431.44445 12133.202 - 2430 289.00841 -3127.0995 -2697.2214 -476.17006 12133.635 - 2440 291.96036 -3129.5767 -2695.3078 -523.72031 12134.057 - 2450 292.89159 -3129.7437 -2694.0897 -526.27219 12134.468 - 2460 291.02653 -3126.6337 -2693.7538 -468.15868 12134.868 - 2470 287.33467 -3122.811 -2695.4225 -388.80824 12135.258 - 2480 283.66637 -3119.6646 -2697.7323 -321.78523 12135.64 - 2490 281.40537 -3118.8915 -2700.3223 -300.22931 12136.015 - 2500 281.20944 -3118.0881 -2699.8104 -305.24764 12136.383 - 2510 283.16143 -3119.4181 -2698.2369 -361.48663 12136.745 - 2520 286.73523 -3122.8829 -2696.386 -462.43002 12137.099 - 2530 290.87166 -3126.3729 -2693.7233 -571.2852 12137.444 - 2540 294.6614 -3128.5454 -2690.2589 -658.16552 12137.776 - 2550 297.30121 -3130.7749 -2688.5619 -724.42753 12138.094 - 2560 297.75906 -3132.4219 -2689.5278 -749.71692 12138.397 - 2570 295.62828 -3131.4666 -2691.7419 -709.07661 12138.684 - 2580 291.98208 -3128.0628 -2693.7615 -617.83869 12138.955 - 2590 288.62158 -3124.6111 -2695.3083 -524.00903 12139.214 - 2600 286.97467 -3122.7129 -2695.8598 -464.77305 12139.461 - 2610 287.79842 -3123.8505 -2695.7722 -467.27724 12139.698 - 2620 290.98798 -3126.2335 -2693.411 -511.29025 12139.925 - 2630 294.98521 -3129.6161 -2690.848 -578.06568 12140.142 - 2640 297.1711 -3128.6101 -2686.5906 -580.78884 12140.346 - 2650 295.43754 -3127.9523 -2688.5114 -551.30716 12140.537 - 2660 290.53862 -3122.5589 -2690.4048 -442.08705 12140.717 - 2670 285.62247 -3119.784 -2694.9422 -363.26468 12140.887 - 2680 282.87182 -3116.9259 -2696.1755 -307.31846 12141.049 - 2690 282.02435 -3116.0196 -2696.5297 -295.27172 12141.205 - 2700 282.20358 -3115.0924 -2695.3359 -295.71133 12141.355 - 2710 283.02467 -3113.9869 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315.65372 -3141.6506 -2672.1396 -136.64031 12050.142 + 3380 308.56753 -3136.5491 -2677.5783 7.3866562 12050.737 + 3390 303.56937 -3132.7321 -2681.1957 116.00309 12051.332 + 3400 302.75633 -3131.0898 -2680.7627 153.68697 12051.929 + 3410 306.26778 -3133.9506 -2678.4005 91.985149 12052.53 + 3420 311.65871 -3138.4799 -2674.9112 -15.751352 12053.133 + 3430 316.323 -3142.1209 -2671.6144 -114.62141 12053.735 + 3440 319.32023 -3143.4531 -2668.4885 -176.71384 12054.336 + 3450 321.02054 -3142.858 -2665.3643 -204.52954 12054.934 + 3460 320.86352 -3143.9021 -2666.642 -230.59152 12055.527 + 3470 317.81521 -3141.6786 -2668.9526 -191.56561 12056.116 + 3480 312.51929 -3136.752 -2671.9032 -101.58602 12056.7 + 3490 308.10327 -3136.5054 -2678.2251 -72.843615 12057.283 + 3500 308.13753 -3136.2438 -2677.9126 -85.824876 12057.865 + 3510 313.03499 -3138.2221 -2672.6063 -167.9092 12058.445 + 3520 319.91997 -3141.2784 -2665.4216 -280.02335 12059.021 + 3530 326.03387 -3144.6082 -2659.6575 -385.09651 12059.592 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12068.295 + 3710 300.83899 -3132.8056 -2685.3304 -8.5560538 12068.795 + 3720 303.59548 -3135.2872 -2683.712 -83.234058 