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 d2058eb28e54014c75668efdfeb1ed2d68f2ed02..22998f8893f6cd99a109ec1ed1a2f7e7cc9aba6a 100644
--- a/examples/USER/misc/grem/lj-temper/0/log.lammps.0
+++ b/examples/USER/misc/grem/lj-temper/0/log.lammps.0
@@ -16,7 +16,7 @@ read_data 0/lj.data
#dump dump all xyz 1000 ${rep}/dump.xyz
-thermo 10
+thermo 100
thermo_style custom step temp pe etotal press vol
timestep 1.0
@@ -29,8 +29,8 @@ fix fxgREM all grem ${lambda} -.03 -30000 fxnpt
fix fxgREM all grem 900 -.03 -30000 fxnpt
thermo_modify press fxgREM_press
-temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
-temper/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
@@ -41,1031 +41,131 @@ Neighbor list info ...
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
- 20 309.92197 -3421.585 -2960.5996 -26.370593 11328.97
- 30 311.99962 -3423.9618 -2959.886 -76.248163 11328.972
- 40 310.18839 -3423.1727 -2961.791 -52.274449 11328.972
- 50 305.15121 -3421.0067 -2967.1174 16.259045 11328.972
- 60 299.39836 -3419.7932 -2974.4609 80.723613 11328.972
- 70 295.2947 -3418.3682 -2979.1397 134.53808 11328.974
- 80 293.51832 -3416.8126 -2980.2263 170.69406 11328.978
- 90 293.4313 -3417.1659 -2980.7091 170.93297 11328.985
100 294.63941 -3417.2566 -2979.0028 164.62038 11328.996
- 110 297.25348 -3418.8518 -2976.7098 131.78524 11329.01
- 120 300.50388 -3420.1147 -2973.138 98.057487 11329.026
- 130 302.95328 -3421.3632 -2970.7432 69.182017 11329.044
- 140 304.05933 -3423.5076 -2971.2424 38.480693 11329.064
- 150 304.21872 -3423.9853 -2971.483 33.117628 11329.084
- 160 304.38371 -3423.5475 -2970.7998 39.859883 11329.105
- 170 304.80117 -3423.3687 -2970.0001 43.810288 11329.127
- 180 305.13983 -3423.6759 -2969.8035 46.007676 11329.15
- 190 304.94578 -3422.9246 -2969.3408 69.449779 11329.173
200 302.86941 -3421.7405 -2971.2452 116.35909 11329.199
- 210 297.662 -3418.57 -2975.8203 210.54052 11329.226
- 220 290.84972 -3416.2934 -2983.6765 300.40584 11329.257
- 230 286.66935 -3413.5161 -2987.1171 365.46428 11329.294
- 240 288.43119 -3414.2821 -2985.2626 333.78695 11329.338
- 250 295.9831 -3417.8591 -2977.6067 218.31479 11329.388
- 260 305.50936 -3422.3128 -2967.8908 75.635176 11329.443
- 270 311.52891 -3425.6438 -2962.2682 -26.093631 11329.498
- 280 311.04895 -3425.0078 -2962.346 -28.116138 11329.554
- 290 305.15136 -3421.6115 -2967.722 47.657742 11329.609
300 297.43413 -3417.6882 -2975.2774 143.60143 11329.666
- 310 292.00918 -3415.3303 -2980.9888 202.75098 11329.725
- 320 291.38867 -3415.1495 -2981.731 200.97437 11329.788
- 330 294.86583 -3417.316 -2978.7254 144.54327 11329.854
- 340 299.07345 -3420.9058 -2976.0567 71.367848 11329.924
- 350 301.19767 -3421.4636 -2973.4549 53.019075 11329.994
- 360 301.40218 -3421.5686 -2973.2557 57.550459 11330.066
- 370 301.60343 -3421.1465 -2972.5342 71.264067 11330.139
- 380 302.3767 -3422.2013 -2972.4389 65.704342 11330.213
- 390 302.18634 -3422.1079 -2972.6286 79.588346 11330.289
400 300.1465 -3421.466 -2975.0208 108.02406 11330.366
- 410 297.66938 -3418.4992 -2975.7385 159.37689 11330.446
- 420 296.70991 -3417.6203 -2976.2868 170.02926 11330.528
- 430 297.60515 -3417.4218 -2974.7567 154.72136 11330.614
- 440 299.48021 -3419.166 -2973.7119 108.67344 11330.703
- 450 301.07427 -3420.2418 -2972.4166 73.295179 11330.793
- 460 302.09454 -3419.8407 -2970.498 61.278464 11330.886
- 470 302.70993 -3420.5493 -2970.2912 41.512266 11330.979
- 480 302.81262 -3420.9993 -2970.5885 29.560402 11331.073
- 490 302.14786 -3420.5338 -2971.1117 34.608836 11331.168
500 300.2847 -3419.7205 -2973.0698 51.93802 11331.264
- 510 297.96748 -3418.545 -2975.3409 76.76076 11331.361
- 520 296.76806 -3417.8075 -2976.3875 89.385785 11331.459
- 530 296.70055 -3417.2493 -2975.9297 92.386458 11331.559
- 540 296.45476 -3416.8648 -2975.9109 92.522412 11331.661
- 550 296.25617 -3416.6349 -2975.9763 88.090319 11331.765
- 560 297.43141 -3416.0497 -2973.643 77.975047 11331.87
- 570 299.89275 -3417.4354 -2971.3677 40.26193 11331.977
- 580 301.71033 -3418.492 -2969.7207 18.941485 11332.085
- 590 301.0837 -3418.833 -2970.9938 31.38825 11332.194
600 297.98642 -3416.0758 -2972.8436 102.67264 11332.303
- 610 293.64246 -3415.1849 -2978.414 160.19415 11332.414
- 620 290.00186 -3412.9426 -2981.5869 218.76366 11332.528
- 630 289.94928 -3413.9664 -2982.6888 200.08217 11332.646
- 640 295.74572 -3416.2545 -2976.3551 112.68119 11332.768
- 650 306.46178 -3421.9655 -2966.1269 -54.544301 11332.892
- 660 317.10206 -3428.5703 -2956.905 -227.40954 11333.015
- 670 322.23923 -3430.6661 -2951.3597 -299.41158 11333.135
- 680 320.5723 -3431.1325 -2954.3055 -291.13842 11333.248
- 690 314.82311 -3427.6765 -2959.401 -196.15735 11333.357
700 308.88819 -3423.7386 -2964.2908 -84.991092 11333.461
- 710 304.9868 -3422.1526 -2968.5078 -11.177461 11333.565
- 720 303.01004 -3420.6298 -2969.9253 49.289549 11333.668
- 730 300.99168 -3420.0074 -2972.3051 98.740194 11333.772
- 740 296.94374 -3418.2214 -2976.5401 171.9416 11333.877
- 750 291.19139 -3414.7802 -2981.6551 269.15521 11333.987
- 760 285.41566 -3412.3799 -2987.8457 343.50487 11334.101
- 770 281.59912 -3410.3161 -2991.4588 384.62499 11334.222
- 780 282.54974 -3410.6705 -2990.3991 347.61696 11334.35
- 790 289.63184 -3414.2713 -2983.4659 218.95403 11334.485
800 300.03002 -3418.2447 -2971.9728 61.530839 11334.623
- 810 308.28446 -3421.2641 -2962.7143 -61.683906 11334.763
- 820 310.71517 -3422.3726 -2960.2073 -105.82674 11334.902
- 830 307.51937 -3421.5347 -2964.1229 -72.21706 11335.04
- 840 302.15103 -3417.4936 -2968.0669 22.7566 11335.176
- 850 298.13259 -3415.5869 -2972.1373 83.701724 11335.312
- 860 296.67204 -3414.9826 -2973.7055 105.71932 11335.45
- 870 296.58815 -3416.3914 -2975.239 86.7842 11335.59
- 880 296.07017 -3416.0022 -2975.6203 85.129741 11335.731
- 890 294.71487 -3416.6313 -2978.2652 73.985492 11335.875
900 294.38296 -3416.7286 -2978.8563 59.4512 11336.02
- 910 297.14646 -3417.0839 -2975.1011 20.162699 11336.166
- 920 302.00677 -3420.216 -2971.0038 -63.001904 11336.312
- 930 305.93557 -3421.8253 -2966.7693 -118.84051 11336.457
- 940 307.40744 -3421.9192 -2964.6739 -136.4053 11336.601
- 950 306.77038 -3421.3363 -2965.0386 -128.88393 11336.742
- 960 305.29301 -3420.0641 -2965.9639 -105.70523 11336.88
- 970 304.01625 -3420.7347 -2968.5336 -106.83536 11337.017
- 980 303.31176 -3420.3825 -2969.2293 -99.75059 11337.151
- 990 302.52222 -3420.1179 -2970.139 -91.350072 11337.284
1000 301.55478 -3419.3685 -2970.8287 -70.828164 11337.415
- 1010 300.80872 -3419.1273 -2971.6971 -51.456861 11337.545
- 1020 300.39394 -3419.1869 -2972.3737 -30.06259 11337.674
- 1030 299.3407 -3418.7917 -2973.5451 8.5095011 11337.802
- 1040 296.64408 -3417.0339 -2975.7983 76.942673 11337.931
- 1050 292.71654 -3415.0454 -2979.6518 150.13917 11338.061
- 1060 290.03112 -3413.9503 -2982.551 191.32381 11338.195
- 1070 291.18322 -3413.4876 -2980.3746 184.12677 11338.331
- 1080 295.92737 -3415.6386 -2975.4691 109.66058 11338.472
- 1090 301.38195 -3418.4174 -2970.1346 17.470646 11338.614
1100 304.76191 -3420.01 -2966.6997 -46.02246 11338.757
- 1110 305.67145 -3421.0035 -2966.3404 -77.688687 11338.899
- 1120 304.63891 -3419.6947 -2966.5674 -58.912495 11339.04
- 1130 302.03115 -3418.5064 -2969.258 -22.869742 11339.18
- 1140 298.58726 -3417.0257 -2972.8997 25.472397 11339.319
- 1150 295.27588 -3415.3487 -2976.1482 73.241528 11339.459
- 1160 292.9158 -3415.0775 -2979.3875 92.346457 11339.6
- 1170 292.32496 -3415.4399 -2980.6287 85.260271 11339.743
- 1180 294.10212 -3416.085 -2978.6304 55.687553 11339.888
- 1190 297.62415 -3417.2237 -2974.5303 10.398915 11340.033
1200 300.87935 -3418.357 -2970.8218 -27.557375 11340.179
- 1210 302.10425 -3419.2477 -2969.8905 -43.340394 11340.325
- 1220 301.30073 -3418.7116 -2970.5496 -24.958889 11340.469
- 1230 299.19878 -3417.6477 -2972.6122 9.1129556 11340.614
- 1240 296.57738 -3416.582 -2975.4456 44.677497 11340.759
- 1250 294.7463 -3415.5249 -2977.1121 71.138297 11340.904
