diff --git a/examples/USER/misc/grem/lj-temper/.gitignore b/examples/USER/misc/grem/lj-temper/.gitignore deleted file mode 100644 index f1c803002c..0000000000 --- a/examples/USER/misc/grem/lj-temper/.gitignore +++ /dev/null @@ -1,3 +0,0 @@ -/run.sh -/screen.* -/log.lammps.* diff --git a/examples/USER/misc/grem/lj-temper/0/log.lammps.0 b/examples/USER/misc/grem/lj-temper/0/log.lammps.0 index b2eabdb228..d2058eb28e 100644 --- a/examples/USER/misc/grem/lj-temper/0/log.lammps.0 +++ b/examples/USER/misc/grem/lj-temper/0/log.lammps.0 @@ -1,8 +1,10 @@ +print "This is replica: ${rep}" +This is replica: 0 read_data ${rep}/lj.data read_data 0/lj.data orthogonal box = (1.27034 1.27034 1.27034) to (23.7297 23.7297 23.7297) - 1 by 2 by 2 MPI processor grid + 1 by 1 by 1 MPI processor grid reading atoms ... 500 atoms reading velocities ... @@ -27,8 +29,8 @@ fix fxgREM all grem ${lambda} -.03 -30000 fxnpt fix fxgREM all grem 900 -.03 -30000 fxnpt thermo_modify press fxgREM_press -grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} -grem 10000 100 900 fxgREM fxnpt 10294 98392 +temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} +temper/grem 10000 100 900 fxgREM fxnpt 10294 98392 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 10 steps, check yes @@ -36,7 +38,7 @@ Neighbor list info ... master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5 -> bins = 7 7 7 -Memory usage per processor = 5.34332 Mbytes +Memory usage per processor = 5.38195 Mbytes Step Temp PotEng TotEng Press Volume 0 299.42262 -3416.9 -2971.5315 134.01052 11328.967 10 305.01315 -3419.0863 -2965.4023 52.103984 11328.968 @@ -479,594 +481,594 @@ Step Temp PotEng TotEng Press Volume 4380 309.61774 -3417.4034 -2956.8704 7.476666 11336.577 4390 309.77161 -3417.9971 -2957.2353 -7.93312 11336.828 4400 309.92843 -3418.5966 -2957.6015 -19.835049 11337.08 - 4410 308.17203 -3416.4271 -2958.0445 84.907054 11337.332 - 4420 302.72822 -3412.4657 -2962.1805 185.3022 11337.585 - 4430 294.82946 -3407.8018 -2969.2654 314.34032 11337.843 - 4440 286.88506 -3405.219 -2978.4993 413.31325 11338.106 - 4450 282.4953 -3403.8223 -2983.6319 459.7302 11338.378 - 4460 283.9148 -3405.3928 -2983.091 418.28387 11338.658 - 4470 288.89517 -3408.2878 -2978.5781 330.47451 11338.946 - 4480 292.55808 -3409.6587 -2974.5007 274.11826 11339.241 - 4490 292.29228 -3409.8949 -2975.1323 271.94119 11339.541 - 4500 288.60414 -3408.4868 -2979.21 326.13805 11339.847 - 4510 283.83646 -3405.0322 -2982.8469 418.1044 11340.159 - 4520 280.7637 -3402.2569 -2984.6422 487.76442 11340.479 - 4530 280.59804 -3402.1479 -2984.7796 498.15408 11340.809 - 4540 282.88497 -3404.7149 -2983.9449 450.46498 11341.148 - 4550 287.02736 -3405.8151 -2978.8836 399.89466 11341.496 - 4560 291.8654 -3406.906 -2972.7783 342.53707 11341.852 - 4570 296.14855 -3409.1369 -2968.6384 280.33378 11342.214 - 4580 299.26058 -3409.7935 -2964.666 250.1038 11342.583 - 4590 301.6568 -3410.8403 -2962.1486 224.29426 11342.956 - 4600 303.79711 -3411.2165 -2959.3413 209.23353 11343.333 - 4610 307.11258 -3413.0104 -2956.2037 103.90567 11343.715 - 4620 311.34335 -3415.0034 -2951.9038 39.433396 11344.098 - 4630 313.8929 -3416.4078 -2949.5159 -13.69292 11344.482 - 4640 314.4616 -3416.9357 -2949.1979 -42.029499 11344.867 - 4650 313.91505 -3417.1599 -2950.2351 -53.382013 11345.251 - 4660 312.69827 -3416.6531 -2951.5381 -43.373662 11345.634 - 4670 311.0105 -3415.643 -2953.0385 -19.518958 11346.017 - 4680 309.86379 -3416.093 -2955.1941 -15.497175 11346.4 - 4690 309.39437 -3414.9167 -2954.7161 -0.39313279 11346.783 - 4700 309.14447 -3414.6424 -2954.8134 0.40205922 11347.166 - 4710 308.22692 -3413.3719 -2954.9077 17.282031 11347.549 - 4720 305.50175 -3411.1851 -2956.7744 60.79143 11347.933 - 4730 300.91552 -3408.5805 -2960.9915 125.25923 11348.318 - 4740 296.65981 -3405.6211 -2964.3621 190.90346 11348.706 - 4750 295.66244 -3405.7592 -2965.9837 191.03514 11349.098 - 4760 299.48507 -3407.6824 -2962.221 127.03153 11349.494 - 4770 306.37733 -3411.5579 -2955.8449 13.04517 11349.892 - 4780 312.02802 -3415.7267 -2951.6087 -95.516176 11350.291 - 4790 313.69557 -3417.3468 -2950.7484 -137.6056 11350.688 - 4800 311.22298 -3416.0752 -2953.1546 -104.76682 11351.083 - 4810 306.12736 -3413.474 -2958.1328 -28.00554 11351.477 - 4820 300.47151 -3410.8535 -2963.9249 54.992556 11351.87 - 4830 296.51648 -3408.7066 -2967.6608 114.44394 11352.265 - 4840 296.06107 -3407.5439 -2967.1754 125.57317 11352.662 - 4850 300.11268 -3408.0085 -2961.6136 72.507301 11353.061 - 4860 307.46863 -3412.5187 -2955.1824 -60.197805 11353.463 - 4870 314.22532 -3416.3316 -2948.9453 -180.59677 11353.863 - 4880 316.36994 -3417.1457 -2946.5694 -225.72356 11354.26 - 4890 313.49022 -3417.1174 -2950.8244 -210.77206 11354.654 - 4900 307.6322 -3415.5777 -2957.9981 -144.51212 11355.044 - 4910 300.73008 -3412.3945 -2965.0813 23.183337 11355.432 - 4920 293.44498 -3408.9868 -2972.5097 139.99278 11355.82 - 4930 288.01352 -3406.0889 -2977.6906 234.84494 11356.212 - 4940 284.60647 -3403.7935 -2980.463 298.29869 11356.608 - 4950 283.01804 -3403.0316 -2982.0637 316.8654 11357.01 - 4960 284.29946 -3403.3386 -2980.4647 288.04813 11357.419 - 4970 289.2187 -3405.4036 -2975.2127 202.55434 11357.833 - 4980 296.08055 -3407.6264 -2967.229 100.08438 11358.251 - 4990 301.58995 -3409.8887 -2961.2966 15.056397 11358.671 - 5000 302.99151 -3411.4417 -2960.7648 -17.855703 11359.092 - 5010 301.09782 -3409.5402 -2961.68 -40.095246 11359.513 - 5020 299.78421 -3408.7261 -2962.8198 -18.408192 11359.933 - 5030 301.25545 -3409.5873 -2961.4927 -39.141983 11360.352 - 5040 305.77424 -3414.1004 -2959.2844 -127.36509 11360.772 - 5050 310.85204 -3416.1363 -2953.7674 -193.25518 11361.189 - 5060 313.15998 -3417.2949 -2951.4931 -230.69216 11361.603 - 5070 311.25492 -3416.1782 -2953.2101 -213.28987 11362.013 - 5080 306.78815 -3412.7099 -2956.3858 -151.65361 11362.42 - 5090 302.81837 -3411.998 -2961.5786 -124.99441 11362.824 - 5100 300.6321 -3410.4802 -2963.3127 -102.16511 11363.225 - 5110 300.19721 -3410.5098 -2963.9892 -109.99459 11363.625 - 5120 301.73739 -3411.1491 -2962.3376 -138.2558 11364.023 - 5130 304.96776 -3412.2496 -2958.6332 -182.14195 11364.419 - 5140 307.72992 -3413.114 -2955.3891 -218.76451 11364.812 - 5150 307.8038 -3412.2195 -2954.3847 -216.82716 11365.201 - 5160 305.40617 -3410.8587 -2956.5901 -195.24957 11365.586 - 5170 302.75622 -3410.1588 -2959.8318 -182.33968 11365.967 - 5180 301.21086 -3410.2855 -2962.2571 -190.85828 11366.346 - 5190 301.26844 -3410.5681 -2962.4541 -215.00192 11366.721 - 5200 303.41626 -3412.3051 -2960.9964 -269.07063 11367.092 - 5210 307.65601 -3414.0522 -2956.4372 -329.42726 11367.459 - 5220 311.67892 -3415.6898 -2952.091 -373.73303 11367.82 - 5230 312.12175 -3414.9827 -2950.7253 -352.96916 11368.174 - 5240 307.63897 -3411.9092 -2954.3195 -262.24405 11368.522 - 5250 300.13721 -3408.7531 -2962.3218 -151.42998 11368.865 - 5260 294.30654 -3406.8399 -2969.0812 -78.071379 11369.205 - 5270 294.47913 -3405.7375 -2967.7221 -72.767495 11369.544 - 5280 301.2759 -3407.8582 -2959.7331 -164.05274 11369.882 - 5290 310.74729 -3411.0774 -2948.8644 -292.35311 11370.217 - 5300 317.33264 -3414.0162 -2942.008 -395.06875 11370.546 - 5310 317.89106 -3415.4769 -2942.638 -431.20769 11370.869 - 5320 313.51117 -3413.3785 -2947.0544 -383.48777 11371.183 - 5330 307.79681 -3409.8179 -2951.9934 -304.55633 11371.491 - 5340 304.14859 -3407.8355 -2955.4375 -258.72192 11371.793 - 5350 304.02809 -3410.0109 -2957.7922 -289.04121 11372.091 - 5360 306.57683 -3411.1711 -2955.1613 -330.281 11372.383 - 5370 309.82608 -3411.6347 -2950.7918 -369.01365 11372.669 - 5380 311.78498 -3411.5771 -2947.8205 -389.27084 11372.948 - 5390 311.55131 -3412.1168 -2948.7078 -394.27974 11373.22 - 5400 309.50663 -3410.5576 -2950.1899 -353.07692 11373.486 - 5410 306.35165 -3409.4894 -2953.8145 -300.77041 11373.744 - 5420 302.20656 -3408.3127 -2958.8033 -234.84529 11373.997 - 5430 297.4166 -3404.9707 -2962.5861 -140.49735 11374.246 - 5440 294.04181 -3403.3982 -2966.0333 -85.610569 11374.493 - 5450 294.98014 -3404.1415 -2965.3809 -102.37628 11374.737 - 5460 301.0446 -3407.0872 -2959.3061 -194.27813 11374.98 - 5470 309.25325 -3411.2548 -2951.2641 -322.35345 11375.22 - 5480 315.08028 -3415.0081 -2946.3501 -426.68572 11375.454 - 5490 315.80917 -3415.7798 -2946.0376 -450.43096 11375.68 - 5500 311.13737 -3413.9409 -2951.1476 -393.15902 11375.898 - 5510 302.9663 -3410.3293 -2959.6899 -283.59169 11376.108 - 5520 295.4864 -3406.2819 -2966.7683 -175.56837 11376.314 - 5530 293.04631 -3404.9259 -2969.0417 -143.66591 11376.516 - 5540 296.97535 -3407.0594 -2965.3311 -210.55743 11376.715 - 5550 304.95548 -3410.326 -2956.7278 -330.24127 11376.911 - 5560 312.89114 -3414.3669 -2948.965 -462.7227 11377.101 - 5570 317.30258 -3416.8826 -2944.9191 -546.89824 11377.282 - 5580 316.5456 -3416.7744 -2945.9368 -551.43704 11377.452 - 5590 311.61286 -3415.0716 -2951.5711 -492.60814 11377.613 - 5600 305.14078 -3411.6728 -2957.7991 -390.22915 11377.765 - 5610 299.36302 -3409.4179 -2964.1381 -299.46996 11377.909 - 5620 295.43007 -3408.3625 -2968.9326 -234.86631 11378.047 - 5630 293.5326 -3405.5783 -2968.9708 -169.01928 11378.182 - 5640 293.21485 -3404.6463 -2968.5114 -141.69733 11378.313 - 5650 293.18356 -3403.9894 -2967.901 -127.30351 11378.441 - 5660 292.80006 -3403.8137 -2968.2958 -124.67103 11378.567 - 5670 293.27153 -3404.8556 -2968.6364 -149.98505 11378.691 - 5680 295.97744 -3406.2412 -2965.9972 -200.20619 11378.813 - 5690 299.67646 -3407.8686 -2962.1226 -261.16596 11378.93 - 5700 301.52423 -3409.6113 -2961.1169 -308.46639 11379.043 - 5710 301.11217 -3409.1521 -2961.2706 -309.85701 11379.15 - 5720 301.15534 -3409.585 -2961.6393 -319.39318 11379.251 - 5730 303.69888 -3410.6285 -2958.8994 -347.29958 11379.346 - 5740 306.94703 -3411.112 -2954.5516 -370.69419 11379.435 - 5750 308.69793 -3412.149 -2952.9842 -391.2593 11379.517 - 5760 309.38804 -3412.3888 -2952.1975 -400.1649 11379.592 - 5770 310.83047 -3412.3514 -2950.0146 -417.35687 11379.659 - 5780 313.13174 -3413.8071 -2948.0474 -463.03031 11379.718 - 5790 314.62256 -3414.4571 -2946.4799 -495.92095 11379.768 - 5800 314.78467 -3414.302 -2946.0836 -506.47706 11379.809 - 5810 314.50912 -3414.194 -2946.3855 -504.7785 11379.841 - 5820 313.03805 -3413.4804 -2947.86 -476.25168 11379.863 - 5830 308.30371 -3411.6327 -2953.0542 -404.53107 11379.876 - 5840 301.57328 -3409.4334 -2960.866 -312.94944 11379.881 - 5850 296.98551 -3406.746 -2965.0026 -234.26375 11379.881 - 5860 297.08186 -3406.8266 -2964.9399 -227.30424 11379.876 - 5870 300.72449 -3409.1009 -2961.796 -277.18837 11379.866 - 5880 304.4627 -3410.2438 -2957.3786 -316.90154 11379.852 - 5890 305.13874 -3410.0963 -2956.2256 -318.51058 11379.831 - 5900 302.35613 -3409.9026 -2960.1708 -291.68279 11379.805 - 5910 298.54003 -3407.6079 -2963.5522 -230.57537 11379.773 - 5920 296.51006 -3407.4053 -2966.369 -207.61149 11379.737 - 5930 297.1789 -3408.4359 -2966.4048 -222.34533 11379.697 - 5940 299.09632 -3410.3671 -2965.484 -261.84254 11379.652 - 5950 300.57366 -3411.285 -2964.2045 -291.69785 11379.603 - 5960 301.45804 -3412.8228 -2964.4268 -328.6154 11379.548 - 5970 303.11572 -3413.3072 -2962.4455 -360.53236 11379.487 - 5980 306.27062 -3413.7651 -2958.2108 -400.53266 11379.419 - 5990 309.11387 -3414.9887 -2955.2053 -442.09844 11379.343 - 6000 309.32492 -3414.7417 -2954.6444 -442.47396 11379.259 - 6010 307.16371 -3413.817 -2956.9342 -414.93985 11379.167 - 6020 305.41945 -3412.7117 -2958.4234 -386.32485 11379.067 - 6030 306.02997 -3413.7245 -2958.5281 -396.3798 11378.959 - 6040 308.18202 -3415.3917 -2956.9943 -423.56187 11378.844 - 6050 310.05393 -3415.21 -2954.0283 -427.25032 11378.721 - 6060 310.59034 -3416.1911 -2954.2115 -435.08016 11378.59 - 6070 309.57203 -3415.2015 -2954.7366 -411.69412 11378.45 - 6080 307.52524 -3414.8736 -2957.4531 -392.33376 11378.303 - 6090 304.81868 -3413.4229 -2960.0282 -359.53517 11378.148 - 6100 301.33489 -3410.9209 -2962.7081 -313.6119 11377.987 - 6110 297.25459 -3409.4319 -2967.2882 -277.82654 11377.819 - 6120 293.38294 -3407.391 -2971.0061 -237.67997 11377.646 - 6130 290.56691 -3407.3326 -2975.1363 -226.03592 11377.468 - 6140 288.85927 -3407.7028 -2978.0465 -224.96723 11377.286 - 6150 288.56595 -3406.817 -2977.5971 -215.95681 11377.1 - 6160 290.24248 -3407.0609 -2975.3472 -230.16233 11376.909 - 6170 293.64735 -3407.5228 -2970.7446 -255.25915 11376.714 - 6180 297.06679 -3409.9658 -2968.1015 -301.123 11376.514 - 6190 299.18812 -3410.5688 -2965.5492 -316.54631 11376.308 - 6200 300.64521 -3410.9673 -2963.7803 -326.78248 11376.096 - 6210 302.70895 -3412.3336 -2962.0769 -354.76575 11375.878 - 6220 305.16635 -3414.2974 -2960.3855 -394.78789 11375.653 - 6230 306.9377 -3414.4681 -2957.9215 -408.99872 11375.421 - 6240 306.76974 -3415.2325 -2958.9358 -413.09205 11375.18 - 6250 303.68457 -3414.7775 -2963.0697 -378.26723 11374.932 - 6260 298.4165 -3411.8997 -2968.0278 -296.82028 11374.677 - 6270 293.75441 -3408.4101 -2971.4727 -212.07486 11374.415 - 6280 292.20799 -3407.9483 -2973.3111 -187.01991 11374.15 - 6290 294.09471 -3409.3586 -2971.915 -214.80216 11373.881 - 6300 298.18749 -3410.8375 -2967.3062 -265.62592 11373.608 - 6310 302.06782 -3412.8673 -2963.5643 -326.29444 11373.33 - 6320 303.8602 -3413.9725 -2962.0035 -365.2759 11373.045 - 6330 303.8086 -3413.877 -2961.9847 -379.42515 11372.753 - 6340 303.32951 -3414.3576 -2963.178 -398.69556 11372.454 - 6350 303.22961 -3413.7152 -2962.6841 -407.27344 11372.148 - 6360 303.29337 -3413.8129 -2962.687 -423.40144 11371.833 - 6370 303.47537 -3413.8404 -2962.4438 -433.92183 11371.51 - 6380 303.4716 -3413.2514 -2961.8604 -430.10683 11371.179 - 6390 302.91979 -3413.4352 -2962.8649 -426.94461 11370.84 - 6400 302.06446 -3412.8085 -2963.5105 -409.69785 11370.492 - 6410 302.12486 -3412.6474 -2963.2596 -403.74842 11370.136 - 6420 304.33625 -3413.8452 -2961.1681 -428.72843 11369.773 - 6430 308.33036 -3415.8169 -2957.1988 -474.38775 11369.401 - 6440 312.41 -3417.9683 -2953.282 -522.2365 11369.02 - 6450 315.33278 -3418.7478 -2949.7141 -541.69476 11368.628 - 6460 315.3231 -3418.1697 -2949.1505 -518.5954 11368.227 - 6470 310.80672 -3416.8785 -2954.5771 -450.27428 11367.815 - 6480 302.85492 -3412.0048 -2961.531 -314.09793 11367.395 - 6490 295.23205 -3409.535 -2970.3997 -210.13549 11366.969 - 6500 291.32506 -3407.5043 -2974.1804 -143.36246 11366.538 - 6510 291.82915 -3408.2335 -2974.1597 -149.94524 11366.105 - 6520 295.91645 -3409.9938 -2969.8405 -205.15735 11365.668 - 6530 301.60104 -3412.6994 -2964.0907 -290.0782 11365.227 - 6540 305.85732 -3415.7374 -2960.7978 -370.09735 11364.78 - 6550 305.9787 -3416.2846 -2961.1645 -385.63525 11364.327 - 6560 301.0135 -3414.9031 -2967.1684 -334.2495 11363.865 - 6570 293.78708 -3411.9766 -2974.9906 -240.95076 11363.398 - 6580 289.04251 -3409.5223 -2979.5935 -165.03735 11362.925 - 6590 289.00759 -3409.8519 -2979.975 -151.83031 11362.449 - 6600 291.86005 -3411.3844 -2977.2647 -173.27445 11361.969 - 6610 294.69387 -3412.1198 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-3419.8331 -2983.1771 190.45929 11322.203 + 8970 289.04706 -3418.5582 -2988.6226 229.30342 11322.969 + 8980 284.3664 -3415.8908 -2992.9174 278.26877 11323.74 + 8990 282.73106 -3415.299 -2994.758 274.75542 11324.517 + 9000 285.18117 -3414.806 -2990.6206 237.74744 11325.301 + 9010 288.95106 -3417.0867 -2987.2939 159.95706 11326.089 + 9020 290.82008 -3417.6081 -2985.0353 119.11664 11326.882 + 9030 291.0227 -3417.2804 -2984.4062 104.07466 11327.678 + 9040 292.07667 -3417.6453 -2983.2033 77.743333 11328.477 + 9050 295.62001 -3419.2749 -2979.5625 20.796478 11329.278 + 9060 300.87574 -3422.5637 -2975.0338 -67.69107 11330.081 + 9070 306.1094 -3424.9177 -2969.6031 -145.54897 11330.884 + 9080 310.28326 -3426.4663 -2964.9435 -203.16359 11331.684 + 9090 312.07129 -3426.278 -2962.0956 -217.20312 11332.482 + 9100 309.99533 -3423.8553 -2962.7608 -170.96672 11333.278 + 9110 304.7102 -3422.1712 -2968.9379 -105.3252 11334.07 + 9120 298.91873 -3417.3453 -2972.7263 1.9166122 11334.862 + 9130 294.65313 -3416.0648 -2977.7906 52.882242 11335.655 + 9140 293.28763 -3415.3372 -2979.0941 69.514453 11336.45 + 9150 295.09055 -3417.9325 -2979.0076 16.459038 11337.247 + 9160 299.01595 -3420.1576 -2975.394 -52.860206 11338.045 + 9170 302.98986 -3421.2221 -2970.5476 -111.10921 11338.843 + 9180 305.83891 -3423.5556 -2968.6434 -172.15514 11339.64 + 9190 307.49151 -3423.7017 -2966.3314 -191.2227 11340.435 + 9200 307.35054 -3423.4617 -2966.301 -183.58445 11341.227 + 9210 303.75058 -3421.4633 -2969.6573 -127.06029 11342.017 + 9220 297.49277 -3417.2013 -2974.7034 -29.185958 11342.805 + 9230 293.29491 -3414.7807 -2978.5268 24.8518 11343.594 + 9240 294.95411 -3415.3393 -2976.6174 -5.0155484 11344.384 + 9250 301.12347 -3419.2404 -2971.3421 -109.58143 11345.175 + 9260 307.56243 -3421.1759 -2963.7001 -190.13258 11345.965 + 9270 310.83525 -3421.63 -2959.2861 -223.33489 11346.752 + 9280 310.19015 -3420.2216 -2958.8373 -197.35187 11347.536 + 9290 306.56054 -3417.8263 -2961.8408 -133.66934 11348.317 + 9300 302.22487 -3414.5545 -2965.0179 -56.580447 11349.097 + 9310 299.24042 -3412.2365 -2967.1391 -8.8260966 11349.877 + 9320 298.10066 -3411.3846 -2967.9824 -1.9507866 11350.657 + 9330 298.13282 -3413.2305 -2969.7806 -44.012796 11351.439 + 9340 298.93117 -3412.8373 -2968.1998 -69.385733 11352.22 + 9350 299.85262 -3412.6391 -2966.631 -93.62576 11353.001 + 9360 299.29406 -3412.0847 -2966.9075 -95.404151 11353.781 + 9370 296.98144 -3410.1146 -2968.3773 -60.836513 11354.561 + 9380 294.94134 -3408.5495 -2969.8466 -27.94635 11355.34 + 9390 295.32042 -3408.4769 -2969.2101 -27.8225 11356.12 + 9400 298.35653 -3408.4359 -2964.6532 -49.004761 11356.9 + 9410 303.08618 -3411.6225 -2960.8048 -124.02173 11357.681 + 9420 308.23017 -3414.8865 -2956.4175 -209.06916 11358.459 + 9430 312.50572 -3416.3956 -2951.567 -273.03973 11359.235 + 9440 314.86944 -3417.3306 -2948.9862 -320.84876 11360.007 + 9450 315.68961 -3418.0074 -2948.4431 -358.14563 11360.773 + 9460 316.40991 -3417.5862 -2946.9504 -380.94148 11361.534 + 9470 316.3435 -3417.6876 -2947.1507 -400.36198 11362.288 + 9480 313.56037 -3416.673 -2950.2757 -380.93453 11363.036 + 9490 307.48271 -3415.1735 -2957.8162 -324.17186 11363.778 + 9500 299.64899 -3411.3431 -2965.6379 -222.89991 11364.514 + 9510 292.69589 -3407.9714 -2972.6084 -131.25301 11365.248 + 9520 288.12755 -3406.2072 -2977.6393 -77.946343 11365.979 + 9530 286.81087 -3406.3571 -2979.7476 -76.077006 11366.71 + 9540 288.56493 -3408.1936 -2978.9751 -120.67329 11367.44 + 9550 291.05876 -3408.168 -2975.2401 -154.35769 11368.169 + 9560 292.94791 -3408.3589 -2972.6211 -189.97396 11368.897 + 9570 294.94463 -3409.6578 -2970.95 -241.0342 11369.621 + 9580 297.67393 -3411.8553 -2969.0879 -307.27951 11370.341 + 9590 300.57621 -3412.5607 -2965.4764 -356.45208 11371.057 + 9600 302.98735 -3413.8045 -2963.1337 -406.47383 11371.767 + 9610 304.89884 -3414.0066 -2960.4927 -440.52553 11372.47 + 9620 307.15871 -3414.1222 -2957.2469 -473.22343 11373.166 + 9630 309.46417 -3415.4454 -2955.1409 -516.41882 11373.854 + 9640 310.47586 -3413.8766 -2952.0673 -513.76397 11374.532 + 9650 309.34846 -3414.251 -2954.1186 -514.67086 11375.202 + 9660 306.45383 -3413.9937 -2958.1668 -491.7282 11375.863 + 9670 302.90441 -3412.487 -2961.9396 -446.01859 11376.516 + 9680 299.58026 -3410.7023 -2965.0994 -398.32387 11377.16 + 9690 297.50139 -3409.5536 -2967.0428 -369.31778 11377.799 + 9700 297.54966 -3410.2739 -2967.6913 -381.2778 11378.43 + 9710 299.8608 -3412.5354 -2966.5151 -430.44772 11379.056 + 9720 303.24871 -3412.583 -2961.5235 -460.57971 11379.674 + 9730 305.27402 -3413.6505 -2959.5785 -488.48309 11380.284 + 9740 304.32203 -3412.8102 -2960.1543 -467.82544 11380.885 + 9750 301.59736 -3409.366 -2960.7627 -400.72247 11381.479 + 9760 300.39741 -3409.196 -2962.3776 -381.54138 11382.066 + 9770 302.42615 -3409.4798 -2959.6438 -393.01279 11382.646 + 9780 306.09633 -3411.2557 -2955.9606 -437.56834 11383.219 + 9790 308.7164 -3411.4496 -2952.2573 -460.33668 11383.785 + 9800 308.91216 -3413.8331 -2954.3497 -493.50316 11384.343 + 9810 306.96758 -3412.6317 -2956.0407 -471.38186 11384.893 + 9820 303.74099 -3410.2538 -2958.4621 -428.99687 11385.434 + 9830 300.32782 -3408.9718 -2962.257 -401.59599 11385.967 + 9840 297.84164 -3408.6845 -2965.6676 -396.66884 11386.494 + 9850 297.13169 -3407.9847 -2966.0238 -404.69992 11387.014 + 9860 299.05765 -3408.6229 -2963.7974 -449.87536 11387.527 + 9870 303.31092 -3409.6531 -2958.5011 -513.13615 11388.032 + 9880 306.75242 -3412.5069 -2956.236 -585.95419 11388.527 + 9890 306.49365 -3412.5613 -2956.6752 -595.48092 11389.013 + 9900 303.3467 -3410.7563 -2959.5511 -561.09031 11389.488 + 9910 301.00273 -3410.1514 -2962.4327 -547.17673 11389.952 + 9920 302.2765 -3410.726 -2961.1126 -576.84989 11390.407 + 9930 307.05873 -3412.4242 -2955.6976 -647.83454 11390.851 + 9940 312.60866 -3414.3825 -2949.4008 -724.91715 11391.284 + 9950 315.25818 -3414.6014 -2945.6787 -753.98374 11391.703 + 9960 313.36811 -3413.1774 -2947.0661 -721.71811 11392.109 + 9970 308.31033 -3410.6748 -2952.0866 -645.50482 11392.502 + 9980 302.70858 -3410.1395 -2959.8834 -582.25009 11392.882 + 9990 298.46268 -3407.7945 -2963.8539 -505.54852 11393.252 + 10000 295.87993 -3406.2931 -2966.1941 -451.8508 11393.613 +Loop time of 3.44537 on 1 procs for 10000 steps with 500 atoms -Performance: 681.377 ns/day, 0.035 hours/ns, 7886.306 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 250.772 ns/day, 0.096 hours/ns, 2902.449 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 | 0.54098 | 0.56864 | 0.58577 | 2.2 | 44.84 -Bond | 0.00051022 | 0.00052255 | 0.00053549 | 0.0 | 0.04 -Neigh | 0.0055993 | 0.0058203 | 0.006036 | 0.2 | 0.46 -Comm | 0.37231 | 0.3904 | 0.41707 | 2.6 | 30.79 -Output | 0.015649 | 0.015781 | 0.016021 | 0.1 | 1.24 -Modify | 0.23119 | 0.23293 | 0.23518 | 0.4 | 18.37 -Other | | 0.05392 | | | 4.25 +Pair | 2.8727 | 2.8727 | 2.8727 | 0.0 | 83.38 +Bond | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.02 +Neigh | 0.021616 | 0.021616 | 0.021616 | 0.0 | 0.63 +Comm | 0.098863 | 0.098863 | 0.098863 | 0.0 | 2.87 +Output | 0.010255 | 0.010255 | 0.010255 | 0.0 | 0.30 +Modify | 0.38274 | 0.38274 | 0.38274 | 0.0 | 11.11 +Other | | 0.05841 | | | 1.70 -Nlocal: 125 ave 132 max 121 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Nghost: 899 ave 903 max 893 min -Histogram: 1 0 0 0 0 0 0 2 0 1 -Neighs: 3735.75 ave 3944 max 3604 min -Histogram: 2 0 0 0 1 0 0 0 0 1 +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1656 ave 1656 max 1656 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 14917 ave 14917 max 14917 min +Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 14943 -Ave neighs/atom = 29.886 +Total # of neighbors = 14917 +Ave neighs/atom = 29.834 Ave special neighs/atom = 0 -Neighbor list builds = 25 +Neighbor list builds = 20 Dangerous builds = 0 #write_data ${rep}/lj-out.data -Total wall time: 0:00:01 +Total wall time: 0:00:03 diff --git a/examples/USER/misc/grem/lj-temper/1/log.lammps.1 b/examples/USER/misc/grem/lj-temper/1/log.lammps.1 index 3745289edc..62224c8805 100644 --- a/examples/USER/misc/grem/lj-temper/1/log.lammps.1 +++ b/examples/USER/misc/grem/lj-temper/1/log.lammps.1 @@ -1,8 +1,10 @@ +print "This is replica: ${rep}" +This is replica: 1 read_data ${rep}/lj.data read_data 1/lj.data orthogonal box = (1.26181 1.26181 1.26181) to (23.7382 23.7382 23.7382) - 1 by 2 by 2 MPI processor grid + 1 by 1 by 1 MPI processor grid reading atoms ... 500 atoms reading velocities ... @@ -27,8 +29,8 @@ fix fxgREM all grem ${lambda} -.03 -30000 fxnpt fix fxgREM all grem 910 -.03 -30000 fxnpt thermo_modify press fxgREM_press -grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} -grem 10000 100 910 fxgREM fxnpt 10294 98392 +temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} +temper/grem 10000 100 910 fxgREM fxnpt 10294 98392 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 10 steps, check yes @@ -36,7 +38,7 @@ Neighbor list info ... master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5 -> bins = 7 7 7 -Memory usage per processor = 5.34378 Mbytes +Memory usage per processor = 5.38334 Mbytes Step Temp PotEng TotEng Press Volume 0 288.55656 -3406.7669 -2977.5609 178.123 11354.789 10 288.31142 -3406.6287 -2977.7873 169.48583 11354.791 @@ -259,814 +261,814 @@ Step Temp PotEng TotEng Press Volume 2180 300.99155 -3388.7413 -2941.0392 42.248905 11407.594 2190 301.36894 -3389.2916 -2941.0282 30.272152 11407.859 2200 304.97872 -3391.897 -2938.2643 -37.079138 11408.124 - 2210 308.62816 -3394.9532 -2935.8923 -53.240528 11408.39 - 2220 309.3595 -3394.8131 -2934.6643 -63.995502 11408.654 - 2230 306.52761 -3392.9168 -2936.9802 -19.148844 11408.918 - 2240 300.72488 -3389.6275 -2942.322 70.504569 11409.181 - 2250 293.83652 -3385.6873 -2948.6277 176.87766 11409.446 - 2260 288.59973 -3382.4856 -2953.2154 258.28637 11409.715 - 2270 286.87324 -3381.7945 -2955.0923 278.35235 11409.988 - 2280 288.0466 -3382.8502 -2954.4027 253.04776 11410.266 - 2290 289.38047 -3383.8709 -2953.4394 228.82328 11410.55 - 2300 288.49625 -3384.3427 -2955.2264 232.91266 11410.838 - 2310 287.06073 -3382.9729 -2955.9918 202.79761 11411.13 - 2320 289.50346 -3384.0149 -2953.4004 167.0763 11411.427 - 2330 296.43961 -3387.9373 -2947.0058 57.880427 11411.726 - 2340 305.54414 -3392.6723 -2938.1985 -82.557791 11412.027 - 2350 313.34135 -3396.2898 -2930.2183 -202.70811 11412.326 - 2360 317.37894 -3400.0608 -2927.9836 -296.23673 11412.622 - 2370 317.63583 -3399.7636 -2927.3044 -310.61999 11412.912 - 2380 315.12496 -3397.9314 -2929.2069 -278.4942 11413.197 - 2390 310.19289 -3395.2867 -2933.8983 -207.83997 11413.476 - 2400 302.59198 -3390.7754 -2940.6928 -87.914248 11413.752 - 2410 293.56943 -3384.9564 -2948.2941 58.217865 11414.026 - 2420 286.64017 -3380.9611 -2954.6056 159.82377 11414.301 - 2430 285.97149 -3380.0339 -2954.6729 163.78461 11414.579 - 2440 293.8672 -3385.0216 -2947.9164 19.073861 11414.86 - 2450 308.06657 -3391.9307 -2933.705 -207.99657 11415.142 - 2460 322.75341 -3401.0964 -2921.0252 -467.98319 11415.42 - 2470 332.17774 -3405.7726 -2911.6834 -627.29876 11415.689 - 2480 333.48667 -3405.1544 -2909.1182 -646.05963 11415.947 - 2490 327.62962 -3402.1333 -2914.809 -561.39932 11416.192 - 2500 318.20868 -3397.4043 -2924.093 -413.49216 11416.427 - 2510 309.55835 -3393.2429 -2932.7983 -269.83956 11416.654 - 2520 304.62265 -3390.2271 -2937.124 -166.09845 11416.876 - 2530 303.5231 -3388.2881 -2936.8205 -108.98836 11417.095 - 2540 305.03754 -3390.2979 -2936.5777 -121.62067 11417.312 - 2550 307.14193 -3390.3999 -2933.5495 -119.35862 11417.527 - 2560 307.51631 -3389.0166 -2931.6094 -90.001736 11417.74 - 2570 305.51685 -3389.6102 -2935.1771 -69.179874 11417.951 - 2580 302.39157 -3386.6856 -2936.9011 -6.715023 11418.16 - 2590 300.47305 -3386.5321 -2939.6012 6.8239161 11418.37 - 2600 301.22842 -3387.9931 -2939.9387 -24.775234 11418.58 - 2610 304.00584 -3389.7856 -2937.6 -78.342895 11418.789 - 2620 306.51015 -3389.8499 -2933.9393 -109.59905 11418.997 - 2630 307.00836 -3389.4594 -2932.8077 -118.98163 11419.203 - 2640 306.5157 -3388.9163 -2932.9974 -117.92012 11419.407 - 2650 307.64607 -3389.6667 -2932.0665 -145.00598 11419.609 - 2660 311.55101 -3390.9022 -2927.4937 -202.39266 11419.808 - 2670 316.63421 -3394.3745 -2923.4051 -297.57477 11420.004 - 2680 319.65732 -3396.3101 -2920.8441 -359.97339 11420.193 - 2690 318.32961 -3395.7037 -2922.2125 -358.43383 11420.377 - 2700 313.33723 -3394.1205 -2928.0551 -313.41722 11420.553 - 2710 306.05376 -3390.3986 -2935.1668 -151.42466 11420.724 - 2720 296.41934 -3385.1189 -2944.2176 -9.5597532 11420.893 - 2730 287.87853 -3381.1628 -2952.9653 106.12629 11421.062 - 2740 284.31656 -3380.4679 -2957.5686 136.83213 11421.232 - 2750 286.79352 -3382.7495 -2956.1658 76.519751 11421.405 - 2760 292.76209 -3384.9 -2949.4386 -15.018982 11421.579 - 2770 298.76536 -3388.2558 -2943.865 -117.41453 11421.754 - 2780 302.42325 -3389.8045 -2939.9729 -170.58278 11421.926 - 2790 302.99019 -3389.3559 -2938.6809 -163.85734 11422.095 - 2800 301.10818 -3388.2188 -2940.3432 -120.80958 11422.261 - 2810 298.64037 -3385.0192 -2940.8143 -47.120289 11422.426 - 2820 297.60303 -3383.2099 -2940.548 -4.4812151 11422.589 - 2830 298.5875 -3383.8025 -2939.6762 -11.941351 11422.752 - 2840 300.31634 -3384.9752 -2938.2774 -36.819381 11422.915 - 2850 300.54255 -3384.5855 -2937.5512 -32.142974 11423.078 - 2860 297.59044 -3381.8873 -2939.2441 27.238058 11423.24 - 2870 292.04415 -3378.4158 -2944.0223 119.39543 11423.403 - 2880 286.40934 -3375.55 -2949.5378 206.12301 11423.568 - 2890 283.09877 -3374.0836 -2952.9956 254.22008 11423.737 - 2900 283.23093 -3374.9482 -2953.6637 240.02086 11423.911 - 2910 286.80022 -3377.4832 -2950.8896 171.38044 11424.09 - 2920 292.6012 -3380.1778 -2944.9557 78.212858 11424.272 - 2930 298.34308 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-2963.6121 -29.998578 11363.379 + 8130 301.56401 -3408.9738 -2960.4202 -50.319599 11362.969 + 8140 302.48234 -3409.2434 -2959.3238 -54.993099 11362.558 + 8150 302.48539 -3409.531 -2959.6069 -45.878967 11362.145 + 8160 301.27244 -3408.6148 -2960.4949 -8.7524704 11361.732 + 8170 298.5905 -3407.406 -2963.2753 44.170046 11361.318 + 8180 295.54229 -3406.52 -2966.9233 92.774917 11360.904 + 8190 294.081 -3406.1213 -2968.6981 118.18885 11360.492 + 8200 294.45974 -3408.0627 -2970.0762 98.373321 11360.081 + 8210 294.65872 -3408.3257 -2970.0432 96.984375 11359.673 + 8220 293.01357 -3408.6126 -2972.7771 109.5815 11359.265 + 8230 289.96233 -3406.5376 -2975.2406 161.54631 11358.86 + 8240 287.12881 -3404.8456 -2977.7633 207.85672 11358.457 + 8250 285.75483 -3404.7531 -2979.7144 221.07868 11358.058 + 8260 286.39906 -3403.0218 -2977.0249 230.20572 11357.662 + 8270 289.10417 -3404.0119 -2973.9913 185.3435 11357.271 + 8280 292.69654 -3406.5489 -2971.185 112.14138 11356.883 + 8290 295.01591 -3408.5085 -2969.6947 