12069.295 + 3730 307.86069 -3136.7221 -2678.8026 -161.2591 12069.793 + 3740 312.75046 -3139.3856 -2674.193 -255.31925 12070.288 + 3750 316.6196 -3143.0457 -2672.098 -343.81735 12070.778 + 3760 317.71822 -3143.3196 -2670.7378 -361.62059 12071.261 + 3770 315.37251 -3140.5207 -2671.428 -306.58418 12071.736 + 3780 310.42752 -3136.6945 -2674.9571 -209.75681 12072.205 + 3790 303.94323 -3131.9245 -2679.832 -88.152374 12072.671 + 3800 297.30587 -3128.754 -2686.534 12.347233 12073.134 + 3810 292.83413 -3125.421 -2689.8524 116.8258 12073.598 + 3820 292.96429 -3125.0237 -2689.2615 112.77709 12074.065 + 3830 298.07568 -3127.7152 -2684.3502 24.138758 12074.534 + 3840 304.76552 -3132.3413 -2679.0257 -102.7168 12075.004 + 3850 309.27168 -3136.4335 -2676.4153 -203.85808 12075.472 + 3860 311.21883 -3137.7471 -2674.8327 -248.7521 12075.937 + 3870 312.56959 -3137.1868 -2672.2632 -264.6333 12076.396 + 3880 314.22789 -3140.2735 -2672.8833 -319.85059 12076.849 + 3890 315.65672 -3142.2757 -2672.7602 -357.68243 12077.296 + 3900 316.0227 -3143.6377 -2673.5778 -376.03409 12077.736 + 3910 314.93972 -3142.6361 -2674.1871 -352.49827 12078.168 + 3920 312.78247 -3139.8033 -2674.5631 -295.2431 12078.593 + 3930 309.97496 -3137.6847 -2676.6204 -234.86602 12079.011 + 3940 306.31796 -3134.8187 -2679.1939 -157.83829 12079.425 + 3950 302.31368 -3131.4401 -2681.7714 -73.754819 12079.836 + 3960 298.70143 -3128.8692 -2684.5735 -6.4257907 12080.245 + 3970 296.07365 -3127.9356 -2687.5485 28.648703 12080.655 + 3980 295.10896 -3128.4717 -2689.5195 25.172987 12081.065 + 3990 296.40855 -3129.859 -2688.9737 -15.712752 12081.476 + 4000 299.64713 -3132.2597 -2686.5573 -90.148021 12081.886 + 4010 303.56281 -3134.6271 -2683.1004 -173.40151 12082.296 + 4020 306.79667 -3136.3686 -2680.0318 -243.59027 12082.701 + 4030 308.40401 -3136.0079 -2677.2803 -271.82152 12083.102 + 4040 308.23571 -3133.043 -2674.5657 -249.02094 12083.497 + 4050 306.91343 -3131.7428 -2675.2323 -225.39083 12083.888 + 4060 305.0299 -3130.5623 -2676.8534 -189.76022 12084.273 + 4070 303.25777 -3129.7265 -2678.6535 -151.10942 12084.655 + 4080 302.13734 -3128.5771 -2679.1707 -106.77371 12085.034 + 4090 301.19051 -3128.0795 -2680.0814 -66.544944 12085.411 + 4100 299.87121 -3127.3102 -2681.2745 -19.21176 12085.786 + 4110 298.85269 -3129.1484 -2684.6277 -35.074226 12086.161 + 4120 299.26887 -3130.2865 -2685.1468 -34.052925 12086.536 + 4130 300.49574 -3130.8035 -2683.8389 -43.37618 12086.91 + 4140 301.50321 -3131.5621 -2683.0989 -63.349833 12087.283 + 4150 301.83429 -3131.06 -2682.1044 -73.300751 12087.655 + 4160 302.58903 -3131.6424 -2681.5641 -107.88395 12088.026 + 4170 305.3615 -3132.9824 -2678.7803 -175.22863 12088.394 + 4180 310.19762 -3135.2459 -2673.8505 -273.77813 12088.759 + 4190 315.47001 -3138.0795 -2668.8418 -381.55193 12089.118 + 4200 319.63672 -3141.8506 -2666.4152 -485.44338 12089.47 + 4210 322.07146 -3144.5426 -2665.4857 -552.86884 12089.811 + 4220 322.27589 -3147.3837 -2668.0228 -592.43018 12090.141 + 4230 320.09018 -3146.1835 -2670.0736 -560.25784 12090.458 + 4240 316.35088 -3143.1057 -2672.5578 -491.42907 12090.763 + 4250 312.64908 -3141.2423 -2676.2005 -437.60037 12091.059 + 4260 310.22612 -3140.8048 -2679.3669 -413.25419 12091.345 + 4270 308.93429 -3138.7958 -2679.2794 -384.56868 12091.622 + 4280 307.99457 -3137.165 -2679.0464 -362.20806 12091.891 + 4290 306.5131 -3135.6806 -2679.7656 -333.09945 12092.153 + 4300 303.98017 -3132.2766 -2680.1292 -267.20645 12092.408 + 4310 299.85627 -3132.2646 -2686.2511 -185.41241 12092.658 + 4320 293.89486 -3128.5491 -2691.4028 -67.150697 12092.903 + 4330 287.36564 -3123.5002 -2696.0656 72.562604 12093.148 + 4340 281.94103 -3118.0672 -2698.7013 200.19066 12093.394 + 4350 279.12288 -3115.0478 -2699.8736 265.71204 12093.645 + 4360 279.91475 -3115.5623 -2699.2103 247.26544 12093.901 + 4370 284.07329 -3117.9883 -2695.4508 166.37983 12094.162 + 4380 290.091 -3122.4191 -2690.9308 37.637998 12094.427 + 4390 296.48186 -3126.8594 -2685.8651 -98.276949 12094.694 + 4400 302.27271 -3130.9992 -2681.3915 -221.50713 12094.958 + 4410 307.08283 -3136.156 -2679.3935 -363.92073 12095.217 + 4420 309.58516 -3137.7213 -2677.2369 -407.23266 12095.469 + 4430 308.63689 -3136.5985 -2677.5245 -379.8398 12095.712 + 4440 305.0146 -3135.3138 -2681.6277 -320.35226 12095.948 + 4450 301.02386 -3131.932 -2684.1818 -232.10677 12096.176 + 4460 298.28516 -3131.2669 -2687.5903 -186.61043 12096.4 + 4470 296.95844 -3131.8586 -2690.1554 -172.78163 12096.62 + 4480 296.41038 -3132.2046 -2691.3166 -171.14183 12096.836 + 4490 296.72664 -3132.2345 -2690.8761 -180.78238 12097.049 + 4500 298.46824 -3133.9188 -2689.9699 -225.98782 12097.258 + 4510 301.27763 -3136.0917 -2687.9641 -288.49594 12097.462 + 4520 303.8495 -3137.702 -2685.7489 -344.25621 12097.661 + 4530 305.35188 -3136.8551 -2682.6673 -363.01026 12097.852 + 4540 305.66834 -3136.759 -2682.1005 -379.87254 12098.035 + 4550 305.66907 -3138.2822 -2683.6226 -415.05984 12098.211 + 4560 307.0143 -3139.8295 -2683.169 -464.79736 12098.378 + 4570 310.36924 -3142.3902 -2680.7395 -543.90903 12098.535 + 4580 314.5999 -3145.834 -2677.8905 -639.77322 12098.68 + 4590 317.96497 -3149.1998 -2676.251 -723.88612 12098.812 + 4600 319.36618 -3149.8765 -2674.8435 -756.27811 12098.929 + 4610 318.75106 -3148.0922 -2673.9742 -738.13317 12099.029 + 4620 316.30568 -3146.604 -2676.1233 -701.87895 12099.114 + 4630 312.20759 -3146.4577 -2682.0726 -663.06808 12099.184 + 4640 307.17047 -3143.6801 -2686.7873 -589.7951 12099.239 + 4650 302.96866 -3140.7005 -2690.0576 -526.86559 12099.283 + 4660 301.61901 -3141.0363 -2692.4009 -530.58166 12099.314 + 4670 303.80709 -3142.0108 -2690.1208 -574.18511 12099.335 + 4680 307.56577 -3145.6704 -2688.1896 -658.14064 12099.342 + 4690 309.87188 -3148.4442 -2687.5332 -714.05667 12099.336 + 4700 309.61756 -3147.3196 -2686.7869 -696.8596 12099.315 + 4710 307.75995 -3144.4155 -2686.6459 -638.1485 12099.279 + 4720 305.37398 -3143.639 -2689.4183 -593.1022 12099.229 + 4730 302.92073 -3141.3687 -2690.7971 -531.82555 12099.167 + 4740 301.23679 -3139.1131 -2691.0462 -483.0381 12099.093 + 4750 301.23998 -3138.0401 -2689.9685 -468.72592 12099.009 + 4760 302.85568 -3136.9153 -2686.4404 -474.45849 12098.915 + 4770 305.18186 -3138.6548 -2684.7199 -522.6055 12098.811 + 4780 307.00146 -3140.3072 -2683.6658 -568.98579 12098.695 + 4790 307.8172 -3141.2603 -2683.4056 -599.79597 12098.568 + 4800 307.94704 -3142.395 -2684.3471 -624.17815 12098.427 + 4810 307.16923 -3142.2184 -2685.3275 -593.18514 12098.274 + 4820 305.05762 -3139.6269 -2685.8768 -547.01268 12098.107 + 4830 302.07485 -3135.8789 -2686.5654 -477.41834 12097.929 + 4840 299.68541 -3134.9292 -2689.1698 -440.80353 12097.741 + 4850 298.34987 -3134.3501 -2690.5773 -417.98447 12097.543 + 4860 296.99298 -3132.8363 -2691.0818 -385.01494 12097.336 + 4870 293.92598 -3130.2116 -2693.0189 -323.71387 12097.121 + 4880 288.65311 -3128.2193 -2698.8696 -249.45926 12096.899 + 4890 282.97027 -3125.007 -2704.1102 -161.93597 12096.671 + 4900 280.21575 -3122.8614 -2706.0617 -118.56654 12096.44 + 4910 282.56422 -3125.0097 -2704.7168 -201.6575 12096.206 + 4920 288.92237 -3130.1005 -2700.3504 -336.8392 12095.967 + 4930 296.84644 -3133.9252 -2692.3886 -479.5295 12095.721 + 4940 304.37797 -3138.1365 -2685.3974 -623.46829 12095.465 + 4950 310.19395 -3143.7828 -2682.3928 -761.19482 12095.195 + 4960 313.84791 -3146.9973 -2680.1723 -842.62578 12094.909 + 4970 315.40211 -3148.7432 -2679.6065 -876.34092 12094.605 + 4980 314.70747 -3146.5488 -2678.4453 -833.90687 12094.282 + 4990 311.68379 -3145.3534 -2681.7473 -772.68638 12093.941 + 5000 307.19734 -3141.9533 -2685.0206 -672.07843 12093.584 +Loop time of 1.61533 on 1 procs for 5000 steps with 500 atoms -Performance: 278.312 ns/day, 0.086 hours/ns, 3221.203 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 267.437 ns/day, 0.090 hours/ns, 3095.335 timesteps/s +98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.4894 | 2.4894 | 2.4894 | 0.0 | 80.19 -Bond | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.02 -Neigh | 0.050449 | 0.050449 | 0.050449 | 0.0 | 1.63 -Comm | 0.088304 | 0.088304 | 0.088304 | 0.0 | 2.84 -Output | 0.008996 | 0.008996 | 0.008996 | 0.0 | 0.29 -Modify | 0.34342 | 0.34342 | 0.34342 | 0.0 | 11.06 -Other | | 0.1231 | | | 3.97 +Pair | 1.3187 | 1.3187 | 1.3187 | 0.0 | 81.64 +Bond | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.03 +Neigh | 0.024624 | 0.024624 | 0.024624 | 0.0 | 1.52 +Comm | 0.046152 | 0.046152 | 0.046152 | 0.0 | 2.86 +Output | 0.0049086 | 0.0049086 | 0.0049086 | 0.0 | 0.30 +Modify | 0.18126 | 0.18126 | 0.18126 | 0.0 | 11.22 +Other | | 0.03922 | | | 2.43 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1606 ave 1606 max 1606 min +Nghost: 1592 ave 1592 max 1592 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 14592 ave 14592 max 14592 min +Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 