- 1260 295.03023 -3415.1473 -2976.3122 71.685459 11341.051
- 1270 297.27714 -3416.95 -2974.7728 32.147349 11341.2
- 1280 299.58047 -3418.5205 -2972.9172 -3.9755183 11341.349
- 1290 299.93811 -3418.7063 -2972.5711 -9.1750938 11341.498
1300 297.90925 -3416.7586 -2973.6412 27.202549 11341.647
- 1310 294.65437 -3414.3209 -2976.0448 75.461621 11341.797
- 1320 292.32951 -3413.8001 -2978.9821 92.928442 11341.948
- 1330 291.73106 -3413.4999 -2979.5721 91.541739 11342.101
- 1340 292.46822 -3412.9545 -2977.9302 79.39213 11342.255
- 1350 294.51754 -3415.0485 -2976.9759 25.453397 11342.412
- 1360 298.37904 -3417.0121 -2973.1958 -39.401903 11342.568
- 1370 303.20597 -3420.2573 -2969.2614 -123.63065 11342.725
- 1380 306.63864 -3421.4786 -2965.3768 -170.50872 11342.878
- 1390 306.88908 -3422.1346 -2965.6603 -183.28528 11343.029
1400 304.0426 -3421.0828 -2968.8425 -150.93733 11343.177
- 1410 299.66949 -3418.9914 -2973.2558 -94.9749 11343.322
- 1420 295.75762 -3417.9258 -2978.0088 -56.871182 11343.465
- 1430 294.21861 -3416.4882 -2978.8603 -36.38455 11343.607
- 1440 296.29159 -3417.4116 -2976.7003 -73.334676 11343.749
- 1450 301.43074 -3419.369 -2971.0136 -145.05567 11343.889
- 1460 306.46756 -3422.067 -2966.2197 -219.74649 11344.026
- 1470 307.07703 -3424.0867 -2967.3329 -247.49745 11344.159
- 1480 302.2323 -3420.8317 -2971.284 -168.81147 11344.288
- 1490 295.91077 -3416.961 -2976.8162 -69.501498 11344.414
1500 293.50425 -3416.0019 -2979.4366 -32.703088 11344.538
- 1510 296.38451 -3416.9434 -2976.0939 -58.867745 11344.662
- 1520 300.86865 -3418.8323 -2971.313 -111.47355 11344.785
- 1530 302.55532 -3421.141 -2971.1129 -151.60859 11344.905
- 1540 300.12591 -3419.9051 -2973.4905 -123.34016 11345.023
- 1550 295.72707 -3416.6169 -2976.7453 -60.531918 11345.139
- 1560 293.2099 -3414.2866 -2978.1591 -24.591334 11345.254
- 1570 294.28758 -3415.2297 -2977.4993 -53.252019 11345.368
- 1580 297.21835 -3417.3791 -2975.2893 -106.9868 11345.481
- 1590 298.97978 -3417.2215 -2972.5118 -122.34188 11345.592
1600 298.70817 -3416.4247 -2972.1189 -111.16189 11345.702
- 1610 297.71642 -3416.7078 -2973.8772 -103.17121 11345.809
- 1620 297.11447 -3416.6639 -2974.7287 -92.752723 11345.914
- 1630 297.30695 -3415.7074 -2973.4858 -77.698896 11346.018
- 1640 298.78349 -3416.9822 -2972.5644 -98.097519 11346.12
- 1650 301.16284 -3418.193 -2970.2361 -122.32653 11346.22
- 1660 302.06844 -3419.0456 -2969.7417 -128.70176 11346.319
- 1670 299.50439 -3416.69 -2971.1999 -72.217359 11346.415
- 1680 294.73969 -3414.2685 -2975.8655 -2.7377727 11346.51
- 1690 291.74851 -3412.8781 -2978.9243 34.143745 11346.605
1700 293.12426 -3415.1528 -2979.1527 -12.438698 11346.701
- 1710 297.66889 -3416.8012 -2974.0413 -84.291158 11346.796
- 1720 303.18954 -3420.7905 -2969.819 -194.16156 11346.89
- 1730 307.99174 -3423.4945 -2965.3802 -281.31997 11346.98
- 1740 310.44287 -3424.8708 -2963.1106 -328.29545 11347.066
- 1750 309.0034 -3422.4258 -2962.8067 -292.43283 11347.145
- 1760 303.32174 -3419.9269 -2968.7588 -216.31399 11347.219
- 1770 295.38441 -3414.8376 -2975.4757 -89.076671 11347.289
- 1780 288.58524 -3411.9108 -2982.6621 3.0132998 11347.357
- 1790 286.12 -3410.7894 -2985.2076 35.206418 11347.425
1800 289.23529 -3413.4211 -2983.2055 -27.234713 11347.494
- 1810 297.14401 -3417.0419 -2975.0627 -143.73517 11347.563
- 1820 306.76876 -3423.1173 -2966.822 -303.83015 11347.628
- 1830 313.74855 -3426.5388 -2959.8616 -411.15416 11347.689
- 1840 315.46423 -3428.4633 -2959.2341 -457.59523 11347.741
- 1850 313.12768 -3426.6133 -2960.8595 -424.12945 11347.785
- 1860 309.05655 -3425.1952 -2965.497 -376.68901 11347.822
- 1870 304.34244 -3420.9558 -2968.2695 -287.77517 11347.851
- 1880 299.24405 -3418.3655 -2973.2627 -213.86081 11347.875
- 1890 294.61776 -3416.411 -2978.1894 -151.41806 11347.894
1900 292.62679 -3415.5324 -2980.2722 -121.80014 11347.911
- 1910 294.72445 -3415.1512 -2976.7709 -126.45908 11347.926
- 1920 298.52848 -3416.955 -2972.9165 -166.49847 11347.938
- 1930 300.00062 -3417.8341 -2971.6059 -176.48502 11347.948
- 1940 297.49521 -3415.7692 -2973.2676 -123.76195 11347.954
- 1950 292.71263 -3413.4715 -2978.0837 -54.263616 11347.958
- 1960 288.44322 -3411.96 -2982.9226 -3.4208938 11347.96
- 1970 287.06595 -3411.5212 -2984.5323 8.2328493 11347.963
- 1980 289.12422 -3412.2988 -2982.2484 -22.331306 11347.966
- 1990 292.66135 -3414.7468 -2979.4352 -83.979412 11347.969
2000 295.3705 -3415.4594 -2976.1182 -118.35918 11347.97
- 2010 296.19204 -3416.5306 -2975.9674 -139.92814 11347.969
- 2020 294.90329 -3415.3424 -2976.6961 -117.84509 11347.965
- 2030 292.6706 -3414.068 -2978.7427 -85.454237 11347.96
- 2040 291.1965 -3413.4421 -2980.3094 -65.359696 11347.953
- 2050 291.49792 -3414.5074 -2980.9263 -74.906718 11347.944
- 2060 292.19872 -3414.5905 -2979.9671 -72.703722 11347.934
- 2070 291.30976 -3414.6532 -2981.352 -57.588834 11347.923
- 2080 289.10508 -3413.39 -2983.3681 -18.360635 11347.911
- 2090 287.50207 -3411.9051 -2984.2676 16.153245 11347.899
2100 288.3131 -3411.9071 -2983.0632 11.471141 11347.887
- 2110 292.7849 -3412.9764 -2977.481 -35.718949 11347.876
- 2120 300.57092 -3418.0984 -2971.022 -153.11266 11347.863
- 2130 308.35058 -3421.907 -2963.2588 -250.25017 11347.848
- 2140 311.5324 -3423.2455 -2959.8647 -278.53274 11347.828
- 2150 307.94447 -3422.1891 -2964.145 -226.03646 11347.803
- 2160 300.34725 -3418.3064 -2971.5626 -113.33777 11347.774
- 2170 294.74346 -3414.2591 -2975.8505 -21.9587 11347.743
- 2180 295.93182 -3414.4537 -2974.2776 -40.912863 11347.712
- 2190 303.44883 -3417.7303 -2966.3732 -151.31949 11347.679
2200 312.55009 -3422.4761 -2957.5815 -294.72858 11347.644
- 2210 318.70677 -3425.8585 -2951.8063 -399.95463 11347.603
- 2220 320.41031 -3427.2357 -2950.6497 -442.80939 11347.555
- 2230 317.89639 -3425.9407 -2953.0939 -415.74038 11347.499
- 2240 311.79167 -3423.3458 -2959.5794 -339.24833 11347.434
- 2250 302.71984 -3419.1129 -2968.84 -217.78603 11347.364
- 2260 292.68143 -3414.7896 -2979.4482 -88.707316 11347.289
- 2270 285.16359 -3411.4881 -2987.3289 8.1302473 11347.213
- 2280 282.20047 -3411.4188 -2991.667 31.275399 11347.137
- 2290 282.97286 -3412.5859 -2991.6852 8.3448595 11347.061
2300 285.92437 -3414.5956 -2989.3047 -43.986075 11346.986
- 2310 290.33396 -3416.2907 -2984.441 -102.13915 11346.91
- 2320 295.06958 -3419.206 -2980.3124 -171.55177 11346.832
- 2330 298.20563 -3419.9941 -2976.4358 -196.58253 11346.751
- 2340 298.24805 -3420.126 -2976.5046 -183.81627 11346.666
- 2350 295.73298 -3418.6941 -2978.8137 -130.56758 11346.578
- 2360 292.97371 -3416.3488 -2980.5726 -65.991294 11346.487
- 2370 292.09981 -3414.8303 -2980.3539 -30.554608 11346.395
- 2380 293.80369 -3415.9363 -2978.9256 -51.800628 11346.303
- 2390 297.03927 -3418.346 -2976.5226 -106.6691 11346.209
2400 300.19294 -3419.6619 -2973.1476 -153.30034 11346.114
- 2410 302.52849 -3420.5618 -2970.5736 -190.20449 11346.016
- 2420 304.2705 -3421.2905 -2968.7112 -218.07039 11345.914
- 2430 305.85619 -3422.0724 -2967.1345 -239.56699 11345.808
- 2440 307.32492 -3421.8749 -2964.7524 -241.23506 11345.698
- 2450 308.04007 -3421.6876 -2963.5014 -229.18194 11345.583
- 2460 307.04877 -3421.4201 -2964.7084 -197.70237 11345.464
- 2470 304.24305 -3420.3614 -2967.8229 -141.79187 11345.341
- 2480 300.73751 -3418.8189 -2971.4947 -77.902376 11345.216
- 2490 297.83991 -3416.796 -2973.7818 -19.331564 11345.089
2500 295.61459 -3415.1159 -2975.4116 20.33969 11344.962
- 2510 293.90955 -3414.2261 -2977.0579 37.36597 11344.835
- 2520 293.2758 -3413.4831 -2977.2576 38.441637 11344.709
- 2530 294.10044 -3414.2709 -2976.8188 8.2781685 11344.583
- 2540 295.79126 -3415.4982 -2975.5312 -32.653729 11344.458
- 2550 297.46851 -3415.6663 -2973.2045 -58.295967 11344.332
- 2560 299.11686 -3416.6084 -2971.6947 -88.286189 11344.205
- 2570 301.18226 -3416.5779 -2968.5922 -103.49957 11344.077
- 2580 302.63024 -3417.5501 -2967.4106 -120.78148 11343.946
- 2590 301.58639 -3417.9123 -2969.3254 -110.85339 11343.813
2600 297.71268 -3415.7827 -2972.9577 -52.926913 11343.679