56.973257 11356.497 + 8300 294.35621 -3408.2838 -2970.4513 56.72927 11356.111 + 8310 291.02286 -3405.9123 -2973.0378 111.6657 11355.727 + 8320 286.83319 -3403.4611 -2976.8185 185.22317 11355.344 + 8330 282.84918 -3401.6502 -2980.9335 257.71597 11354.965 + 8340 279.58402 -3399.5783 -2983.7183 329.15134 11354.59 + 8350 278.40669 -3399.7162 -2985.6074 354.97139 11354.221 + 8360 280.1577 -3400.8207 -2984.1073 339.53175 11353.858 + 8370 283.99431 -3403.0846 -2980.6646 286.8886 11353.502 + 8380 288.53831 -3405.2136 -2976.0347 225.12706 11353.15 + 8390 292.86037 -3407.6147 -2972.0071 161.98803 11352.803 + 8400 295.81198 -3409.2536 -2969.2557 120.79965 11352.458 + 8410 296.66981 -3408.8055 -2967.5316 123.54338 11352.116 + 8420 295.81274 -3408.3225 -2968.3234 141.83605 11351.775 + 8430 294.7989 -3408.0163 -2969.5252 159.94347 11351.437 + 8440 294.54905 -3408.3967 -2970.2773 162.01507 11351.101 + 8450 294.76835 -3407.9868 -2969.5412 166.72428 11350.769 + 8460 294.73607 -3407.4348 -2969.0372 170.95388 11350.439 + 8470 295.07526 -3407.614 -2968.7119 159.49922 11350.112 + 8480 297.35958 -3410.324 -2968.0241 104.17619 11349.788 + 8490 300.5281 -3412.4767 -2965.464 54.952197 11349.466 + 8500 300.24963 -3411.9208 -2965.3222 72.580391 11349.145 + 8510 294.41732 -3408.269 -2970.3455 175.33636 11348.825 + 8520 286.775 -3403.874 -2977.3179 301.05154 11348.508 + 8530 283.68836 -3402.2773 -2980.3124 353.26963 11348.196 + 8540 287.65066 -3404.4689 -2976.6103 299.48875 11347.89 + 8550 294.95162 -3409.7014 -2970.9833 179.52431 11347.59 + 8560 300.29243 -3410.6873 -2964.0251 123.4933 11347.294 + 8570 301.36239 -3410.3479 -2962.0942 121.38521 11346.999 + 8580 298.80106 -3408.2456 -2963.8017 177.39677 11346.707 + 8590 293.92849 -3405.5173 -2968.3209 265.20964 11346.417 + 8600 288.7236 -3404.053 -2974.5985 341.22743 11346.133 + 8610 285.84967 -3402.8311 -2977.6514 390.1371 11345.854 + 8620 286.90192 -3403.66 -2976.9151 374.88446 11345.583 + 8630 291.06487 -3406.2166 -2973.2797 307.42449 11345.319 + 8640 295.23937 -3408.648 -2969.5018 240.15903 11345.06 + 8650 295.66991 -3410.1814 -2970.3948 216.37492 11344.806 + 8660 291.15875 -3408.9589 -2975.8823 267.87836 11344.555 + 8670 284.81478 -3404.7474 -2981.107 372.83564 11344.31 + 8680 281.80185 -3403.0457 -2983.8868 426.74661 11344.071 + 8690 284.45529 -3404.493 -2981.3873 403.10055 11343.84 + 8700 290.19686 -3406.08 -2974.4342 357.72326 11343.617 + 8710 294.45479 -3407.4978 -2969.5186 329.8927 11343.4 + 8720 294.95826 -3409.1899 -2970.4618 332.65539 11343.189 + 8730 292.27487 -3408.0539 -2973.3172 393.68646 11342.985 + 8740 288.92305 -3405.2339 -2975.4827 474.50821 11342.788 + 8750 287.48885 -3405.8452 -2978.2274 491.58061 11342.599 + 8760 288.63619 -3405.3941 -2976.0697 489.90201 11342.42 + 8770 291.28504 -3405.7749 -2972.5105 456.86619 11342.249 + 8780 294.36019 -3407.1804 -2969.3419 401.67275 11342.088 + 8790 297.20732 -3409.2494 -2967.176 338.48844 11341.933 + 8800 298.65976 -3410.0142 -2965.7805 304.43191 11341.786 + 8810 297.85932 -3408.866 -2965.8229 314.38087 11341.644 + 8820 296.20424 -3408.5583 -2967.9769 327.51435 11341.507 + 8830 295.30305 -3408.934 -2969.6931 332.32135 11341.377 + 8840 295.07797 -3408.368 -2969.4619 346.1243 11341.253 + 8850 294.41361 -3407.9523 -2970.0344 363.74045 11341.136 + 8860 292.63628 -3407.3121 -2972.0378 393.7324 11341.025 + 8870 290.25957 -3405.2814 -2973.5423 443.00844 11340.922 + 8880 288.66514 -3402.3721 -2973.0046 494.42045 11340.827 + 8890 288.65315 -3402.4443 -2973.0946 494.19028 11340.741 + 8900 290.66988 -3403.9064 -2971.5569 457.23155 11340.665 + 8910 294.49075 -3404.5279 -2966.4952 414.38467 11340.597 + 8920 298.84249 -3407.6788 -2963.1732 341.5209 11340.537 + 8930 302.12621 -3409.5806 -2960.1907 299.80369 11340.483 + 8940 303.11226 -3409.9388 -2959.0823 304.1669 11340.435 + 8950 300.89311 -3407.9855 -2960.4298 369.00255 11340.393 + 8960 295.57562 -3404.4411 -2964.7948 477.98884 11340.358 + 8970 289.55941 -3400.5091 -2969.8114 591.0345 11340.332 + 8980 286.20027 -3399.2422 -2973.541 641.53268 11340.317 + 8990 287.30234 -3400.318 -2972.9775 618.80056 11340.314 + 9000 291.26875 -3403.1168 -2969.8766 547.16137 11340.323 + 9010 293.73241 -3404.1574 -2967.2527 506.09112 11340.342 + 9020 291.67726 -3402.8136 -2968.9658 530.08791 11340.371 + 9030 286.8363 -3400.8423 -2974.195 584.70771 11340.411 + 9040 284.19785 -3399.8316 -2977.1088 609.39381 11340.461 + 9050 286.51955 -3400.5241 -2974.3479 571.15621 11340.523 + 9060 292.15205 -3403.1847 -2968.6307 478.01531 11340.595 + 9070 298.45918 -3405.8218 -2961.8864 376.03636 11340.677 + 9080 304.03667 -3407.3953 -2955.1638 295.48053 11340.767 + 9090 307.61549 -3409.4339 -2951.8792 236.1672 11340.862 + 9100 307.99275 -3410.7417 -2952.6259 225.60591 11340.962 + 9110 305.15264 -3409.8609 -2955.9695 279.86702 11341.066 + 9120 300.5983 -3407.2402 -2960.123 374.84897 11341.176 + 9130 296.67023 -3405.1051 -2963.8306 460.38895 11341.293 + 9140 294.00175 -3404.7238 -2967.4185 510.73574 11341.419 + 9150 291.45766 -3404.4072 -2970.886 548.01853 11341.555 + 9160 288.87706 -3402.886 -2973.2032 587.44288 11341.701 + 9170 287.79602 -3402.1954 -2974.1207 596.47705 11341.859 + 9180 289.34322 -3403.6246 -2973.2485 553.96469 11342.028 + 9190 292.98035 -3405.4233 -2969.6373 487.91532 11342.207 + 9200 297.35706 -3407.1051 -2964.809 417.29843 11342.397 + 9210 301.98688 -3409.4502 -2960.2676 340.04667 11342.594 + 9220 306.67098 -3412.0893 -2955.9394 266.88596 11342.798 + 9230 309.38368 -3413.4979 -2953.3131 232.44396 11343.008 + 9240 308.19358 -3412.468 -2954.0534 263.61958 11343.222 + 9250 304.22619 -3411.4688 -2958.9554 320.14124 11343.442 + 9260 300.37702 -3409.0915 -2962.3035 393.30238 11343.668 + 9270 298.26634 -3407.2891 -2963.6405 445.35505 11343.902 + 9280 297.30587 -3408.1004 -2965.8805 457.35904 11344.145 + 9290 295.09719 -3406.6378 -2967.7031 503.33248 11344.397 + 9300 290.62723 -3403.914 -2971.628 575.63964 11344.658 + 9310 287.06141 -3401.5627 -2974.5806 629.83999 11344.931 + 9320 288.51247 -3402.3961 -2973.2557 603.91943 11345.216 + 9330 294.7638 -3405.6308 -2967.192 510.23901 11345.512 + 9340 301.91191 -3408.4412 -2959.3701 414.20847 11345.819 + 9350 306.18175 -3410.8309 -2955.4088 348.89983 11346.134 + 9360 306.02336 -3409.7009 -2954.5143 362.28244 11346.457 + 9370 302.83823 -3407.5435 -2957.0946 410.84875 11346.786 + 9380 299.99875 -3405.7104 -2959.4849 450.80484 11347.124 + 9390 299.66987 -3404.2253 -2958.4891 464.23117 11347.471 + 9400 301.1087 -3405.0355 -2957.1591 434.57171 11347.828 + 9410 301.84906 -3405.4565 -2956.4789 412.12717 11348.192 + 9420 300.60954 -3404.6412 -2957.5073 416.78809 11348.566 + 9430 298.51961 -3403.4855 -2959.4602 430.87221 11348.948 + 9440 297.27342 -3400.9593 -2958.7876 454.61716 11349.338 + 9450 297.01913 -3400.5633 -2958.7699 447.07292 11349.738 + 9460 296.57285 -3402.2913 -2961.1616 417.91492 11350.146 + 9470 295.2309 -3402.5995 -2963.4659 415.83082 11350.563 + 9480 293.09234 -3401.807 -2965.8543 436.18562 11350.989 + 9490 290.53082 -3400.5157 -2968.3731 466.55556 11351.423 + 9500 288.5927 -3400.4904 -2971.2306 475.74331 11351.867 + 9510 288.44126 -3400.5344 -2971.4999 464.18854 11352.32 + 9520 290.40067 -3401.487 -2969.538 418.56076 11352.783 + 9530 293.70407 -3401.9985 -2965.136 361.80926 11353.254 + 9540 297.88102 -3404.0453 -2960.9698 280.91388 11353.733 + 9550 302.10623 -3405.4577 -2956.0976 213.78761 11354.218 + 9560 304.66474 -3404.7565 -2951.5908 193.76068 11354.707 + 9570 305.01743 -3404.4039 -2950.7136 195.11694 11355.201 + 9580 304.74132 -3404.6212 -2951.3415 200.33098 11355.699 + 9590 305.56209 -3404.9244 -2950.4239 198.79833 11356.202 + 9600 307.21463 -3405.2931 -2948.3346 189.52216 11356.709 + 9610 308.29306 -3407.0511 -2948.4885 165.46194 11357.22 + 9620 308.20656 -3406.4537 -2948.0198 175.2499 11357.735 + 9630 306.96224 -3407.0489 -2950.4659 177.76703 11358.255 + 9640 305.01915 -3406.3386 -2952.6458 200.14593 11358.778 + 9650 302.67813 -3405.9343 -2955.7235 222.8452 11359.306 + 9660 300.38918 -3404.6389 -2957.8328 255.9126 11359.839 + 9670 298.41925 -3402.3382 -2958.4621 298.57798 11360.377 + 9680 296.17886 -3401.0714 -2960.5278 331.00431 11360.922 + 9690 293.44387 -3399.4007 -2962.9252 370.33231 11361.473 + 9700 291.34236 -3397.1594 -2963.8098 409.00309 11362.033 + 9710 291.71271 -3397.8693 -2963.9688 392.09333 11362.601 + 9720 295.17024 -3399.503 -2960.4597 338.28022 11363.177 + 9730 300.42669 -3401.9986 -2955.1367 259.30751 11363.76 + 9740 305.28707 -3404.7978 -2950.7064 181.84074 11364.349 + 9750 307.54229 -3405.3606 -2947.9148 153.98903 11364.943 + 9760 306.45881 -3404.9853 -2949.1511 166.71246 11365.54 + 9770 303.47263 -3402.8962 -2951.5036 217.20941 11366.141 + 9780 300.47801 -3401.0708 -2954.1325 265.82983 11366.748 + 9790 298.19674 -3399.9051 -2956.36 297.47046 11367.36 + 9800 297.15258 -3399.5568 -2957.5649 302.72387 11367.979 + 9810 297.86514 -3399.7904 -2956.7386 280.39609 11368.604 + 9820 300.0193 -3399.7717 -2953.5157 244.48777 11369.235 + 9830 302.7942 -3400.4894 -2950.106 194.63025 11369.872 + 9840 305.24482 -3401.8183 -2947.7898 144.1862 11370.514 + 9850 306.36621 -3403.5876 -2947.8911 106.96158 11371.159 + 9860 305.14908 -3401.5592 -2947.673 136.06361 11371.807 + 9870 303.05573 -3399.9676 -2949.1952 167.86769 11372.459 + 9880 303.42101 -3399.2147 -2947.899 170.99657 11373.115 + 9890 306.92488 -3400.3399 -2943.8124 129.33866 11373.775 + 9900 309.67026 -3401.3048 -2940.6938 98.545791 11374.438 + 9910 307.56329 -3401.6789 -2944.2019 116.46825 11375.104 + 9920 300.97112 -3397.3292 -2949.6575 226.93924 11375.774 + 9930 294.25284 -3393.4453 -2955.7665 332.67518 11376.448 + 9940 291.73121 -3390.8429 -2956.9149 386.19184 11377.13 + 9950 294.61156 -3392.5494 -2954.337 337.78919 11377.821 + 9960 301.51363 -3395.6949 -2947.2162 231.2611 11378.518 + 9970 309.22637 -3400.3397 -2940.3889 92.739501 11379.221 + 9980 314.99028 -3404.1669 -2935.6428 -21.781381 11379.926 + 9990 