14592 -Ave neighs/atom = 29.184 +Total # of neighbors = 14649 +Ave neighs/atom = 29.298 Ave special neighs/atom = 0 -Neighbor list builds = 54 +Neighbor list builds = 25 Dangerous builds = 0 #write_data lj-out.data -Total wall time: 0:00:03 +Total wall time: 0:00:01 diff --git a/examples/USER/misc/grem/lj-temper/log.lammps.3 b/examples/USER/misc/grem/lj-temper/log.lammps.3 index 042130d52a..4243f2b845 100644 --- a/examples/USER/misc/grem/lj-temper/log.lammps.3 +++ b/examples/USER/misc/grem/lj-temper/log.lammps.3 @@ -1,9 +1,9 @@ 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 lambda world 400 405 410 415 +variable rep world 0 1 2 3 +#variable walker world 1 0 2 3 variable T0 equal 300.0 variable press equal 0.0 @@ -35,11 +35,11 @@ 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 +fix fxgREM all grem 415 -.01 -30000 fxnpt thermo_modify press fxgREM_press -grem 10000 1000 ${lambda} fxgREM fxnpt 10294 98392 -grem 10000 1000 430 fxgREM fxnpt 10294 98392 +grem 5000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} +grem 5000 100 415 fxgREM fxnpt 10294 98392 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 10 steps, check yes @@ -49,1035 +49,535 @@ Neighbor list info ... 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 12201.26 - 2390 296.24791 -3116.8002 -2676.1538 -1093.0415 12201.678 - 2400 290.4768 -3111.0437 -2678.9815 -948.7079 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12005.062 + 4930 315.44354 -3150.3681 -2681.1697 240.06516 12004.769 + 4940 309.55912 -3146.6943 -2686.2486 354.26348 12004.481 + 4950 302.16322 -3143.2351 -2693.7902 475.29996 12004.201 + 4960 295.55493 -3139.0282 -2699.4126 586.22239 12003.931 + 4970 292.50844 -3137.5384 -2702.4543 620.20273 12003.673 + 4980 294.37852 -3140.1443 -2702.2785 550.93838 12003.427 + 4990 299.93164 -3143.0568 -2696.9312 435.98858 12003.194 + 5000 306.2746 -3148.5255 -2692.9652 283.91016 12002.969 +Loop time of 1.61538 on 1 procs for 5000 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 +Performance: 267.430 ns/day, 0.090 hours/ns, 3095.256 timesteps/s +100.0% 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 +Pair | 1.3043 | 1.3043 | 1.3043 | 0.0 | 80.74 +Bond | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.03 +Neigh | 0.025252 | 0.025252 | 0.025252 | 0.0 | 1.56 +Comm | 0.046347 | 0.046347 | 0.046347 | 0.0 | 2.87 +Output | 0.004765 | 0.004765 | 0.004765 | 0.0 | 0.29 +Modify | 0.17845 | 0.17845 | 0.17845 | 0.0 | 11.05 +Other | | 0.05587 | | | 3.46 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 +Nghost: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 14607 ave 14607 max 14607 min +Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 14607 -Ave neighs/atom = 29.214 +Total # of neighbors = 14730 +Ave neighs/atom = 29.46 Ave special neighs/atom = 0 -Neighbor list builds = 55 +Neighbor list builds = 26 Dangerous builds = 0 #write_data lj-out.data -Total wall time: 0:00:03 +Total wall time: 0:00:01