- 2610 293.37251 -3411.9709 -2975.6016 24.038394 11343.543
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- 8090 276.13194 -3418.6908 -3007.9654 806.15991 11282.08
- 8100 271.57451 -3415.5622 -3011.6157 895.60328 11282.114
- 8110 272.27177 -3415.7638 -3010.7802 895.73438 11282.166
- 8120 278.33087 -3418.4241 -3004.428 815.85092 11282.234
- 8130 286.63837 -3422.4913 -2996.1384 694.39734 11282.317
- 8140 293.45608 -3425.6684 -2989.1747 590.47427 11282.413
- 8150 297.15953 -3427.7827 -2985.7804 524.06717 11282.521
- 8160 298.70193 -3429.3223 -2985.0258 485.92607 11282.639
- 8170 300.054 -3431.4225 -2985.1149 447.8404 11282.766
- 8180 302.24887 -3431.583 -2982.0107 428.76032 11282.902
- 8190 304.50701 -3431.9095 -2978.9784 405.6857 11283.046
- 8200 306.05822 -3433.0563 -2977.8179 373.61225 11283.198
- 8210 307.32458 -3433.5323 -2976.4102 348.46047 11283.357
- 8220 307.90025 -3433.6555 -2975.6772 333.22105 11283.523
- 8230 306.49097 -3432.2373 -2976.3552 355.02074 11283.696
- 8240 302.75529 -3430.2898 -2979.9642 407.00244 11283.875
- 8250 297.96689 -3426.7547 -2983.5515 493.91679 11284.062
- 8260 293.45872 -3425.6021 -2989.1045 557.9576 11284.258
- 8270 289.8701 -3423.7354 -2992.5756 626.77908 11284.465
- 8280 286.90652 -3422.0552 -2995.3035 685.47532 11284.685
- 8290 284.79158 -3421.1984 -2997.5925 720.02968 11284.917
- 8300 285.07874 -3419.8547 -2995.8217 731.64129 11285.163
- 8310 288.80146 -3422.3612 -2992.7909 663.8748 11285.422
- 8320 294.43367 -3425.5762 -2987.6284 570.14609 11285.695
- 8330 298.51541 -3427.8686 -2983.8496 501.58366 11285.978
- 8340 298.28493 -3428.4859 -2984.8096 494.6078 11286.272
- 8350 293.48784 -3426.5098 -2989.9689 564.45748 11286.575
- 8360 285.96676 -3420.9138 -2995.5599 704.16208 11286.889
- 8370 278.92604 -3416.3578 -3001.4765 826.2316 11287.216
- 8380 276.33394 -3415.1152 -3004.0894 866.29455 11287.56
- 8390 280.20386 -3416.7611 -2999.9791 808.94435 11287.92
- 8400 288.93442 -3421.4006 -2991.6325 666.97644 11288.295
- 8410 298.63666 -3427.0646 -2982.8652 498.14804 11288.683
- 8420 305.92311 -3430.7073 -2975.6698 370.94338 11289.081
- 8430 308.85543 -3430.2889 -2970.8899 331.56735 11289.486
- 8440 306.72102 -3430.8321 -2974.6079 331.41968 11289.899
- 8450 300.24072 -3426.6626 -2980.0773 429.03777 11290.318
- 8460 291.94914 -3424.0735 -2989.8213 528.31122 11290.745
- 8470 284.71828 -3420.057 -2996.5602 635.95586 11291.183
- 8480 280.3389 -3418.018 -3001.0352 691.56587 11291.634
- 8490 280.16347 -3418.2482 -3001.5262 678.18803 11292.097
- 8500 285.02268 -3420.6428 -2996.6932 592.86277 11292.574
- 8510 293.48997 -3424.7363 -2988.1922 458.52531 11293.062
- 8520 301.93246 -3428.947 -2979.8454 325.9403 11293.56
- 8530 307.0874 -3429.7708 -2973.0016 266.27939 11294.064
- 8540 307.22233 -3429.7422 -2972.7722 263.77874 11294.574
- 8550 303.4199 -3428.6242 -2977.3101 309.75736 11295.09
- 8560 298.48932 -3425.2237 -2981.2435 391.21386 11295.612
- 8570 294.72967 -3423.0798 -2984.6918 445.66757 11296.142
- 8580 292.61418 -3423.0894 -2987.848 458.85993 11296.68
- 8590 291.15761 -3422.5128 -2989.438 467.54571 11297.228
- 8600 290.46271 -3422.4537 -2990.4124 457.65683 11297.786
- 8610 291.48833 -3422.7409 -2989.1741 426.77096 11298.352
- 8620 293.63284 -3423.8604 -2987.1038 376.15147 11298.927
- 8630 295.0347 -3423.6761 -2984.8344 346.04773 11299.51
- 8640 294.80386 -3423.5784 -2985.08 330.58372 11300.1
- 8650 293.01006 -3422.8162 -2986.9859 339.64394 11300.698
- 8660 290.14027 -3421.7682 -2990.2066 365.20134 11301.302
- 8670 287.17208 -3421.0621 -2993.9154 390.13854 11301.914
- 8680 285.60338 -3419.6216 -2994.8082 413.38068 11302.533
- 8690 285.89581 -3420.7056 -2995.4572 393.12391 11303.161
- 8700 286.89882 -3420.1739 -2993.4337 384.62715 11303.798
- 8710 288.2563 -3420.6093 -2991.8499 360.62059 11304.442
- 8720 290.20845 -3421.211 -2989.548 331.95195 11305.094
- 8730 291.65046 -3422.0791 -2988.2711 305.87268 11305.753
- 8740 291.85985 -3420.9977 -2986.8783 311.06459 11306.418
- 8750 292.06507 -3420.1768 -2985.7521 310.61059 11307.09
- 8760 294.63913 -3421.2163 -2982.9629 268.1368 11307.769
- 8770 300.56483 -3423.3019 -2976.2345 186.86226 11308.453
- 8780 308.02563 -3427.6128 -2969.448 71.180605 11309.141
- 8790 312.71509 -3430.9042 -2965.7642 -7.0953975 11309.832
- 8800 311.60772 -3430.5787 -2967.0858 6.8024709 11310.524
- 8810 305.00682 -3428.109 -2974.4345 90.847267 11311.217
- 8820 296.5019 -3422.8371 -2981.813 221.36212 11311.913
- 8830 290.68244 -3420.1246 -2987.7565 298.99842 11312.613
- 8840 289.29344 -3418.4844 -2988.1824 325.98305 11313.32
- 8850 290.55306 -3419.7688 -2987.5932 294.70518 11314.033
- 8860 291.44666 -3420.4714 -2986.9666 268.34023 11314.754
- 8870 291.16866 -3420.7043 -2987.613 252.12065 11315.48
- 8880 292.10476 -3421.0271 -2986.5434 223.67745 11316.212
- 8890 295.49352 -3421.6755 -2982.1513 174.35547 11316.948
- 8900 299.14414 -3422.8499 -2977.8957 121.20406 11317.689
- 8910 300.41706 -3422.2838 -2975.4362 110.66761 11318.433
- 8920 299.31205 -3422.0854 -2976.8814 119.2091 11319.181
- 8930 297.66454 -3422.9267 -2980.1732 123.44397 11319.931
- 8940 296.80678 -3422.3301 -2980.8525 139.62468 11320.684
- 8950 295.98855 -3420.1736 -2979.913 171.67696 11321.442
- 8960 293.56524 -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
+ 3600 287.41302 -3407.5431 -2980.038 543.23683 11329.043
+ 3700 294.17479 -3407.5416 -2969.9788 449.07447 11329.318
+ 3800 289.81831 -3405.492 -2974.4092 576.60121 11330.443
+ 3900 295.40157 -3408.4609 -2969.0734 451.50877 11332.572
+ 4000 287.71309 -3402.6497 -2974.6982 573.42617 11335.583
+ 4100 290.02657 -3403.0786 -2971.686 527.71502 11339.534
+ 4200 297.74424 -3409.8018 -2966.9298 277.40905 11344.404
+ 4300 292.06583 -3402.1684 -2967.7426 444.89069 11349.944
+ 4400 300.74402 -3406.2366 -2958.9027 139.09782 11356.223
+ 4500 295.14988 -3402.5929 -2963.5798 173.91619 11362.896
+ 4600 299.82229 -3402.1676 -2956.2047 114.51482 11369.919
+ 4700 299.72789 -3400.7608 -2954.9383 83.204669 11377.21
+ 4800 292.34822 -3393.2268 -2958.3809 161.50646 11384.622
+ 4900 298.32652 -3395.3712 -2951.6331 29.917068 11392.178
+ 5000 293.0855 -3395.7079 -2959.7654 -67.018003 11399.715
+ 5100 302.58088 -3398.1836 -2948.1175 -214.79018 11407.054
+ 5200 302.00186 -3395.3231 -2946.1182 -305.62771 11413.967
+ 5300 308.44521 -3396.6926 -2937.9037 -455.80177 11420.397
+ 5400 305.55347 -3392.9576 -2938.4699 -464.74116 11426.162
+ 5500 306.15731 -3393.3834 -2937.9976 -453.93342 11431.122
+ 5600 300.86617 -3390.7578 -2943.2421 -413.36436 11435.339
+ 5700 311.4673 -3395.9418 -2932.6578 -637.62795 11438.796
+ 5800 302.31851 -3388.9636 -2939.2877 -501.87858 11441.318
+ 5900 315.93456 -3400.2717 -2930.343 -753.56358 11443.043
+ 6000 304.69067 -3391.9711 -2938.7668 -477.72322 11443.646
+ 6100 311.80005 -3393.0048 -2929.2259 -633.56098 11443.351
+ 6200 307.36579 -3391.6406 -2934.4573 -532.82298 11442.106
+ 6300 302.7084 -3389.8455 -2939.5897 -490.38666 11439.901
+ 6400 306.78573 -3392.1276 -2935.807 -547.43007 11436.8
+ 6500 304.23179 -3388.17 -2935.6483 -348.52993 11432.753
+ 6600 296.7094 -3385.8464 -2944.5136 -201.5605 11428.01
+ 6700 313.3959 -3395.26 -2929.1073 -415.82786 11422.724
+ 6800 316.4072 -3399.1224 -2928.4906 -496.33753 11416.786
+ 6900 302.56547 -3389.7698 -2939.7266 -80.175542 11410.218
+ 7000 299.36836 -3387.708 -2942.4203 128.86864 11403.334
+ 7100 309.39575 -3396.2826 -2936.0798 -53.969342 11396.555
+ 7200 324.25215 -3405.3158 -2923.0153 -227.25827 11389.761
+ 7300 305.99737 -3393.6219 -2938.474 235.46369 11382.905
+ 7400 317.73948 -3402.1318 -2929.5184 21.699572 11376.471
+ 7500 315.75908 -3400.7608 -2931.0931 148.23486 11370.37
+ 7600 311.46203 -3401.9952 -2938.7191 182.85745 11364.81
+ 7700 309.3606 -3403.1221 -2942.9717 257.80591 11359.711
+ 7800 300.78232 -3397.6295 -2950.2386 440.63834 11355.144
+ 7900 306.59047 -3402.2326 -2946.2025 287.86462 11351.377
+ 8000 311.28944 -3406.6966 -2943.6772 268.88617 11348.336