317.04677 -3405.9327 -2934.3496 -77.568581 11380.633 + 10000 314.92215 -3402.6147 -2934.1919 -33.467423 11381.339 +Loop time of 3.44538 on 1 procs for 10000 steps with 500 atoms -Performance: 681.407 ns/day, 0.035 hours/ns, 7886.658 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 250.770 ns/day, 0.096 hours/ns, 2902.433 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 | 0.54324 | 0.56711 | 0.58607 | 2.2 | 44.73 -Bond | 0.00052476 | 0.00056565 | 0.00061226 | 0.1 | 0.04 -Neigh | 0.0058525 | 0.0060526 | 0.0063045 | 0.2 | 0.48 -Comm | 0.36833 | 0.39239 | 0.40941 | 2.6 | 30.95 -Output | 0.015769 | 0.015982 | 0.016294 | 0.2 | 1.26 -Modify | 0.23263 | 0.2388 | 0.24606 | 1.2 | 18.83 -Other | | 0.04707 | | | 3.71 +Pair | 2.5622 | 2.5622 | 2.5622 | 0.0 | 74.37 +Bond | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.02 +Neigh | 0.023138 | 0.023138 | 0.023138 | 0.0 | 0.67 +Comm | 0.088789 | 0.088789 | 0.088789 | 0.0 | 2.58 +Output | 0.0089374 | 0.0089374 | 0.0089374 | 0.0 | 0.26 +Modify | 0.3415 | 0.3415 | 0.3415 | 0.0 | 9.91 +Other | | 0.4201 | | | 12.19 -Nlocal: 125 ave 130 max 121 min -Histogram: 1 1 0 0 0 0 1 0 0 1 -Nghost: 899.5 ave 910 max 889 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Neighs: 3741.75 ave 3900 max 3608 min -Histogram: 1 0 1 0 0 0 1 0 0 1 +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1636 ave 1636 max 1636 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 14902 ave 14902 max 14902 min +Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 14967 -Ave neighs/atom = 29.934 +Total # of neighbors = 14902 +Ave neighs/atom = 29.804 Ave special neighs/atom = 0 -Neighbor list builds = 26 +Neighbor list builds = 24 Dangerous builds = 0 #write_data ${rep}/lj-out.data -Total wall time: 0:00:01 +Total wall time: 0:00:03 diff --git a/examples/USER/misc/grem/lj-temper/2/log.lammps.2 b/examples/USER/misc/grem/lj-temper/2/log.lammps.2 index fb4715dc9d..7a67a8ad40 100644 --- a/examples/USER/misc/grem/lj-temper/2/log.lammps.2 +++ b/examples/USER/misc/grem/lj-temper/2/log.lammps.2 @@ -1,8 +1,10 @@ +print "This is replica: ${rep}" +This is replica: 2 read_data ${rep}/lj.data read_data 2/lj.data orthogonal box = (1.25535 1.25535 1.25535) to (23.7446 23.7446 23.7446) - 1 by 2 by 2 MPI processor grid + 1 by 1 by 1 MPI processor grid reading atoms ... 500 atoms reading velocities ... @@ -27,8 +29,8 @@ fix fxgREM all grem ${lambda} -.03 -30000 fxnpt fix fxgREM all grem 920 -.03 -30000 fxnpt thermo_modify press fxgREM_press -grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} -grem 10000 100 920 fxgREM fxnpt 10294 98392 +temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} +temper/grem 10000 100 920 fxgREM fxnpt 10294 98392 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 10 steps, check yes @@ -36,7 +38,7 @@ Neighbor list info ... master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5 -> bins = 7 7 7 -Memory usage per processor = 5.34348 Mbytes +Memory usage per processor = 5.3797 Mbytes Step Temp PotEng TotEng Press Volume 0 303.5147 -3379.1918 -2927.7367 939.06157 11374.376 10 302.01819 -3379.7359 -2930.5067 955.34812 11374.385 @@ -259,814 +261,814 @@ Step Temp PotEng TotEng Press Volume 2180 276.51753 -3376.5982 -2965.2993 -596.91956 11484.404 2190 285.12808 -3381.5829 -2957.4765 -740.42485 11483.98 2200 292.34143 -3385.8608 -2951.0251 -861.80154 11483.541 - 2210 296.97349 -3388.6335 -2946.9079 -994.66643 11483.085 - 2220 298.20889 -3389.3809 -2945.8178 -1016.4304 11482.61 - 2230 296.30749 -3388.7863 -2948.0513 -995.38585 11482.115 - 2240 293.33419 -3387.335 -2951.0226 -954.90763 11481.601 - 2250 291.5908 -3385.6446 -2951.9254 -921.51078 11481.069 - 2260 292.13953 -3387.3263 -2952.7909 -946.87227 11480.519 - 2270 294.99791 -3389.3671 -2950.58 -997.37184 11479.95 - 2280 299.41898 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289.37524 -3377.9795 -2947.5558 -789.29649 11491.791 + 9870 294.9083 -3382.1317 -2943.478 -897.08483 11491.813 + 9880 297.94178 -3383.8578 -2940.692 -951.41238 11491.817 + 9890 297.18245 -3383.4332 -2941.3968 -942.49675 11491.804 + 9900 293.71846 -3382.2997 -2945.4158 -895.59881 11491.772 + 9910 290.08949 -3378.9637 -2947.4775 -817.26566 11491.724 + 9920 288.44239 -3378.9235 -2949.8873 -792.02548 11491.659 + 9930 289.24493 -3380.488 -2950.2581 -805.47917 11491.579 + 9940 290.9482 -3381.9375 -2949.1741 -824.1905 11491.483 + 9950 291.0405 -3382.5477 -2949.647 -818.47447 11491.371 + 9960 288.14191 -3380.4364 -2951.8471 -755.85819 11491.244 + 9970 283.62261 -3377.349 -2955.4818 -669.34327 11491.102 + 9980 280.37234 -3374.4975 -2957.4648 -598.26413 11490.948 + 9990 279.61011 -3375.3781 -2959.4792 -592.89227 11490.781 + 10000 280.25782 -3374.6041 -2957.7419 -585.18692 11490.603 +Loop time of 3.44534 on 1 procs for 10000 steps with 500 atoms -Performance: 681.387 ns/day, 0.035 hours/ns, 7886.426 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 250.773 ns/day, 0.096 hours/ns, 2902.471 timesteps/s +98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.53535 | 0.56735 | 0.58667 | 2.6 | 44.74 -Bond | 0.00051761 | 0.00057858 | 0.00064015 | 0.2 | 0.05 -Neigh | 0.0049264 | 0.0051121 | 0.0052533 | 0.2 | 0.40 -Comm | 0.32852 | 0.34854 | 0.38065 | 3.3 | 27.49 -Output | 0.014305 | 0.014438 | 0.014617 | 0.1 | 1.14 -Modify | 0.21069 | 0.21092 | 0.21111 | 0.0 | 16.63 -Other | | 0.1211 | | | 9.55 +Pair | 2.6193 | 2.6193 | 2.6193 | 0.0 | 76.03 +Bond | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.02 +Neigh | 0.024127 | 0.024127 | 0.024127 | 0.0 | 0.70 +Comm | 0.089988 | 0.089988 | 0.089988 | 0.0 | 2.61 +Output | 0.0094585 | 0.0094585 | 0.0094585 | 0.0 | 0.27 +Modify | 0.34895 | 0.34895 | 0.34895 | 0.0 | 10.13 +Other | | 0.3527 | | | 10.24 -Nlocal: 125 ave 128 max 123 min -Histogram: 1 0 1 0 1 0 0 0 0 1 -Nghost: 892.5 ave 902 max 886 min -Histogram: 1 1 0 0 0 1 0 0 0 1 -Neighs: 3707.5 ave 3793 max 3636 min -Histogram: 1 0 1 0 0 0 1 0 0 1 +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1636 ave 1636 max 1636 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 14829 ave 14829 max 14829 min +Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 14830 -Ave neighs/atom = 29.66 +Total # of neighbors = 14829 +Ave neighs/atom = 29.658 Ave special neighs/atom = 0 -Neighbor list builds = 22 +Neighbor list builds = 25 Dangerous builds = 0 #write_data ${rep}/lj-out.data -Total wall time: 0:00:01 +Total wall time: 0:00:03 diff --git a/examples/USER/misc/grem/lj-temper/3/log.lammps.3 b/examples/USER/misc/grem/lj-temper/3/log.lammps.3 index 34a51ea7f6..6b3c064e70 100644 --- a/examples/USER/misc/grem/lj-temper/3/log.lammps.3 +++ b/examples/USER/misc/grem/lj-temper/3/log.lammps.3 @@ -1,8 +1,10 @@ +print "This is replica: ${rep}" +This is replica: 3 read_data ${rep}/lj.data read_data 3/lj.data orthogonal box = (1.21798 1.21798 1.21798) to (23.782 23.782 23.782) - 1 by 2 by 2 MPI processor grid + 1 by 1 by 1 MPI processor grid reading atoms ... 500 atoms reading velocities ... @@ -27,8 +29,8 @@ fix fxgREM all grem ${lambda} -.03 -30000 fxnpt fix fxgREM all grem 930 -.03 -30000 fxnpt thermo_modify press fxgREM_press -grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} -grem 10000 100 930 fxgREM fxnpt 10294 98392 +temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} +temper/grem 10000 100 930 fxgREM fxnpt 10294 98392 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 10 steps, check yes @@ -36,7 +38,7 @@ Neighbor list info ... master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5 -> bins = 7 7 7 -Memory usage per processor = 5.34329 Mbytes +Memory usage per processor = 5.38075 Mbytes Step Temp PotEng TotEng Press Volume 0 290.839 -3356.3647 -2923.7637 13.376266 11488.157 10 298.49016 -3362.2456 -2918.2641 -139.01604 11488.157 @@ -242,7 +244,7 @@ Step Temp PotEng TotEng Press Volume 2010 301.69967 -3362.6298 -2913.8744 106.07778 11473.244 2020 299.17067 -3359.6779 -2914.6842 159.02318 11473.286 2030 299.51037 -3360.6926 -2915.1937 138.17309 11473.33 - 2040 301.5266 -3362.6648 -2914.1668 89.96343 11473.377 + 2040 301.5266 -3362.6648 -2914.1668 89.963429 11473.377 2050 301.99504 -3363.5001 -2914.3053 66.472441 11473.425 2060 300.14589 -3360.5951 -2914.1509 102.80165 11473.476 2070 298.71217 -3358.7489 -2914.4372 121.482 11473.528 @@ -332,7 +334,7 @@ Step Temp PotEng TotEng Press Volume 2910 299.32216 -3363.3411 -2918.1221 -68.773951 11478.897 2920 303.02174 -3364.4531 -2913.7312 -136.10445 11478.943 2930 304.34696 -3365.4704 -2912.7774 -175.20189 11478.987 - 2940 303.7276 -3363.6443 -2911.8725 -154.666 11479.028 + 2940 303.7276 -3363.6443 -2911.8725 -154.66599 11479.028 2950 302.1532 -3364.2268 -2914.7968 -142.37405 11479.066 2960 299.99771 -3361.2743 -2915.0505 -76.965317 11479.101 2970 297.9876 -3360.6556 -2917.4216 -34.914508 11479.134 @@ -460,7 +462,7 @@ Step Temp PotEng TotEng Press Volume 4190 294.67543 -3367.9161 -2929.6087 -102.53126 11475.66 4200 294.13198 -3366.6662 -2929.1672 -61.017319 11475.527 4210 293.11419 -3364.9756 -2928.9905 -16.980228 11475.392 - 4220 292.6765 -3363.6592 -2928.3251 7.5452973 11475.257 + 4220 292.6765 -3363.6592 -2928.3251 7.5452974 11475.257 4230 294.26558 -3365.1048 -2927.407 -26.516046 11475.123 4240 297.98659 -3366.0933 -2922.8608 -80.580238 11474.987 4250 302.32563 -3369.1995 -2919.513 -165.99612 11474.851 @@ -489,7 +491,7 @@ Step Temp PotEng TotEng Press Volume 4480 306.77989 -3372.7372 -2916.4254 -238.64856 11471.538 4490 301.56146 -3368.9651 -2920.4152 -144.88084 11471.381 4500 296.10391 -3364.7776 -2924.3455 -44.256514 11471.222 - 4510 292.60484 -3363.8367 -2928.6092 -0.72306846 11471.061 + 4510 292.60484 -3363.8367 -2928.6092 -0.72306844 11471.061 4520 291.75826 -3362.6426 -2928.6743 16.82528 11470.9 4530 293.36463 -3364.355 -2927.9973 -25.58661 11470.74 4540 296.89643 -3366.3967 -2924.7858 -91.228856 11470.579 @@ -566,7 +568,7 @@ Step Temp PotEng TotEng Press Volume 5250 307.98363 -3371.1716 -2913.0693 -57.180837 