+ 8100 299.93421 -3405.6032 -2959.4738 356.79664 11346.007
+ 8200 302.26336 -3406.5846 -2956.9908 246.8694 11344.383
+ 8300 294.27353 -3406.1343 -2968.4247 428.02411 11343.38
+ 8400 273.01304 -3396.291 -2990.2048 712.6039 11343.239
+ 8500 294.90301 -3407.461 -2968.8151 259.18716 11344.147
+ 8600 295.43347 -3410.2779 -2970.8431 127.32619 11345.636
+ 8700 285.2568 -3407.4342 -2983.1364 223.78377 11347.458
+ 8800 296.45048 -3413.1605 -2972.2128 61.542232 11349.754
+ 8900 306.82798 -3417.5232 -2961.1398 -170.00394 11352.317
+ 9000 287.0527 -3408.5483 -2981.5791 46.683648 11354.612
+ 9100 296.30539 -3414.6325 -2973.9007 -222.07876 11356.77
+ 9200 300.16761 -3415.9641 -2969.4875 -218.94764 11358.601
+ 9300 310.01596 -3418.7396 -2957.6143 -409.04518 11360.094
+ 9400 293.6059 -3411.4846 -2974.768 -112.34303 11361.015
+ 9500 306.2565 -3416.0499 -2960.5165 -230.75414 11361.667
+ 9600 298.77172 -3410.0086 -2965.6083 -160.9185 11361.994
+ 9700 287.60936 -3408.4236 -2980.6264 -50.45167 11361.936
+ 9800 298.13818 -3413.9967 -2970.5387 -252.57086 11361.537
+ 9900 292.93826 -3411.9851 -2976.2616 -152.45548 11360.629
+ 10000 286.02579 -3405.9303 -2980.4887 67.188883 11359.503
+Loop time of 3.25987 on 1 procs for 10000 steps with 500 atoms
-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
+Performance: 265.041 ns/day, 0.091 hours/ns, 3067.606 timesteps/s
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 2.8727 | 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
+Pair | 2.5777 | 2.5777 | 2.5777 | 0.0 | 79.07
+Bond | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.02
+Neigh | 0.019258 | 0.019258 | 0.019258 | 0.0 | 0.59
+Comm | 0.088224 | 0.088224 | 0.088224 | 0.0 | 2.71
+Output | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.03
+Modify | 0.33808 | 0.33808 | 0.33808 | 0.0 | 10.37
+Other | | 0.2349 | | | 7.20
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
+Nghost: 1636 ave 1636 max 1636 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 14917 ave 14917 max 14917 min
+Neighs: 14936 ave 14936 max 14936 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Total # of neighbors = 14917
-Ave neighs/atom = 29.834
+Total # of neighbors = 14936
+Ave neighs/atom = 29.872
Ave special neighs/atom = 0
Neighbor list builds = 20
Dangerous builds = 0
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 62224c8805a5310088801b5ef0140465cd19f1f1..8b12a2c318b10c519328746581e2cf828e086afc 100644
--- a/examples/USER/misc/grem/lj-temper/1/log.lammps.1
+++ b/examples/USER/misc/grem/lj-temper/1/log.lammps.1
@@ -16,7 +16,7 @@ read_data 1/lj.data
#dump dump all xyz 1000 ${rep}/dump.xyz
-thermo 10
+thermo 100
thermo_style custom step temp pe etotal press vol
timestep 1.0
@@ -29,8 +29,8 @@ fix fxgREM all grem ${lambda} -.03 -30000 fxnpt
fix fxgREM all grem 910 -.03 -30000 fxnpt
thermo_modify press fxgREM_press
-temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
-temper/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
@@ -41,1033 +41,133 @@ Neighbor list info ...
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
- 20 289.8223 -3406.6801 -2975.5914 143.0151 11354.796
- 30 291.70551 -3406.9361 -2973.0463 110.8113 11354.804
- 40 292.3991 -3406.3961 -2971.4746 97.5904 11354.814
- 50 292.5823 -3407.0192 -2971.8253 77.444998 11354.825
- 60 293.9295 -3407.2359 -2970.038 57.79557 11354.839
- 70 296.04201 -3409.5899 -2969.2498 13.811528 11354.853
- 80 296.75736 -3409.7185 -2968.3144 11.76625 11354.868
- 90 295.13392 -3408.2806 -2969.2912 48.889984 11354.884
100 292.15244 -3406.6138 -2972.0592 101.11822 11354.9
- 110 289.12916 -3405.0545 -2974.9968 152.31767 11354.918
- 120 287.27612 -3402.6986 -2975.3971 202.34047 11354.94
- 130 287.42354 -3402.7701 -2975.2494 207.659 11354.965
- 140 289.21301 -3404.805 -2974.6226 176.72962 11354.993
- 150 291.22691 -3407.3598 -2974.1819 138.20681 11355.026
- 160 291.8086 -3407.667 -2973.6239 136.41994 11355.061
- 170 290.14945 -3408.1771 -2976.6018 147.28873 11355.098
- 180 287.06496 -3406.5762 -2979.5889 189.13996 11355.139
- 190 284.67717 -3403.7829 -2980.3472 235.97079 11355.183
200 284.76856 -3403.8146 -2980.243 229.78409 11355.232
- 210 287.30412 -3406.3882 -2979.0451 178.2025 11355.285
- 220 290.24387 -3409.0532 -2977.3375 128.2392 11355.341
- 230 291.75312 -3408.9488 -2974.9881 127.5165 11355.4
- 240 291.56602 -3408.0298 -2974.3475 156.54095 11355.461
- 250 289.54014 -3406.0876 -2975.4186 212.94237 11355.526
- 260 286.70194 -3405.2696 -2978.8222 257.79759 11355.594
- 270 285.294 -3405.1159 -2980.7627 275.81206 11355.668
- 280 286.55908 -3405.0003 -2978.7654 263.50914 11355.747
- 290 289.68555 -3407.235 -2976.3497 203.07914 11355.83
300 292.70849 -3408.8867 -2973.505 148.33374 11355.918
- 310 294.49815 -3409.8488 -2971.8051 116.25484 11356.008
- 320 295.01917 -3408.7887 -2969.97 128.97587 11356.101
- 330 293.62796 -3407.5857 -2970.8364 172.03075 11356.196
- 340 289.75335 -3405.7881 -2974.802 251.12304 11356.295
- 350 284.97643 -3403.0949 -2979.214 349.19648 11356.399
- 360 281.8078 -3400.7724 -2981.6047 424.30214 11356.509
- 370 281.86417 -3399.842 -2980.5904 446.31739 11356.627
- 380 285.76759 -3401.969 -2976.9114 388.90905 11356.754
- 390 292.89931 -3403.7861 -2968.1206 299.89217 11356.888
400 300.34739 -3407.488 -2960.744 182.63695 11357.028
- 410 304.41494 -3410.4953 -2957.7011 100.39899 11357.171
- 420 303.85492 -3410.1355 -2958.1743 95.619711 11357.317
- 430 300.81739 -3408.528 -2961.0849 126.6436 11357.464
- 440 298.33667 -3408.8098 -2965.0566 131.90634 11357.614
- 450 297.59531 -3409.0098 -2966.3594 123.7656 11357.766
- 460 297.63297 -3409.7725 -2967.066 102.31468 11357.921
- 470 297.08461 -3410.2092 -2968.3183 91.899247 11358.078
- 480 294.93467 -3409.096 -2970.403 117.26815 11358.237
- 490 290.85555 -3405.726 -2973.1004 189.72375 11358.398
500 285.96923 -3401.9081 -2976.5506 276.3915 11358.563
- 510 282.89047 -3399.6252 -2978.847 332.0296 11358.733
- 520 282.00698 -3398.4259 -2978.9619 356.61549 11358.909
- 530 281.59566 -3399.3281 -2980.4759 347.9844 11359.092
- 540 282.13143 -3400.0957 -2980.4466 327.18332 11359.282
- 550 285.29816 -3401.7988 -2977.4394 270.12617 11359.477
- 560 290.61836 -3404.5637 -2972.2909 180.78896 11359.678
- 570 296.03555 -3406.5945 -2966.264 98.242808 11359.883
- 580 300.53871 -3408.7725 -2961.744 23.345649 11360.089
- 590 304.57492 -3411.7414 -2958.7093 -51.135366 11360.296
600 307.70286 -3413.8121 -2956.1274 -99.74504 11360.502
- 610 307.4453 -3413.7319 -2956.4303 -89.528722 11360.707
- 620 302.60338 -3412.0183 -2961.9187 -20.95705 11360.909
- 630 295.45279 -3408.2329 -2968.7692 88.92139 11361.112
- 640 288.99864 -3404.8425 -2974.9789 184.507 11361.316
- 650 284.34769 -3402.3256 -2979.3799 248.31274 11361.524
- 660 281.61709 -3399.6924 -2980.8083 291.11773 11361.737
- 670 280.81464 -3400.7596 -2983.0691 272.78278 11361.955
- 680 281.12808 -3401.9172 -2983.7605 245.57676 11362.178
- 690 281.62922 -3402.1239 -2983.2218 230.96812 11362.406
700 282.68114 -3402.3696 -2981.9028 215.37371 11362.639
- 710 285.68075 -3403.4336 -2978.5051 179.25783 11362.875
- 720 291.09563 -3405.9695 -2972.9868 110.88608 11363.115
- 730 296.71165 -3408.4848 -2967.1487 43.449083 11363.358
- 740 298.95953 -3411.3584 -2966.6788 -0.16353109 11363.601
- 750 296.12026 -3408.903 -2968.4466 55.376662 11363.845
- 760 290.41552 -3404.9858 -2973.0147 143.51434 11364.089
- 770 286.15427 -3402.2686 -2976.6358 197.31982 11364.337
- 780 286.44173 -3403.1293 -2977.0689 166.80088 11364.588
- 790 291.05969 -3403.8977 -2970.9685 101.12001 11364.842
800 296.16373 -3406.3812 -2965.8601 17.480161 11365.099
- 810 297.57076 -3405.6224 -2963.0084 10.893497 11365.356
- 820 295.03676 -3403.5921 -2964.7473 62.199066 11365.613
- 830 291.33925 -3402.0989 -2968.7538 126.16879 11365.871
- 840 288.62338 -3400.8882 -2971.5828 181.67525 11366.132
- 850 287.67016 -3399.4736 -2971.5861 220.14947 11366.397
- 860 288.98767 -3400.1058 -2970.2585 209.25845 11366.666
- 870 292.17389 -3401.1163 -2966.5298 174.42425 11366.939
- 880 295.40208 -3402.6746 -2963.2864 133.4123 11367.215
- 890 296.65783 -3404.0539 -2962.7979 113.59974 11367.494
900 295.1242 -3403.489 -2964.5141 139.94644 11367.775
- 910 291.92281 -3400.1557 -2965.9426 209.05038 11368.059
- 920 289.32856 -3399.0008 -2968.6465 240.69528 11368.347
- 930 289.67692 -3398.6872 -2967.8147 228.61897 11368.639
- 940 294.3022 -3402.1968 -2964.4446 130.39654 11368.936
- 950 301.51105 -3404.378 -2955.9032 25.61018 11369.235
- 960 306.83743 -3409.327 -2952.9296 -91.059043 11369.535
- 970 307.4444 -3409.8054 -2952.5051 -109.84508 11369.833
- 980 304.50616 -3409.2287 -2956.2989 -78.391305 11370.13
- 990 301.06082 -3407.0587 -2959.2536 -15.295458 11370.425
1000 298.65751 -3404.9437 -2960.7133 43.569751 11370.721
- 1010 297.03945 -3404.7155 -2962.8918 73.28153 11371.017
- 1020 295.59833 -3403.268 -2963.5879 110.62196 11371.314
- 1030 293.93194 -3401.9573 -2964.7558 139.816 11371.614
- 1040 292.24705 -3400.2439 -2965.5486 164.01425 11371.917
- 1050 291.34252 -3399.4876 -2966.1376 163.57877 11372.222
- 1060 291.75453 -3400.2511 -2966.2883 132.24681 11372.531
- 1070 293.50063 -3401.0949 -2964.535 90.509052 11372.842
- 1080 296.32578 -3402.93 -2962.1679 34.42726 11373.156
- 1090 298.98455 -3402.9618 -2958.2449 8.5704615 11373.47
1100 299.9828 -3403.2527 -2957.051 1.5561287 11373.784
- 1110 298.93539 -3402.0133 -2957.3696 34.967375 11374.099
- 1120 296.7305 -3401.5744 -2960.2103 69.990098 11374.414
- 1130 295.27674 -3400.7635 -2961.5617 100.03863 11374.731
- 1140 296.45601 -3400.7563 -2959.8005 95.241061 11375.05
- 1150 299.73047 -3402.44 -2956.6136 50.324323 11375.37
- 1160 302.03965 -3405.0321 -2955.771 0.470984 11375.692
- 1170 300.54713 -3402.485 -2955.4439 40.510086 11376.014
- 1180 294.8817 -3399.5948 -2960.9806 118.6072 11376.337
- 1190 287.72897 -3396.8027 -2968.8277 206.40841 11376.662
1200 283.05677 -3393.2885 -2972.263 279.02297 11376.992
- 1210 282.91094 -3393.206 -2972.3975 272.12528 11377.326
- 1220 285.66291 -3395.1197 -2970.2178 215.47532 11377.666
- 1230 288.36949 -3397.5325 -2968.6047 152.40126 11378.01
- 1240 289.67758 -3398.3748 -2967.5013 118.13181 11378.357
- 1250 291.00888 -3398.308 -2965.4544 96.526587 11378.707
- 1260 293.84005 -3399.9931 -2962.9283 46.221913 11379.058
- 1270 297.63013 -3401.288 -2958.5858 -4.0302383 11379.41
- 1280 300.44491 -3402.0378 -2955.1488 -38.37951 11379.762
- 1290 300.95481 -3402.0312 -2954.3838 -48.631626 11380.114
1300 301.24616 -3401.9018 -2953.821 -61.001277 11380.464
- 1310 305.01154 -3404.2298 -2950.5482 -131.36483 11380.814
- 1320 311.60599 -3406.4203 -2942.93 -220.63077 11381.161
- 1330 316.32472 -3410.5936 -2940.0846 -310.56676 11381.504
- 1340 315.12652 -3409.6296 -2940.9028 -285.69651 11381.842
- 1350 308.72437 -3406.1667 -2946.9626 -182.76942 11382.174
- 1360 300.42386 -3402.5779 -2955.7202 -57.265006 11382.503
- 1370 291.86699 -3397.149 -2963.019 88.315244 11382.831
- 1380 285.09338 -3393.9007 -2969.8459 183.43851 11383.161
- 1390 283.26305 -3393.1335 -2971.8012 194.92821 11383.494
1400 289.04947 -3395.7975 -2965.8583 92.997624 11383.831
- 1410 300.84613 -3402.0615 -2954.5757 -102.30017 11384.169
- 1420 311.89363 -3408.8341 -2944.916 -294.13404 11384.506
- 1430 316.26294 -3410.8357 -2940.4185 -369.01277 11384.837
- 1440 313.07744 -3409.551 -2943.8721 -334.67509 11385.162
- 1450 305.74795 -3405.4442 -2950.6673 -222.43979 11385.481
- 1460 298.15384 -3400.4099 -2956.9287 -87.530949 11385.795
- 1470 292.1043 -3398.479 -2963.996 4.2912315 11386.108
- 1480 288.00301 -3394.6072 -2966.2246 103.03433 11386.422
- 1490 286.48955 -3393.3567 -2967.2252 147.68036 11386.737
- 1500 287.48142 -3392.1803 -2964.5735 167.33614 11387.055
- 1510 289.27495 -3391.8413 -2961.5668 165.84579 11387.376
- 1520 291.01349 -3392.6523 -2959.7918 146.48188 11387.701
- 1530 293.34192 -3394.0528 -2957.7289 111.17657 11388.028
- 1540 296.64118 -3396.6485 -2955.4172 50.028873 11388.358
- 1550 300.52876 -3398.2535 -2951.2398 -9.8278236 11388.688
- 1560 305.14663 -3400.791 -2946.9086 -89.001177 11389.019
- 1570 310.31451 -3402.4512 -2940.8819 -161.0121 11389.348
- 1580 314.23162 -3403.81 -2936.4143 -214.94446 11389.674
- 1590 314.52782 -3404.0768 -2936.2405 -223.55934 11389.997
- 1600 311.08815 -3401.61 -2938.89 -167.84504 11390.315
- 1610 306.10599 -3399.0803 -2943.7709 -98.841023 11390.63
- 1620 302.52927 -3397.2093 -2947.2199 -50.599558 11390.944
- 1630 302.10621 -3398.0117 -2948.6516 -60.705989 11391.256
- 1640 304.2424 -3400.1027 -2947.5652 -106.35651 11391.567
- 1650 306.33623 -3400.1991 -2944.5471 -124.55589 11391.877
- 1660 305.33215 -3399.7578 -2945.5994 -106.18891 11392.184
- 1670 300.60375 -3396.9911 -2949.8658 -27.83967 11392.489
- 1680 295.20215 -3392.6707 -2953.5799 74.222703 11392.795
- 1690 293.11396 -3392.5609 -2956.5761 99.698114 11393.101
- 1700 295.20055 -3393.7137 -2954.6253 74.174948 11393.409
- 1710 298.61364 -3394.9449 -2950.7797 34.681084 11393.719
- 1720 299.88908 -3396.1729 -2950.1106 11.905962 11394.03
- 1730 298.09598 -3395.3049 -2951.9098 38.765485 11394.341
- 1740 295.0286 -3393.2067 -2954.374 91.406596 11394.653
- 1750 292.96414 -3391.5335 -2955.7716 130.19484 11394.967
- 1760 293.17155 -3390.0702 -2953.9998 141.98792 11395.284
- 1770 296.04097 -3391.7895 -2951.4509 88.301219 11395.604
- 1780 300.6197 -3393.9327 -2946.7837 8.7705214 11395.925
- 1790 305.7527 -3395.8553 -2941.0714 -76.675691 11396.247
- 1800 310.74558 -3398.7537 -2936.5432 -170.20114 11396.567
- 1810 314.26266 -3401.0983 -2933.6564 -239.96059 11396.884
- 1820 315.26578 -3401.7859 -2932.852 -261.14572 11397.197
- 1830 314.24138 -3400.4292 -2933.019 -231.17343 11397.505
- 1840 312.64709 -3399.8149 -2934.776 -193.42475 11397.809
- 1850 310.66507 -3398.8556 -2936.7649 -141.98293 11398.109
- 1860 307.30576 -3397.2675 -2940.1734 -73.112103 11398.407
- 1870 302.47145 -3394.3384 -2944.4351 16.618285 11398.704
- 1880 297.50047 -3390.8147 -2948.3053 103.94164 11399.001
- 1890 294.24887 -3388.3807 -2950.7079 154.37283 11399.3
- 1900 293.31467 -3386.7076 -2950.4243 167.60666 11399.602
- 1910 294.66437 -3387.2163 -2948.9253 130.83647 11399.907
- 1920 298.5524 -3390.3149 -2946.2408 43.272759 11400.215
- 1930 303.91978 -3393.7084 -2941.6507 -56.511105 11400.524
- 1940 308.58357 -3397.3703 -2938.3756 -148.39882 11400.832
- 1950 310.90998 -3398.1611 -2935.706 -181.39974 11401.137
- 1960 310.32459 -3396.5445 -2934.9602 -156.73653 11401.44
- 1970 307.70017 -3394.9874 -2937.3067 -113.50288 11401.739
- 1980 305.65987 -3394.9412 -2940.2953 -92.306354 11402.037
- 1990 306.43872 -3396.4605 -2940.6561 -112.33253 11402.332
- 2000 309.22099 -3397.2556 -2937.3128 -140.69715 11402.626
- 2010 311.05418 -3398.5748 -2935.9053 -167.80709 11402.917
- 2020 310.23059 -3397.5017 -2936.0572 -146.55742 11403.205
- 2030 307.43819 -3396.1274 -2938.8364 -108.22772 11403.491
- 2040 304.64116 -3394.7563 -2941.6256 -72.82906 11403.774
- 2050 303.41893 -3393.0766 -2941.764 -50.240604 11404.056
- 2060 304.11019 -3392.8549 -2940.5141 -61.425446 11404.338
- 2070 305.61902 -3392.8242 -2938.2391 -79.53269 11404.618
- 2080 306.70889 -3391.7735 -2935.5672 -78.077065 11404.897
- 2090 307.46882 -3393.303 -2935.9664 -97.77896 11405.175
- 2100 308.61883 -3393.2096 -2934.1625 -97.801103 11405.451
- 2110 310.24844 -3393.9106 -2932.4396 -110.16488 11405.725
- 2120 311.5518 -3393.7752 -2930.3655 -113.88546 11405.997
- 2130 311.99253 -3393.822 -2929.7567 -115.36427 11406.268
- 2140 311.46232 -3394.515 -2931.2384 -117.77083 11406.536
- 2150 309.9686 -3394.0194 -2932.9646 -97.812894 11406.802
- 2160 307.17342 -3392.5435 -2935.6463 -54.921684 11407.067
- 2170 303.55463 -3389.6913 -2938.1767 9.8620566 11407.33
- 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 310.26237 -3395.6951 -2934.2033 -136.37634 11408.389
- 2220 314.67549 -3397.5665 -2929.5105 -207.26956 11408.652
- 2230 316.01468 -3397.6041 -2927.5562 -230.25747 11408.91
- 2240 313.58016 -3396.8634 -2930.4367 -210.17146 11409.165