11460.214 5260 308.43511 -3372.104 -2913.3302 -65.95863 11460.156 5270 306.89801 -3370.9536 -2914.4661 -31.877829 11460.098 - 5280 305.2456 -3369.9952 -2915.9655 -0.5533127 11460.039 + 5280 305.2456 -3369.9952 -2915.9655 -0.55331272 11460.039 5290 305.26168 -3369.2015 -2915.1479 13.46267 11459.98 5300 305.92879 -3370.0168 -2914.9709 3.3555314 11459.921 5310 305.08604 -3369.5889 -2915.7965 20.941058 11459.862 @@ -580,7 +582,7 @@ Step Temp PotEng TotEng Press Volume 5390 282.03412 -3358.1861 -2938.6817 326.80014 11459.495 5400 286.79267 -3359.411 -2932.8286 246.00141 11459.474 5410 293.09138 -3362.9474 -2926.9962 125.33054 11459.458 - 5420 298.54861 -3365.9372 -2921.8688 23.380303 11459.444 + 5420 298.54861 -3365.9372 -2921.8688 23.380302 11459.444 5430 301.89516 -3367.2946 -2918.2484 -32.664978 11459.431 5440 302.9613 -3369.2735 -2918.6415 -64.124877 11459.417 5450 301.6816 -3368.4145 -2919.686 -30.492748 11459.403 @@ -620,7 +622,7 @@ Step Temp PotEng TotEng Press Volume 5790 301.11982 -3366.8794 -2918.9865 121.62476 11460.522 5800 304.40788 -3368.9607 -2916.1771 62.926404 11460.62 5810 307.87943 -3371.8175 -2913.8702 -3.0097777 11460.72 - 5820 309.94504 -3372.3146 -2911.2949 -23.185667 11460.819 + 5820 309.94504 -3372.3146 -2911.2949 -23.185668 11460.819 5830 309.79681 -3371.633 -2910.8337 -1.4962382 11460.919 5840 307.51826 -3371.0129 -2913.6028 47.160516 11461.018 5850 303.79662 -3369.0632 -2917.1887 128.65817 11461.119 @@ -662,9 +664,9 @@ Step Temp PotEng TotEng Press Volume 6210 302.68447 -3364.3767 -2914.1565 17.750129 11467.668 6220 296.78689 -3360.7177 -2919.2697 124.60174 11467.91 6230 294.19421 -3358.0215 -2920.4299 187.0903 11468.155 - 6240 295.7095 -3359.306 -2919.4605 161.17609 11468.404 + 6240 295.7095 -3359.306 -2919.4605 161.17608 11468.404 6250 299.39622 -3363.0467 -2917.7175 83.113923 11468.655 - 6260 302.23128 -3365.4493 -2915.9032 26.719213 11468.909 + 6260 302.23128 -3365.4493 -2915.9032 26.719212 11468.909 6270 302.25293 -3364.3116 -2914.7333 37.804969 11469.164 6280 299.21203 -3362.2357 -2917.1805 91.083451 11469.42 6290 294.19413 -3360.0662 -2922.4747 165.63369 11469.677 @@ -681,7 +683,7 @@ Step Temp PotEng TotEng Press Volume 6400 314.34032 -3372.3317 -2904.7743 -112.34273 11472.728 6410 313.25854 -3372.5638 -2906.6155 -98.21066 11473.005 6420 311.07002 -3370.1064 -2907.4134 -48.478778 11473.281 - 6430 308.2594 -3368.5615 -2910.049 -9.5961718 11473.556 + 6430 308.2594 -3368.5615 -2910.049 -9.5961719 11473.556 6440 305.97889 -3366.4414 -2911.321 26.875052 11473.832 6450 305.2744 -3366.2669 -2912.1943 26.300361 11474.108 6460 306.05516 -3365.2176 -2909.9838 25.932573 11474.385 @@ -693,7 +695,7 @@ Step Temp PotEng TotEng Press Volume 6520 296.57455 -3360.2465 -2919.1143 173.26239 11476.077 6530 300.16073 -3360.8842 -2914.4179 123.77824 11476.37 6540 304.64027 -3362.7574 -2909.6281 51.115062 11476.665 - 6550 307.73099 -3364.5148 -2906.7883 -7.5532794 11476.962 + 6550 307.73099 -3364.5148 -2906.7883 -7.5532795 11476.962 6560 308.10139 -3365.4261 -2907.1486 -30.55659 11477.259 6570 306.05912 -3363.5882 -2908.3484 2.0091116 11477.556 6580 302.82604 -3362.2955 -2911.8648 41.1788 11477.853 @@ -707,7 +709,7 @@ Step Temp PotEng TotEng Press Volume 6660 302.79723 -3357.1378 -2906.7498 66.543491 11480.304 6670 302.65576 -3357.4508 -2907.2733 65.687167 11480.618 6680 302.43526 -3357.5844 -2907.7349 67.48788 11480.934 - 6690 301.27254 -3356.8419 -2908.7218 85.189761 11481.252 + 6690 301.27254 -3356.8419 -2908.7218 85.18976 11481.252 6700 300.12821 -3357.5596 -2911.1417 83.022207 11481.572 6710 300.73458 -3356.6477 -2909.3278 83.483602 11481.893 6720 302.46302 -3358.9638 -2909.073 39.127393 11482.217 @@ -740,7 +742,7 @@ Step Temp PotEng TotEng Press Volume 6990 313.24914 -3363.5292 -2897.5948 -175.55565 11491.454 7000 313.46314 -3362.6223 -2896.3697 -149.93067 11491.806 7010 311.83262 -3361.3064 -2897.479 -98.489539 11492.156 - 7020 308.816 -3359.227 -2899.8866 -26.315684 11492.505 + 7020 308.816 -3359.227 -2899.8866 -26.315683 11492.505 7030 305.47513 -3357.3334 -2902.9623 42.516882 11492.854 7040 303.12998 -3355.6934 -2904.8105 92.595049 11493.204 7050 302.91416 -3354.2533 -2903.6915 113.72507 11493.555 @@ -761,10 +763,10 @@ Step Temp PotEng TotEng Press Volume 7200 312.52925 -3360.0424 -2895.1788 -212.55239 11498.962 7210 309.62627 -3356.4763 -2895.9307 -149.78909 11499.3 7220 306.82253 -3354.8177 -2898.4425 -110.49657 11499.634 - 7230 304.00608 -3352.3639 -2900.1779 -63.569299 11499.967 - 7240 301.68734 -3351.5499 -2902.8128 -39.869292 11500.299 + 7230 304.00608 -3352.3639 -2900.1779 -63.569298 11499.967 + 7240 301.68734 -3351.5499 -2902.8128 -39.869291 11500.299 7250 301.20823 -3351.5326 -2903.5082 -40.920975 11500.63 - 7260 303.68075 -3352.8995 -2901.1974 -79.839548 11500.961 + 7260 303.68075 -3352.8995 -2901.1974 -79.839547 11500.961 7270 307.66947 -3354.5925 -2896.9574 -130.22118 11501.291 7280 310.25108 -3356.0316 -2894.5566 -159.43861 11501.618 7290 309.53903 -3355.8641 -2895.4482 -135.03747 11501.943 @@ -784,20 +786,20 @@ Step Temp PotEng TotEng Press Volume 7430 297.99337 -3344.5274 -2901.2849 220.07678 11506.523 7440 301.13366 -3344.4907 -2896.5772 179.9314 11506.865 7450 304.13189 -3347.2541 -2894.8809 110.27383 11507.211 - 7460 306.31414 -3349.226 -2893.607 61.562226 11507.559 - 7470 306.99747 -3349.44 -2892.8045 49.678237 11507.91 + 7460 306.31414 -3349.226 -2893.607 61.562227 11507.559 + 7470 306.99747 -3349.44 -2892.8045 49.678238 11507.91 7480 306.21822 -3349.3651 -2893.8887 55.58614 11508.261 - 7490 304.35208 -3348.4572 -2895.7566 77.115084 11508.614 + 7490 304.35208 -3348.4572 -2895.7566 77.115083 11508.614 7500 302.9243 -3346.912 -2896.3351 94.889369 11508.969 - 7510 304.26094 -3348.7339 -2896.1688 44.764975 11509.326 + 7510 304.26094 -3348.7339 -2896.1688 44.764974 11509.326 7520 308.86742 -3352.016 -2892.5991 -52.207421 11509.684 7530 314.80762 -3355.2384 -2886.9859 -157.18438 11510.042 7540 319.19313 -3357.7221 -2882.9465 -233.45784 11510.397 7550 319.60227 -3359.601 -2884.2169 -260.6929 11510.748 7560 315.41536 -3355.7427 -2886.5862 -178.23973 11511.095 - 7570 308.75704 -3350.6815 -2891.4288 -63.118977 11511.438 + 7570 308.75704 -3350.6815 -2891.4288 -63.118976 11511.438 7580 303.84735 -3346.2354 -2894.2855 20.645818 11511.781 - 7590 303.92144 -3346.8585 -2894.7984 -7.7635159 11512.124 + 7590 303.92144 -3346.8585 -2894.7984 -7.7635156 11512.124 7600 308.53261 -3350.1529 -2891.2341 -115.95083 11512.468 7610 315.08094 -3354.0432 -2885.3842 -250.87262 11512.809 7620 320.93329 -3357.8803 -2880.5163 -373.40584 11513.146 @@ -817,21 +819,21 @@ Step Temp PotEng TotEng Press Volume 7760 298.49089 -3343.5661 -2899.5835 68.36009 11517.328 7770 304.47888 -3347.2405 -2894.3513 -27.399709 11517.621 7780 309.14688 -3351.2474 -2891.4149 -113.7672 11517.914 - 7790 311.07368 -3351.7724 -2889.0739 -133.23221 11518.206 + 7790 311.07368 -3351.7724 -2889.0739 -133.23222 11518.206 7800 310.3258 -3351.8828 -2890.2967 -121.32654 11518.495 7810 307.9574 -3351.6022 -2893.5389 -90.381785 11518.782 7820 305.43581 -3350.0399 -2895.7273 -44.531992 11519.068 7830 303.7384 -3349.6714 -2897.8836 -21.94001 11519.353 7840 303.09979 -3349.7234 -2898.8854 -15.848337 11519.639 7850 302.93624 -3349.6904 -2899.0957 -14.385669 11519.924 - 7860 302.65854 -3349.7153 -2899.5337 -14.747168 11520.209 - 7870 302.86664 -3349.9225 -2899.4313 -26.79534 11520.494 + 7860 302.65854 -3349.7153 -2899.5337 -14.747167 11520.209 + 7870 302.86664 -3349.9225 -2899.4313 -26.795339 11520.494 7880 305.38257 -3350.3056 -2896.0722 -68.826155 11520.779 7890 311.72359 -3353.165 -2889.4998 -180.14303 11521.063 7900 321.55808 -3360.0045 -2881.7112 -370.77031 11521.344 7910 331.85809 -3366.5012 -2872.8874 -557.79202 11521.617 7920 338.10994 -3370.1116 -2867.1987 -666.88374 11521.881 - 7930 337.86647 -3370.4263 -2867.8756 -667.6465 11522.132 + 7930 337.86647 -3370.4263 -2867.8756 -667.64651 11522.132 7940 331.86795 -3367.0069 -2873.3785 -562.61234 11522.37 7950 322.98764 -3360.2779 -2879.8583 -387.31784 11522.598 7960 314.61616 -3354.2878 -2886.3201 -225.88351 11522.818 @@ -841,23 +843,23 @@ Step Temp PotEng TotEng Press Volume 8000 311.10839 -3352.4151 -2889.6649 -202.31202 11523.669 8010 313.6714 -3353.3854 -2886.823 -260.34751 11523.875 8020 315.51429 -3355.4694 -2886.1658 -321.103 11524.076 - 8030 316.10417 -3357.2688 -2887.0878 -359.27336 11524.27 + 8030 316.10417 -3357.2688 -2887.0878 -359.27335 11524.27 8040 315.24064 -3356.8152 -2887.9186 -350.72975 11524.458 8050 313.66316 -3355.2422 -2888.692 -314.74307 11524.64 8060 312.09836 -3354.074 -2889.8513 -277.9751 11524.815 8070 310.92505 -3353.6896 -2891.2121 -249.82225 11524.985 8080 309.74362 -3352.2501 -2891.5299 -207.09531 11525.151 8090 307.42157 -3352.309 -2895.0427 -170.25301 11525.313 - 8100 303.10439 -3348.3168 -2897.472 -70.72922 11525.472 + 8100 303.10439 -3348.3168 -2897.472 -70.729221 11525.472 8110 297.38051 -3344.6006 -2902.2696 32.550668 11525.629 8120 292.69912 -3341.2979 -2905.9302 112.87675 11525.788 8130 291.57542 -3339.1112 -2905.4149 139.63086 11525.949 8140 294.16815 -3340.7698 -2903.217 83.563887 11526.112 8150 297.6463 -3342.867 -2900.1407 13.030378 11526.278 - 8160 298.6586 -3341.3986 -2897.1665 5.2224904 11526.444 - 8170 296.9544 -3339.7519 -2898.0548 25.124234 11526.61 + 8160 298.6586 -3341.3986 -2897.1665 5.2224908 11526.444 + 8170 296.9544 -3339.7519 -2898.0548 25.124235 11526.61 8180 295.04168 -3338.7573 -2899.9051 36.477186 11526.777 - 8190 296.00958 -3339.8866 -2899.5948 -7.7425819 11526.945 + 8190 296.00958 -3339.8866 -2899.5948 -7.7425821 11526.945 8200 301.61902 -3345.5931 -2896.9577 -151.25682 11527.113 8210 311.55533 -3350.4222 -2887.0072 -325.4528 11527.278 8220 323.26779 -3358.9072 -2878.0709 -551.95234 11527.437 @@ -872,8 +874,8 @@ Step Temp PotEng TotEng Press Volume 8310 306.99003 -3349.0003 -2892.3759 -165.04701 11528.346 8320 304.8242 -3348.0026 -2894.5997 -127.29959 