- 2250 308.6933 -3394.6334 -2935.4755 -150.55411 11409.415
- 2260 304.23406 -3392.383 -2939.8579 -92.302193 11409.663
- 2270 302.38206 -3391.8445 -2942.0741 -72.984544 11409.909
- 2280 302.70156 -3391.7209 -2941.4753 -73.128075 11410.154
- 2290 302.55242 -3391.8638 -2941.84 -69.947249 11410.397
- 2300 300.30419 -3390.9763 -2944.2966 -36.738075 11410.64
- 2310 296.56056 -3388.5535 -2947.4422 91.776141 11410.882
- 2320 292.69274 -3385.5249 -2950.1666 172.2891 11411.126
- 2330 291.02471 -3385.5352 -2952.658 197.45672 11411.374
- 2340 291.82374 -3384.665 -2950.5993 205.00082 11411.625
- 2350 293.79732 -3386.2132 -2949.212 165.40702 11411.881
- 2360 295.55718 -3389.0779 -2949.459 104.04701 11412.139
- 2370 296.37264 -3389.0057 -2948.1739 80.415377 11412.4
- 2380 295.73558 -3389.1103 -2949.226 70.736497 11412.662
- 2390 292.64695 -3386.6853 -2951.3952 119.33801 11412.926
- 2400 286.50632 -3382.6853 -2956.5288 219.60398 11413.193
- 2410 279.3549 -3377.6299 -2962.1106 277.96833 11413.463
- 2420 276.78551 -3376.3084 -2964.6109 304.43407 11413.739
- 2430 281.67038 -3378.0477 -2959.0843 223.61936 11414.02
- 2440 294.4434 -3385.332 -2947.3698 5.936043 11414.305
- 2450 311.57718 -3394.3855 -2930.938 -272.88452 11414.591
- 2460 327.06772 -3402.5485 -2916.0601 -527.88466 11414.872
- 2470 335.86695 -3407.6659 -2908.0892 -684.17468 11415.143
- 2480 335.91425 -3407.3913 -2907.7443 -692.26177 11415.401
- 2490 328.81398 -3403.4099 -2914.324 -582.24969 11415.646
- 2500 318.56563 -3398.3473 -2924.505 -421.58107 11415.88
- 2510 309.73345 -3393.8178 -2933.1128 -272.39944 11416.106
- 2520 305.22368 -3390.3791 -2936.382 -169.49078 11416.327
- 2530 304.95661 -3390.7395 -2937.1396 -148.29744 11416.545
- 2540 307.15736 -3391.9394 -2935.0661 -160.07921 11416.76
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-Loop time of 3.44538 on 1 procs for 10000 steps with 500 atoms
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+ 8500 299.19386 -3343.5909 -2898.5628 -244.49812 11544.459
+ 8600 313.97242 -3350.861 -2883.8508 -417.72283 11536.587
+ 8700 308.40661 -3348.3697 -2889.6382 -234.46379 11527.955
+ 8800 299.75365 -3345.1001 -2899.2392 30.349293 11518.756
+ 8900 310.85222 -3354.562 -2892.1929 -112.13993 11509.361
+ 9000 307.93603 -3354.4949 -2896.4634 -24.119632 11499.746
+ 9100 294.88785 -3349.2164 -2910.593 357.76086 11489.968
+ 9200 296.56133 -3350.8626 -2909.7501 415.59418 11480.36
+ 9300 304.6863 -3357.1682 -2903.9704 367.05129 11471.041
+ 9400 314.87579 -3363.7046 -2895.3507 267.77411 11462.364
+ 9500 295.39002 -3353.7081 -2914.3378 677.18586 11454.261
+ 9600 310.14825 -3364.8576 -2903.5356 492.49166 11447.14
+ 9700 302.90439 -3360.306 -2909.7587 620.88798 11441.001
+ 9800 308.43227 -3363.4547 -2904.6851 678.75194 11435.989
+ 9900 297.04137 -3358.0021 -2916.1755 801.45219 11432.184
+ 10000 306.41271 -3360.5568 -2904.7911 825.76031 11429.68
+Loop time of 3.25989 on 1 procs for 10000 steps with 500 atoms
-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
+Performance: 265.040 ns/day, 0.091 hours/ns, 3067.589 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 | 2.5622 | 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
+Pair | 2.688 | 2.688 | 2.688 | 0.0 | 82.46
+Bond | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.03
+Neigh | 0.03159 | 0.03159 | 0.03159 | 0.0 | 0.97
+Comm | 0.093323 | 0.093323 | 0.093323 | 0.0 | 2.86
+Output | 0.0014281 | 0.0014281 | 0.0014281 | 0.0 | 0.04
+Modify | 0.35664 | 0.35664 | 0.35664 | 0.0 | 10.94
+Other | | 0.0881 | | | 2.70
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
+Nghost: 1644 ave 1644 max 1644 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 14902 ave 14902 max 14902 min
+Neighs: 14910 ave 14910 max 14910 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Total # of neighbors = 14902
-Ave neighs/atom = 29.804
+Total # of neighbors = 14910
+Ave neighs/atom = 29.82
Ave special neighs/atom = 0
-Neighbor list builds = 24
+Neighbor list builds = 32
Dangerous builds = 0
#write_data ${rep}/lj-out.data
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 7a67a8ad406338a0d59833c20aec974fb42d2b6e..cc4fd71a2403a58db90544d1df4afead9ed3a228 100644
--- a/examples/USER/misc/grem/lj-temper/2/log.lammps.2
+++ b/examples/USER/misc/grem/lj-temper/2/log.lammps.2
@@ -16,7 +16,7 @@ read_data 2/lj.data
#dump dump all xyz 1000 ${rep}/dump.xyz
-thermo 10
+thermo 100
thermo_style custom step temp pe etotal press vol
timestep 1.0
@@ -29,8 +29,8 @@ fix fxgREM all grem ${lambda} -.03 -30000 fxnpt
fix fxgREM all grem 920 -.03 -30000 fxnpt
thermo_modify press fxgREM_press
-temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
-temper/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
@@ -41,1033 +41,133 @@ Neighbor list info ...
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
- 20 299.66358 -3378.5808 -2932.854 998.03963 11374.412
- 30 297.90005 -3376.5984 -2933.4946 1044.5312 11374.459
- 40 297.80982 -3376.2818 -2933.3122 1054.8591 11374.525
- 50 299.23154 -3376.6121 -2931.5279 1041.3766 11374.611
- 60 302.03518 -3378.9567 -2929.7023 989.46264 11374.717
- 70 306.89734 -3382.1482 -2925.6616 909.21372 11374.842
- 80 312.96036 -3387.2525 -2921.7477 798.74753 11374.984
- 90 317.17373 -3389.1395 -2917.3676 741.54767 11375.141
100 318.12855 -3389.1972 -2916.0051 732.24211 11375.313
- 110 317.40874 -3387.8509 -2915.7295 752.10626 11375.498
- 120 317.26883 -3388.0404 -2916.1271 747.01078 11375.698
- 130 318.44405 -3388.8957 -2915.2343 716.45621 11375.912
- 140 320.49327 -3390.6741 -2913.9647 662.18511 11376.14
- 150 321.57523 -3390.6897 -2912.3709 631.6531 11376.38
- 160 319.8381 -3388.8758 -2913.1409 645.43574 11376.633
- 170 314.72914 -3387.1325 -2918.9968 690.12596 11376.897
- 180 307.88565 -3382.5075 -2924.5509 787.49791 11377.175
- 190 302.4306 -3379.5129 -2929.6703 860.06931 11377.468
200 300.55209 -3378.8051 -2931.7566 879.17024 11377.778
- 210 302.1658 -3378.4897 -2929.0409 861.25419 11378.104
- 220 306.03052 -3380.9764 -2925.7792 784.32025 11378.447
- 230 311.24302 -3383.7517 -2920.8013 683.50702 11378.804
- 240 317.19613 -3387.7686 -2915.9634 557.05248 11379.175
- 250 321.84027 -3392.5772 -2913.8642 433.86307 11379.556
- 260 322.49145 -3392.6128 -2912.9312 405.00168 11379.945
- 270 319.15693 -3391.296 -2916.5742 434.93244 11380.343
- 280 313.97609 -3388.341 -2921.3254 510.85834 11380.749
- 290 308.48891 -3384.8125 -2925.9586 605.15694 11381.164
300 303.98225 -3382.1398 -2929.9893 688.68264 11381.592
- 310 301.16194 -3378.5127 -2930.5572 772.56756 11382.032
- 320 299.57734 -3377.8676 -2932.269 811.10407 11382.487
- 330 298.20583 -3376.5619 -2933.0033 850.91749 11382.958
- 340 296.68231 -3375.9562 -2934.6638 875.27503 11383.445
- 350 296.07804 -3374.5866 -2934.193 890.91889 11383.949
- 360 297.85202 -3376.2248 -2933.1925 843.92836 11384.469
- 370 302.07191 -3378.2848 -2928.9758 765.82512 11385.006
- 380 307.49834 -3380.8082 -2923.4278 672.28582 11385.557
- 390 312.23703 -3382.6579 -2918.229 595.95834 11386.122
400 315.07191 -3384.8092 -2916.1636 538.20119 11386.698
- 410 315.94513 -3385.1213 -2915.1768 524.5897 11387.284
- 420 315.30599 -3385.9721 -2916.9783 521.24858 11387.881
- 430 313.40144 -3384.8785 -2918.7176 551.21708 11388.488
- 440 310.63766 -3383.6667 -2921.6167 585.62129 11389.105
- 450 308.5878 -3382.6214 -2923.6204 604.44349 11389.733
- 460 308.95854 -3383.4294 -2923.877 573.35315 11390.374
- 470 311.48972 -3384.2274 -2920.91 518.66227 11391.025
- 480 313.53991 -3385.131 -2918.7641 464.40873 11391.686
- 490 312.7438 -3385.3737 -2920.191 442.86257 11392.356
500 309.36576 -3382.7455 -2922.5874 478.65718 11393.035
- 510 306.02972 -3381.4592 -2926.2632 503.73832 11393.723
- 520 304.91443 -3380.8562 -2927.3191 503.69667 11394.421
- 530 306.90624 -3381.6004 -2925.1006 461.88876 11395.128
- 540 310.95566 -3383.453 -2920.93 389.09174 11395.845
- 550 314.97025 -3386.2079 -2917.7136 305.58596 11396.569
- 560 317.27856 -3386.2296 -2914.3018 271.64243 11397.299