11528.412 8330 303.21292 -3345.5227 -2894.5165 -77.558764 11528.475 - 8340 302.16058 -3344.8542 -2895.4133 -55.579039 11528.537 - 8350 301.47629 -3346.3944 -2897.9713 -66.099611 11528.598 + 8340 302.16058 -3344.8542 -2895.4133 -55.579038 11528.537 + 8350 301.47629 -3346.3944 -2897.9713 -66.09961 11528.598 8360 301.26334 -3346.5318 -2898.4254 -69.766965 11528.658 8370 302.11633 -3346.5696 -2897.1944 -87.771656 11528.716 8380 304.69562 -3347.9876 -2894.776 -143.45346 11528.773 @@ -881,15 +883,15 @@ Step Temp PotEng TotEng Press Volume 8400 314.22236 -3354.9709 -2887.589 -351.50275 11528.877 8410 318.94753 -3357.2618 -2882.8516 -438.35192 11528.92 8420 321.99727 -3358.7358 -2879.7893 -490.67335 11528.954 - 8430 322.48885 -3359.2095 -2879.5318 -495.187 11528.979 + 8430 322.48884 -3359.2095 -2879.5318 -495.187 11528.979 8440 320.16122 -3357.9898 -2881.7743 -442.66186 11528.995 8450 315.6505 -3354.1772 -2884.671 -333.19064 11529.002 8460 310.5895 -3351.7194 -2889.741 -233.13952 11529.003 8470 306.89497 -3348.7034 -2892.2204 -143.50316 11528.999 8480 305.14217 -3347.6056 -2893.7298 -101.50711 11528.993 - 8490 304.52595 -3346.1924 -2893.2332 -75.065189 11528.984 - 8500 304.11183 -3346.4853 -2894.142 -79.392457 11528.974 - 8510 304.61174 -3345.6612 -2892.5743 -86.349138 11528.963 + 8490 304.52595 -3346.1924 -2893.2332 -75.065192 11528.984 + 8500 304.11183 -3346.4853 -2894.142 -79.392459 11528.974 + 8510 304.61174 -3345.6612 -2892.5743 -86.34914 11528.963 8520 307.88405 -3347.9486 -2889.9944 -158.48461 11528.95 8530 314.63894 -3352.4928 -2884.4912 -288.0114 11528.934 8540 322.25931 -3358.1341 -2878.7978 -435.25627 11528.912 @@ -900,17 +902,17 @@ Step Temp PotEng TotEng Press Volume 8590 312.24724 -3353.1177 -2888.6736 -266.35955 11528.663 8600 307.3095 -3351.0387 -2893.9391 -182.3061 11528.589 8610 304.18179 -3348.1622 -2895.7149 -110.96527 11528.512 - 8620 303.32282 -3347.8067 -2896.637 -94.727777 11528.433 - 8630 304.20989 -3348.4545 -2895.9653 -110.1644 11528.352 + 8620 303.32282 -3347.8067 -2896.637 -94.727775 11528.433 + 8630 304.20989 -3348.4545 -2895.9653 -110.16439 11528.352 8640 304.87942 -3347.5146 -2894.0296 -108.94149 11528.268 - 8650 303.6619 -3347.0638 -2895.3898 -100.58057 11528.183 - 8660 301.37198 -3345.789 -2897.521 -78.782284 11528.095 - 8670 300.04415 -3345.3997 -2899.1068 -81.430055 11528.006 + 8650 303.6619 -3347.0638 -2895.3898 -100.58056 11528.183 + 8660 301.37198 -3345.789 -2897.521 -78.782282 11528.095 + 8670 300.04415 -3345.3997 -2899.1068 -81.430053 11528.006 8680 300.39948 -3347.1527 -2900.3312 -127.70106 11527.916 8690 302.0573 -3348.8313 -2899.544 -185.54826 11527.822 8700 304.67801 -3351.2688 -2898.0834 -255.24311 11527.726 8710 307.27035 -3352.8996 -2895.8583 -306.0822 11527.624 - 8720 308.65642 -3352.5692 -2893.4662 -314.37489 11527.516 + 8720 308.65642 -3352.5692 -2893.4662 -314.3749 11527.516 8730 308.66128 -3351.3467 -2892.2364 -292.13143 11527.402 8740 307.74951 -3350.5864 -2892.8323 -262.84805 11527.282 8750 306.70608 -3351.0581 -2894.8561 -247.4109 11527.157 @@ -935,7 +937,7 @@ Step Temp PotEng TotEng Press Volume 8940 312.62913 -3355.7466 -2890.7345 -445.53697 11523.601 8950 315.80299 -3359.0224 -2889.2894 -525.818 11523.346 8960 315.88398 -3359.7745 -2889.921 -541.75986 11523.081 - 8970 313.2025 -3358.606 -2892.741 -503.00063 11522.806 + 8970 313.2025 -3358.606 -2892.741 -503.00064 11522.806 8980 309.83322 -3356.2057 -2895.3523 -438.12601 11522.521 8990 307.75264 -3354.7757 -2897.017 -392.17012 11522.227 9000 307.40965 -3354.2102 -2896.9616 -369.61187 11521.925 @@ -954,22 +956,22 @@ Step Temp PotEng TotEng Press Volume 9130 314.58369 -3363.218 -2895.2986 -550.97628 11517.338 9140 308.14737 -3360.0774 -2901.7315 -436.99754 11516.911 9150 305.50965 -3359.6664 -2905.2439 -387.29682 11516.476 - 9160 305.25737 -3358.1748 -2904.1276 -350.52216 11516.033 + 9160 305.25737 -3358.1748 -2904.1276 -350.52217 11516.033 9170 304.21321 -3358.4051 -2905.911 -333.00613 11515.583 9180 301.30043 -3356.3724 -2908.2109 -279.08188 11515.125 - 9190 297.70421 -3355.2106 -2912.3981 -234.60067 11514.662 + 9190 297.70421 -3355.2106 -2912.3981 -234.60068 11514.662 9200 294.72864 -3352.8745 -2914.4879 -190.01759 11514.194 9210 293.52937 -3350.5029 -2913.9003 -171.12443 11513.722 9220 295.56729 -3352.3325 -2912.6986 -234.14175 11513.245 9230 300.16589 -3357.4066 -2910.9325 -356.14708 11512.764 - 9240 304.43295 -3359.7747 -2906.9537 -437.62431 11512.275 - 9250 305.70803 -3360.0752 -2905.3577 -458.53258 11511.777 + 9240 304.43295 -3359.7747 -2906.9537 -437.6243 11512.275 + 9250 305.70803 -3360.0752 -2905.3577 -458.53257 11511.777 9260 303.83978 -3358.8637 -2906.925 -423.08933 11511.27 9270 300.66142 -3356.0164 -2908.8053 -348.9794 11510.755 9280 297.62179 -3354.8346 -2912.1447 -292.70075 11510.231 9290 295.28593 -3352.2637 -2913.0483 -230.9581 11509.702 9300 294.75163 -3352.3032 -2913.8825 -223.02087 11509.167 - 9310 297.64337 -3354.431 -2911.709 -274.89397 11508.628 + 9310 297.64337 -3354.431 -2911.709 -274.89398 11508.628 9320 303.57215 -3359.5873 -2908.0467 -390.42084 11508.082 9330 309.79552 -3364.5511 -2903.7538 -503.91945 11507.529 9340 313.2733 -3368.2661 -2902.2958 -569.87496 11506.965 @@ -977,16 +979,16 @@ Step Temp PotEng TotEng Press Volume 9360 308.18974 -3362.7557 -2904.3468 -410.87833 11505.803 9370 301.64777 -3358.914 -2910.2358 -268.2767 11505.208 9380 294.01535 -3354.0969 -2916.7713 -102.26455 11504.608 - 9390 286.42885 -3349.6998 -2923.6586 51.691324 11504.005 + 9390 286.42885 -3349.6998 -2923.6586 51.691325 11504.005 9400 280.79559 -3346.5602 -2928.898 161.85019 11503.402 9410 278.51774 -3344.5321 -2930.258 214.09562 11502.801 - 9420 279.98353 -3346.102 -2929.6477 175.53969 11502.204 - 9430 285.30471 -3350.2985 -2925.9293 58.929267 11501.609 + 9420 279.98353 -3346.102 -2929.6477 175.5397 11502.204 + 9430 285.3047 -3350.2985 -2925.9293 58.929268 11501.609 9440 294.12097 -3355.9771 -2918.4945 -113.13272 11501.015 - 9450 304.52346 -3364.1479 -2911.1923 -327.60611 11500.418 - 9460 313.17065 -3370.4081 -2904.5905 -499.91156 11499.815 + 9450 304.52346 -3364.1479 -2911.1923 -327.60612 11500.418 + 9460 313.17065 -3370.4081 -2904.5905 -499.91157 11499.815 9470 317.70096 -3373.6085 -2901.0524 -591.33903 11499.201 - 9480 317.96088 -3374.5599 -2901.6172 -608.31869 11498.575 + 9480 317.96088 -3374.5599 -2901.6172 -608.3187 11498.575 9490 315.15546 -3372.4647 -2903.6948 -552.03024 11497.937 9500 310.14563 -3369.1965 -2907.8783 -456.47625 11497.287 9510 304.02294 -3365.332 -2913.1209 -345.09093 11496.628 @@ -994,73 +996,73 @@ Step Temp PotEng TotEng Press Volume 9530 295.35504 -3360.7 -2921.3818 -202.11227 11495.289 9540 294.95012 -3361.8491 -2923.1332 -215.83415 11494.612 9550 297.65034 -3363.9567 -2921.2244 -273.55846 11493.93 - 9560 302.50211 -3368.2547 -2918.3057 -377.18333 11493.242 + 9560 302.50211 -3368.2547 -2918.3057 -377.18332 11493.242 9570 307.41371 -3370.4918 -2913.2373 -454.17068 11492.546 9580 309.54755 -3371.0591 -2910.6306 -476.92796 11491.841 - 9590 307.01513 -3370.6921 -2914.0304 -433.68137 11491.125 + 9590 307.01513 -3370.6921 -2914.0304 -433.68138 11491.125 9600 300.7544 -3365.6611 -2918.3117 -293.25954 11490.401 - 9610 293.83973 -3361.6451 -2924.5808 -152.08168 11489.67 - 9620 288.72838 -3357.746 -2928.2844 -29.797227 11488.935 - 9630 286.46956 -3354.5058 -2928.404 49.429411 11488.199 - 9640 287.18314 -3354.8959 -2927.7327 46.989264 11487.463 - 9650 290.47734 -3357.742 -2925.679 -16.148742 11486.727 - 9660 295.04968 -3360.1042 -2921.2402 -89.101721 11485.99 - 9670 298.89774 -3363.3137 -2918.726 -163.41948 11485.25 + 9610 293.83973 -3361.6451 -2924.5808 -152.08169 11489.67 + 9620 288.72838 -3357.746 -2928.2844 -29.79723 11488.935 + 9630 286.46956 -3354.5058 -2928.404 49.429412 11488.199 + 9640 287.18314 -3354.8959 -2927.7327 46.989267 11487.463 + 9650 290.47734 -3357.742 -2925.679 -16.148741 11486.727 + 9660 295.04968 -3360.1042 -2921.2402 -89.101723 11485.99 + 9670 298.89774 -3363.3137 -2918.726 -163.41949 11485.25 9680 300.53559 -3366.2722 -2919.2483 -210.72101 11484.506 9690 300.21874 -3366.3815 -2919.8288 -201.85445 11483.757 9700 298.63409 -3366.584 -2922.3885 -178.18559 11483.004 9710 296.05685 -3366.0075 -2925.6454 -135.16147 11482.247 - 9720 292.70828 -3364.2666 -2928.8852 -73.563184 11481.486 - 9730 289.58604 -3362.5351 -2931.7978 -19.522857 11480.722 - 9740 289.1845 -3363.3526 -2933.2126 -25.750404 11479.958 - 9750 292.69332 -3365.1292 -2929.77 -82.067454 11479.192 + 9720 292.70828 -3364.2666 -2928.8852 -73.563179 11481.486 + 9730 289.58604 -3362.5351 -2931.7978 -19.522852 11480.722 + 9740 289.1845 -3363.3526 -2933.2126 -25.750398 11479.958 + 9750 292.69332 -3365.1292 -2929.77 -82.067448 11479.192 9760 297.26289 -3367.5963 -2925.4402 -156.30534 11478.424 9770 300.17108 -3367.9325 -2921.4507 -186.0603 11477.652 9780 300.90451 -3366.9822 -2919.4095 -169.43615 11476.875 - 9790 299.24006 -3366.4471 -2921.3501 -124.78376 11476.095 - 9800 295.56249 -3365.1255 -2925.4986 -48.818015 11475.311 - 9810 292.10883 -3362.3646 -2927.8748 38.209427 11474.526 - 9820 291.6892 -3363.1483 -2929.2827 49.070775 11473.74 - 9830 294.80999 -3365.9657 -2927.4581 -5.1869182 11472.954 - 9840 299.01823 -3368.3079 -2923.5409 -71.924898 11472.167 + 9790 299.24006 -3366.4471 -2921.3501 -124.78377 11476.095 + 9800 295.56249 -3365.1255 -2925.4986 -48.818019 11475.311 + 9810 292.10883 -3362.3646 -2927.8748 38.209423 11474.526 + 9820 291.6892 -3363.1483 -2929.2827 49.070773 11473.74 + 9830 294.80999 -3365.9657 -2927.4581 -5.18692 11472.954 + 9840 299.01823 -3368.3079 -2923.5409 -71.924901 11472.167 9850 301.21865 -3370.0005 -2921.9606 -118.83457 11471.378 9860 300.44714 -3370.2869 -2923.3945 -125.01076 11470.586 - 9870 298.10238 -3368.497 -2925.0923 -92.599085 11469.791 - 9880 296.49009 -3368.8889 -2927.8824 -87.053628 11468.993 + 9870 298.10238 -3368.497 -2925.0923 -92.599089 11469.791 + 9880 296.49009 -3368.8889 -2927.8824 -87.05363 11468.993 9890 296.76867 -3370.5074 -2929.0865 -108.41595 11468.192 9900 299.02008 -3372.0904 -2927.3207 -142.19146 11467.389 9910 301.69925 -3372.9022 -2924.1474 -164.99169 11466.581 - 9920 302.02903 -3373.2367 -2923.9914 -158.48599 11465.77 - 9930 298.8742 -3370.2488 -2925.6961 -83.917427 11464.955 - 9940 294.48045 -3367.8988 -2929.8814 -10.603474 11464.137 - 9950 292.64582 -3367.2075 -2931.9191 17.258358 11463.318 - 9960 294.32226 -3369.3233 -2931.5413 -19.926462 11462.498 - 9970 297.41187 -3370.3834 -2928.0058 -56.315044 11461.678 - 9980 299.45194 -3373.5209 -2928.1088 -100.19732 11460.855 - 9990 299.07253 -3374.9531 -2930.1054 -94.0658 11460.029 - 10000 296.53057 -3373.7946 -2932.7278 -32.299054 11459.201 -Loop time of 1.26795 on 4 procs for 10000 steps with 500 atoms + 9920 302.02903 -3373.2367 -2923.9914 -158.48598 11465.77 + 9930 298.8742 -3370.2488 -2925.6961 -83.917419 11464.955 + 9940 294.48045 -3367.8988 -2929.8814 -10.603467 11464.137 + 9950 292.64582 -3367.2075 -2931.9191 17.258365 11463.318 + 9960 294.32226 -3369.3233 -2931.5413 -19.926455 11462.498 + 9970 297.41187 -3370.3834 -2928.0058 -56.315037 11461.678 + 9980 299.45194 -3373.5209 -2928.1088 -100.19731 11460.855 + 9990 299.07253 -3374.9531 -2930.1054 -94.065799 11460.029 + 10000 296.53057 -3373.7946 -2932.7278 -32.299057 11459.201 +Loop time of 3.44538 on 1 procs for 10000 steps with 500 atoms -Performance: 681.414 ns/day, 0.035 hours/ns, 7886.731 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 250.770 ns/day, 0.096 hours/ns, 2902.433 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 | 0.54216 | 0.56649 | 0.58512 | 2.2 | 44.68 -Bond | 0.00054264 | 0.00055677 | 0.00057769 | 0.1 | 0.04 -Neigh | 0.0069451 | 0.0071718 | 0.007571 | 0.3 | 0.57 -Comm | 0.3303 | 0.35426 | 0.3731 | 2.8 | 27.94 -Output | 0.015469 | 0.015609 | 0.015766 | 0.1 | 1.23 -Modify | 0.22391 | 0.23088 | 0.23584 | 1.1 | 18.21 -Other | | 0.09299 | | | 7.33 +Pair | 2.5497 | 2.5497 | 2.5497 | 0.0 | 74.00 +Bond | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.02 +Neigh | 0.029731 | 0.029731 | 0.029731 | 0.0 | 0.86 +Comm | 0.088721 | 0.088721 | 0.088721 | 0.0 | 2.58 +Output | 0.0089715 | 0.0089715 | 0.0089715 | 0.0 | 0.26 +Modify | 0.34232 | 0.34232 | 0.34232 | 0.0 | 9.94 +Other | | 0.4253 | | | 12.34 -Nlocal: 125 ave 128 max 122 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Nghost: 895.75 ave 901 max 889 min -Histogram: 1 0 0 0 0 1 1 0 0 1 -Neighs: 3711 ave 3786 max 3601 min -Histogram: 1 0 0 0 1 0 0 0 0 2 +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1636 ave 1636 max 1636 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 14844 ave 14844 max 14844 min +Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 29.688 @@ -1069,4 +1071,4 @@ Neighbor list builds = 31 Dangerous builds = 0 #write_data ${rep}/lj-out.data -Total wall time: 0:00:01 +Total wall time: 0:00:03 diff --git a/examples/USER/misc/grem/lj-temper/in.gREM-temper b/examples/USER/misc/grem/lj-temper/in.gREM-temper index 874dce039e..9e94edec79 100644 --- a/examples/USER/misc/grem/lj-temper/in.gREM-temper +++ b/examples/USER/misc/grem/lj-temper/in.gREM-temper @@ -11,8 +11,8 @@ atom_style full pair_style lj/cut 5.0 # LJ particles -print "This is replica: ${rep}" log ${rep}/log.lammps.${rep} +print "This is replica: ${rep}" read_data ${rep}/lj.data @@ -26,6 +26,6 @@ fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 1000 fix fxgREM all grem ${lambda} -.03 -30000 fxnpt thermo_modify press fxgREM_press -grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} +temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} #write_data ${rep}/lj-out.data diff --git a/src/USER-MISC/temper_grem.h b/src/USER-MISC/temper_grem.h index a8f69834a9..53b8a91446 100644 --- a/src/USER-MISC/temper_grem.h +++ b/src/USER-MISC/temper_grem.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS -CommandStyle(grem,TemperGrem) +CommandStyle(temper/grem,TemperGrem) #else diff --git a/src/pair_tersoff_mod_c.cpp b/src/pair_tersoff_mod_c.cpp new file mode 100644 index 0000000000..712e0482a8 --- /dev/null +++ b/src/pair_tersoff_mod_c.cpp @@ -0,0 +1,196 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Ganga P Purja Pun (George Mason University, Fairfax) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_tersoff_mod_c.h" +#include "atom.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "force.h" +#include "comm.h" +#include "memory.h" +#include "error.h" + +#include "math_const.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +#define MAXLINE 1024 +#define DELTA 4 + +/* ---------------------------------------------------------------------- */ + +void PairTersoffMODC::read_file(char *file) +{ + int params_per_line = 21; + char **words = new char*[params_per_line+1]; + + memory->sfree(params); + params = NULL; + nparams = maxparam = 0; + + // open file on proc 0 + + FILE *fp; + if (comm->me == 0) { + fp = force->open_potential(file); + if (fp == NULL) { + char str[128]; + sprintf(str,"Cannot open Tersoff potential file %s",file); + error->one(FLERR,str); + } + } + + // read each line out of file, skipping blank lines or leading '#' + // store line of params if all 3 element tags are in element list + + int n,nwords,ielement,jelement,kelement; + char line[MAXLINE],*ptr; + int eof = 0; + + while (1) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fp); + if (ptr == NULL) { + eof = 1; + fclose(fp); + } else n = strlen(line) + 1; + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = atom->count_words(line); + if (nwords == 0) continue; + + // concatenate additional lines until have params_per_line words + + while (nwords < params_per_line) { + n = strlen(line); + if (comm->me == 0) { + ptr = fgets(&line[n],MAXLINE-n,fp); + if (ptr == NULL) { + eof = 1; + fclose(fp); + } else n = strlen(line) + 1; + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = atom->count_words(line); + } + + if (nwords != params_per_line) + error->all(FLERR,"Incorrect format in Tersoff potential file"); + + // words = ptrs to all words in line + + nwords = 0; + words[nwords++] = strtok(line," \t\n\r\f"); + while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; + + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next line + + for (ielement = 0; ielement < nelements; ielement++) + if (strcmp(words[0],elements[ielement]) == 0) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (strcmp(words[1],elements[jelement]) == 0) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (strcmp(words[2],elements[kelement]) == 0) break; + if (kelement == nelements) continue; + + // load up parameter settings and error check their values + + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } + + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].powerm = atof(words[3]); + params[nparams].lam3 = atof(words[4]); + params[nparams].h = atof(words[5]); + params[nparams].powern = atof(words[6]); + params[nparams].beta = atof(words[7]); + params[nparams].lam2 = atof(words[8]); + params[nparams].bigb = atof(words[9]); + params[nparams].bigr = atof(words[10]); + params[nparams].bigd = atof(words[11]); + params[nparams].lam1 = atof(words[12]); + params[nparams].biga = atof(words[13]); + params[nparams].powern_del = atof(words[14]); + params[nparams].c1 = atof(words[15]); + params[nparams].c2 = atof(words[16]); + params[nparams].c3 = atof(words[17]); + params[nparams].c4 = atof(words[18]); + params[nparams].c5 = atof(words[19]); + params[nparams].c0 = atof(words[20]); + + // currently only allow m exponent of 1 + + params[nparams].powermint = int(params[nparams].powerm); + + if ( + params[nparams].lam3 < 0.0 || params[nparams].powern < 0.0 || + params[nparams].beta < 0.0 || params[nparams].lam2 < 0.0 || + params[nparams].bigb < 0.0 || params[nparams].bigr < 0.0 || + params[nparams].bigd < 0.0 || + params[nparams].bigd > params[nparams].bigr || + params[nparams].lam3 < 0.0 || params[nparams].biga < 0.0 || + params[nparams].powerm - params[nparams].powermint != 0.0 || + (params[nparams].powermint != 3 && params[nparams].powermint != 1)) + error->all(FLERR,"Illegal Tersoff parameter"); + + nparams++; + } + + delete [] words; +} + +/* ---------------------------------------------------------------------- */ + +void PairTersoffMODC::repulsive(Param *param, double rsq, double &fforce, + int eflag, double &eng) +{ + double r,tmp_fc,tmp_fc_d,tmp_exp; + + r = sqrt(rsq); + tmp_fc = ters_fc(r,param); + tmp_fc_d = ters_fc_d(r,param); + tmp_exp = exp(-param->lam1 * r); + fforce = -param->biga * tmp_exp * (tmp_fc_d - tmp_fc * param->lam1) / r - param->c0 * tmp_fc_d / r; + if (eflag) eng = tmp_fc * param->biga * tmp_exp + param->c0 * tmp_fc; +} + diff --git a/src/pair_tersoff_mod_c.h b/src/pair_tersoff_mod_c.h new file mode 100644 index 0000000000..5372bc2b15 --- /dev/null +++ b/src/pair_tersoff_mod_c.h @@ -0,0 +1,66 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(tersoff/mod/c,PairTersoffMODC) + +#else + +#ifndef LMP_PAIR_TERSOFF_MOD_C_H +#define LMP_PAIR_TERSOFF_MOD_C_H + +#include "pair_tersoff_mod.h" + +namespace LAMMPS_NS { + +class PairTersoffMODC : public PairTersoffMOD { + public: + PairTersoffMODC(class LAMMPS *lmp) : PairTersoffMOD(lmp) {}; + ~PairTersoffMODC() {} + + protected: + void read_file(char *); + void repulsive(Param *, double, double &, int, double &); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Cannot open Tersoff potential file %s + +The specified potential file cannot be opened. Check that the path +and name are correct. + +E: Incorrect format in Tersoff potential file + +Incorrect number of words per line in the potential file. + +E: Illegal Tersoff parameter + +One or more of the coefficients defined in the potential file is +invalid. + +E: Potential file has duplicate entry + +The potential file has more than one entry for the same element. + +E: Potential file is missing an entry + +The potential file does not have a needed entry. + +*/