- 570 316.65742 -3386.3265 -2915.3226 265.5502 11398.034
- 580 313.57724 -3385.2042 -2918.7818 296.4929 11398.775
- 590 310.76616 -3383.592 -2921.3508 332.13482 11399.521
600 310.56557 -3382.7619 -2920.8192 337.42905 11400.274
- 610 312.25189 -3384.1259 -2919.6749 301.12723 11401.034
- 620 313.24348 -3384.0218 -2918.0959 287.28351 11401.799
- 630 311.62555 -3383.6639 -2920.1445 300.88185 11402.57
- 640 306.89182 -3380.3762 -2923.8979 376.45557 11403.347
- 650 300.52127 -3376.7659 -2929.7633 469.88722 11404.132
- 660 295.39559 -3374.6961 -2935.3176 534.41022 11404.925
- 670 293.59119 -3373.5724 -2936.8778 557.79376 11405.729
- 680 295.36949 -3374.8633 -2935.5236 520.47729 11406.543
- 690 299.69654 -3378.0857 -2932.3098 439.24953 11407.368
700 304.59438 -3382.4412 -2929.3802 343.41809 11408.201
- 710 307.96318 -3385.2225 -2927.1506 284.402 11409.041
- 720 308.35357 -3385.4211 -2926.7686 286.21174 11409.886
- 730 305.33918 -3382.9107 -2928.7418 350.49893 11410.738
- 740 300.03501 -3380.2078 -2933.9285 432.74134 11411.596
- 750 295.12581 -3377.7448 -2938.7676 498.71123 11412.463
- 760 293.47318 -3377.2413 -2940.7222 500.40178 11413.339
- 770 296.15733 -3378.6892 -2938.1776 430.22536 11414.225
- 780 301.50769 -3381.2166 -2932.7467 318.64474 11415.119
- 790 306.13175 -3383.3122 -2927.9645 219.00268 11416.02
800 307.37357 -3384.554 -2927.3591 165.57164 11416.925
- 810 304.85262 -3381.8199 -2928.3748 199.62236 11417.834
- 820 300.60164 -3377.5193 -2930.3971 273.18602 11418.746
- 830 297.77967 -3376.0544 -2933.1297 303.65329 11419.664
- 840 298.49364 -3377.374 -2933.3873 268.86417 11420.588
- 850 302.57668 -3380.4586 -2930.3987 179.21637 11421.517
- 860 308.14872 -3383.9175 -2925.5696 66.802979 11422.449
- 870 313.06449 -3385.9345 -2920.2748 -27.644002 11423.383
- 880 316.30535 -3390.2339 -2919.7537 -134.25313 11424.317
- 890 317.74593 -3390.8186 -2918.1956 -177.66609 11425.248
900 316.86746 -3390.4013 -2919.085 -181.01119 11426.176
- 910 312.83916 -3387.691 -2922.3665 -122.44293 11427.101
- 920 306.04955 -3384.2412 -2929.0157 -26.251061 11428.024
- 930 298.70537 -3380.0665 -2935.7648 85.194278 11428.946
- 940 293.16469 -3374.8762 -2938.8159 191.47072 11429.87
- 950 290.52469 -3375.1154 -2942.9819 203.84747 11430.798
- 960 291.09669 -3375.5747 -2942.5904 178.59821 11431.73
- 970 293.99694 -3377.4311 -2940.1329 112.43402 11432.665
- 980 297.31974 -3380.071 -2937.8304 32.375746 11433.603
- 990 299.27867 -3382.2872 -2937.1329 -28.673784 11434.542
1000 299.18538 -3381.9504 -2936.9349 -39.701634 11435.48
- 1010 298.23484 -3381.0978 -2937.4961 -33.404095 11436.418
- 1020 298.25068 -3381.2242 -2937.5989 -43.442228 11437.355
- 1030 300.04566 -3381.6325 -2935.3373 -71.253925 11438.291
- 1040 303.03618 -3383.1573 -2932.4139 -123.1949 11439.227
- 1050 305.62588 -3385.6285 -2931.0332 -184.60439 11440.16
- 1060 306.07572 -3385.2324 -2929.968 -198.95981 11441.09
- 1070 304.58306 -3384.4562 -2931.412 -196.21389 11442.016
- 1080 303.06947 -3384.0606 -2933.2678 -198.57704 11442.939
- 1090 302.02905 -3383.296 -2934.0506 -197.95326 11443.858
1100 300.12698 -3382.5392 -2936.1231 -186.50374 11444.773
- 1110 297.09858 -3380.7073 -2938.7957 -150.78343 11445.685
- 1120 294.34115 -3379.1724 -2941.3623 -122.02811 11446.594
- 1130 293.53424 -3378.5476 -2941.9377 -123.07716 11447.501
- 1140 294.65948 -3379.0854 -2940.8018 -157.77335 11448.406
- 1150 296.41713 -3379.7404 -2938.8424 -203.59962 11449.308
- 1160 297.79086 -3381.3482 -2938.4069 -259.83749 11450.206
- 1170 298.3438 -3381.0176 -2937.2538 -285.02956 11451.1
- 1180 297.93842 -3380.9013 -2937.7405 -299.60577 11451.988
- 1190 297.07582 -3381.4271 -2939.5494 -313.37642 11452.871
1200 296.14975 -3382.3095 -2941.8092 -328.47519 11453.747
- 1210 294.6538 -3380.4823 -2942.2071 -307.74563 11454.618
- 1220 292.18812 -3379.3884 -2944.7807 -288.80549 11455.483
- 1230 289.29587 -3378.0359 -2947.7302 -265.02817 11456.343
- 1240 287.36784 -3376.9988 -2949.5609 -253.90577 11457.197
- 1250 287.9862 -3378.15 -2949.7924 -288.61773 11458.047
- 1260 290.67163 -3379.6236 -2947.2715 -343.01375 11458.891
- 1270 293.05086 -3381.7057 -2945.8148 -398.8239 11459.729
- 1280 293.3269 -3382.6504 -2946.3489 -421.98111 11460.559
- 1290 291.94616 -3381.2819 -2947.0341 -404.2175 11461.381
1300 290.48513 -3379.3388 -2947.2642 -379.01155 11462.196
- 1310 289.5049 -3379.3947 -2948.7781 -380.76243 11463.004
- 1320 288.29266 -3377.7319 -2948.9185 -361.06431 11463.804
- 1330 286.50603 -3376.906 -2950.75 -346.08019 11464.598
- 1340 284.97315 -3376.1 -2952.2241 -334.73457 11465.385
- 1350 285.0942 -3376.5494 -2952.4934 -353.9694 11466.166
- 1360 287.69797 -3377.0467 -2949.1178 -398.93385 11466.94
- 1370 292.61732 -3380.2532 -2945.0072 -497.14612 11467.706
- 1380 298.30665 -3384.3222 -2940.6136 -612.2068 11468.463
- 1390 303.26834 -3387.0353 -2935.9466 -704.13502 11469.208
1400 307.12598 -3390.0083 -2933.1817 -784.07577 11469.94
- 1410 309.28751 -3391.3029 -2931.2611 -822.41195 11470.657
- 1420 308.33374 -3391.1158 -2932.4927 -810.90129 11471.358
- 1430 303.41392 -3388.1401 -2936.8349 -729.8452 11472.043
- 1440 295.21967 -3382.141 -2943.0241 -587.89152 11472.715
- 1450 286.33756 -3376.9157 -2951.0103 -453.63505 11473.375
- 1460 279.57758 -3373.7583 -2957.9078 -367.76561 11474.027
- 1470 276.53714 -3372.0477 -2960.7197 -335.44486 11474.671
- 1480 276.72464 -3371.2202 -2959.6132 -344.80853 11475.31
- 1490 278.18011 -3372.6 -2958.8281 -392.59319 11475.941
- 1500 279.24386 -3374.1359 -2958.7818 -438.80168 11476.565
- 1510 279.7253 -3374.402 -2958.3318 -464.06084 11477.181
- 1520 280.57993 -3374.2326 -2956.8912 -486.5533 11477.787
- 1530 283.32681 -3374.5417 -2953.1145 -530.04289 11478.385
- 1540 288.71705 -3377.364 -2947.9192 -623.34122 11478.972
- 1550 295.37839 -3382.2674 -2942.9144 -748.15024 11479.547
- 1560 300.71489 -3385.8532 -2938.5626 -841.74051 11480.108
- 1570 302.63639 -3388.1734 -2938.0247 -886.85898 11480.653
- 1580 300.45296 -3387.755 -2940.854 -862.42112 11481.181
- 1590 295.47091 -3384.8622 -2945.3716 -785.65409 11481.693
- 1600 290.44995 -3381.2867 -2949.2644 -703.72186 11482.189
- 1610 287.57476 -3379.3984 -2951.6528 -662.6066 11482.672
- 1620 286.53051 -3378.4826 -2952.2902 -650.80082 11483.142
- 1630 285.38648 -3378.5573 -2954.0665 -652.91162 11483.6
- 1640 283.8586 -3378.5296 -2956.3115 -651.89421 11484.045
- 1650 283.23307 -3379.1764 -2957.8887 -664.31601 11484.477
- 1660 283.85091 -3379.7817 -2957.575 -683.98395 11484.897
- 1670 284.77612 -3380.1747 -2956.5918 -703.72987 11485.303
- 1680 285.30283 -3380.0644 -2955.6981 -718.1161 11485.697
- 1690 285.49074 -3380.4047 -2955.7589 -741.16629 11486.076
- 1700 286.20519 -3380.1412 -2954.4327 -768.93434 11486.441
- 1710 288.71261 -3382.6677 -2953.2296 -848.68486 11486.791
- 1720 293.2831 -3385.7819 -2949.5455 -952.94302 11487.125
- 1730 298.63728 -3388.7141 -2944.5138 -1055.871 11487.44
- 1740 302.4884 -3389.9565 -2940.0279 -1114.512 11487.736
- 1750 302.35616 -3390.6353 -2940.9035 -1117.2374 11488.009
- 1760 297.2937 -3388.0766 -2945.8748 -1028.5991 11488.262
- 1770 289.76103 -3382.8462 -2951.8487 -883.46138 11488.494
- 1780 284.66174 -3379.8713 -2956.4585 -787.48556 11488.71
- 1790 285.43678 -3380.6956 -2956.13 -791.71815 11488.91
- 1800 291.12802 -3383.563 -2950.5322 -869.61106 11489.095
- 1810 298.04214 -3387.3041 -2943.989 -972.77352 11489.262
- 1820 302.29515 -3391.4179 -2941.7768 -1057.7023 11489.411
- 1830 301.7556 -3390.142 -2941.3034 -1036.3434 11489.54
- 1840 296.70542 -3386.9356 -2945.6088 -950.59168 11489.649
- 1850 289.59634 -3382.6184 -2951.8658 -832.07808 11489.74
- 1860 283.23887 -3379.5471 -2958.2507 -732.04265 11489.814
- 1870 278.91498 -3375.7242 -2960.8593 -640.92199 11489.875
- 1880 276.44705 -3375.6491 -2964.4551 -608.84139 11489.923
- 1890 275.15496 -3374.8301 -2965.5579 -579.00068 11489.959
- 1900 274.67282 -3375.4162 -2966.8612 -574.06998 11489.984
- 1910 275.12109 -3374.9824 -2965.7606 -569.89081 11489.998
- 1920 276.84494 -3375.9714 -2964.1856 -600.24967 11490.001
- 1930 279.91942 -3378.0348 -2961.6759 -662.59206 11489.992
- 1940 283.67405 -3380.7706 -2958.827 -744.58784 11489.971
- 1950 286.81652 -3382.0888 -2955.471 -808.56984 11489.935
- 1960 288.63882 -3383.2706 -2953.9423 -858.17388 11489.884
- 1970 289.49576 -3384.921 -2954.318 -900.75656 11489.816
- 1980 290.39872 -3385.6798 -2953.7337 -927.87134 11489.731
- 1990 291.32905 -3386.9804 -2953.6506 -954.84301 11489.628
- 2000 290.77847 -3387.9151 -2955.4041 -959.24278 11489.506
- 2010 287.66282 -3386.7748 -2958.8982 -915.65755 11489.367
- 2020 283.21157 -3383.1185 -2961.8628 -831.39426 11489.209
- 2030 279.78792 -3380.0806 -2963.9172 -765.21653 11489.036
- 2040 279.01543 -3378.9025 -2963.8882 -747.40559 11488.847
- 2050 280.92303 -3380.2548 -2962.4031 -787.67419 11488.644
- 2060 284.69026 -3381.1491 -2957.6939 -844.36904 11488.426
- 2070 289.33478 -3383.0995 -2952.736 -922.42975 11488.191
- 2080 294.04476 -3383.6459 -2946.2766 -983.0429 11487.939
- 2090 298.53579 -3386.4301 -2942.3808 -1060.7335 11487.668
- 2100 302.25173 -3389.4079 -2939.8313 -1122.3844 11487.376
- 2110 303.2839 -3389.7173 -2938.6055 -1117.2499 11487.062
- 2120 299.57557 -3387.562 -2941.966 -1031.0726 11486.727
- 2130 291.01594 -3383.0078 -2950.1437 -869.21854 11486.373
- 2140 280.3297 -3377.5713 -2960.6022 -679.00304 11486.001
- 2150 271.30898 -3372.3506 -2968.7991 -513.48181 11485.616
- 2160 267.28331 -3370.9192 -2973.3555 -446.9413 11485.221
- 2170 269.56917 -3372.226 -2971.2623 -479.2055 11484.818
- 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
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- 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
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+ 4800 291.67229 -3426.7342 -2992.8938 674.67006 11276.471
+ 4900 297.00112 -3426.7467 -2984.98 532.96983 11283.928
+ 5000 301.01123 -3430.4774 -2982.746 304.12386 11292.466
+ 5100 302.29794 -3430.5071 -2980.8618 154.274 11301.776
+ 5200 298.81333 -3428.9592 -2984.497 71.617996 11311.612
+ 5300 287.74054 -3421.9947 -2994.0024 126.94546 11321.814
+ 5400 299.8741 -3430.5222 -2984.4822 -283.50833 11332.317
+ 5500 285.30311 -3421.1025 -2996.7357 -152.79946 11342.614
+ 5600 293.4497 -3423.1142 -2986.63 -384.69324 11352.571
+ 5700 292.90437 -3421.8788 -2986.2057 -385.78559 11361.964
+ 5800 295.75086 -3421.8274 -2981.9204 -538.6221 11370.715
+ 5900 285.54471 -3417.8008 -2993.0746 -584.6133 11378.554
+ 6000 279.42138 -3415.0373 -2999.4192 -496.44729 11385.309
+ 6100 292.98635 -3420.2915 -2984.4965 -807.7782 11390.881
+ 6200 285.18497 -3413.9471 -2989.7561 -720.47221 11394.96
+ 6300 296.76693 -3419.0502 -2977.6318 -883.05972 11397.626
+ 6400 288.53322 -3415.8922 -2986.7209 -743.81572 11398.671
+ 6500 301.89212 -3418.3134 -2969.2718 -760.06071 11398.197
+ 6600 295.43874 -3414.401 -2974.9583 -595.49387 11396.453
+ 6700 307.77134 -3414.4111 -2956.6245 -619.65168 11393.607
+ 6800 307.77881 -3415.132 -2957.3343 -598.73379 11389.666
+ 6900 299.95571 -3411.6113 -2965.4499 -414.64515 11384.775
+ 7000 310.48581 -3418.9557 -2957.1316 -554.8734 11379.061
+ 7100 297.78265 -3411.5928 -2968.6637 -204.17877 11372.511
+ 7200 308.16321 -3414.8796 -2956.5102 -168.32518 11365.403
+ 7300 305.49867 -3410.8638 -2956.4577 -63.088242 11357.993
+ 7400 302.44796 -3410.8142 -2960.9458 62.696434 11350.522
+ 7500 312.15684 -3419.0214 -2954.7118 27.395999 11343.127
+ 7600 307.34561 -3414.5741 -2957.4208 257.94209 11335.847
+ 7700 304.79016 -3411.896 -2958.5437 470.94979 11328.999
+ 7800 311.79257 -3417.7252 -2953.9574 385.82094 11322.846
+ 7900 316.24138 -3419.8749 -2949.4899 332.38484 11317.485
+ 8000 315.73781 -3421.0721 -2951.436 300.24782 11312.939
+ 8100 303.38025 -3416.1142 -2964.8591 623.97214 11309.099
+ 8200 313.53945 -3418.4381 -2952.072 462.62665 11306.275
+ 8300 312.90183 -3417.7579 -2952.3402 535.34718 11304.458
+ 8400 302.89319 -3412.1607 -2961.63 754.08676 11303.725
+ 8500 321.89652 -3422.325 -2943.5284 382.37676 11304.219
+ 8600 308.02194 -3419.4464 -2961.2871 471.90335 11305.76
+ 8700 310.12893 -3419.2625 -2957.9692 389.78683 11308.17
+ 8800 306.85617 -3418.0084 -2961.5831 425.37989 11311.375
+ 8900 287.92832 -3407.5424 -2979.2708 659.46236 11315.622
+ 9000 278.06342 -3403.7402 -2990.142 757.54946 11321.103
+ 9100 290.97422 -3412.7395 -2979.9374 406.79415 11327.735
+ 9200 285.14294 -3408.7977 -2984.6692 329.51839 11335.252
+ 9300 280.67249 -3406.8005 -2989.3214 234.83036 11343.32
+ 9400 289.42707 -3416.0941 -2985.5933 -28.179186 11351.699
+ 9500 285.62232 -3407.4208 -2982.5793 10.204022 11360.293
+ 9600 285.51121 -3409.1935 -2984.5173 -102.42078 11368.884
+ 9700 280.01648 -3404.052 -2987.5487 -91.259523 11377.233
+ 9800 289.42587 -3410.2875 -2979.7884 -383.72706 11385.424
+ 9900 291.01583 -3408.3435 -2975.4795 -514.96551 11393.129
+ 10000 290.66211 -3409.5137 -2977.1759 -667.48493 11399.792
+Loop time of 3.25989 on 1 procs for 10000 steps with 500 atoms
-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
+Performance: 265.040 ns/day, 0.091 hours/ns, 3067.591 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 | 2.6193 | 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
+Pair | 2.5437 | 2.5437 | 2.5437 | 0.0 | 78.03
+Bond | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.02
+Neigh | 0.017251 | 0.017251 | 0.017251 | 0.0 | 0.53
+Comm | 0.08847 | 0.08847 | 0.08847 | 0.0 | 2.71
+Output | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.03
+Modify | 0.33628 | 0.33628 | 0.33628 | 0.0 | 10.32
+Other | | 0.2725 | | | 8.36
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
+Nghost: 1633 ave 1633 max 1633 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 14829 ave 14829 max 14829 min
+Neighs: 14978 ave 14978 max 14978 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Total # of neighbors = 14829
-Ave neighs/atom = 29.658
+Total # of neighbors = 14978
+Ave neighs/atom = 29.956
Ave special neighs/atom = 0
-Neighbor list builds = 25
+Neighbor list builds = 18
Dangerous builds = 0
#write_data ${rep}/lj-out.data
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 6b3c064e7003276af5ef6f53446dafc505a41441..2bd265431d051434107df73aca1ec81a44581b98 100644
--- a/examples/USER/misc/grem/lj-temper/3/log.lammps.3
+++ b/examples/USER/misc/grem/lj-temper/3/log.lammps.3
@@ -16,7 +16,7 @@ read_data 3/lj.data
#dump dump all xyz 1000 ${rep}/dump.xyz
-thermo 10
+thermo 100
thermo_style custom step temp pe etotal press vol
timestep 1.0
@@ -29,8 +29,8 @@ fix fxgREM all grem ${lambda} -.03 -30000 fxnpt
fix fxgREM all grem 930 -.03 -30000 fxnpt
thermo_modify press fxgREM_press
-temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
-temper/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
@@ -41,1033 +41,133 @@ Neighbor list info ...
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
- 20 305.83037 -3365.5642 -2910.6647 -254.45224 11488.154
- 30 310.23182 -3368.6884 -2907.2421 -332.60751 11488.147
- 40 310.27284 -3368.3232 -2906.8159 -322.86391 11488.133
- 50 306.53667 -3364.1878 -2908.2377 -229.32421 11488.113
- 60 301.05575 -3362.0784 -2914.2808 -139.22921 11488.089
- 70 295.62185 -3358.2958 -2918.5807 -30.488671 11488.062
- 80 291.00386 -3354.1217 -2921.2755 71.019816 11488.035
- 90 287.64085 -3351.684 -2923.84 136.24318 11488.009
100 285.69508 -3350.6878 -2925.738 167.78531 11487.986
- 110 285.01446 -3349.3259 -2925.3885 187.55076 11487.966
- 120 285.5602 -3350.0709 -2925.3218 166.71919 11487.95
- 130 287.3227 -3351.7321 -2924.3613 117.78775 11487.937
- 140 290.25957 -3354.4147 -2922.6756 40.299682 11487.926
- 150 294.42021 -3356.9709 -2919.0432 -49.667147 11487.916
- 160 299.06616 -3359.9734 -2915.1351 -148.10202 11487.905
- 170 302.27193 -3361.9138 -2912.3072 -219.90367 11487.892
- 180 303.13784 -3362.2007 -2911.3062 -249.85871 11487.874
- 190 302.80628 -3362.5024 -2912.101 -267.67656 11487.852
200 303.33832 -3362.4442 -2911.2515 -285.77881 11487.825
- 210 305.5023 -3363.3144 -2908.9029 -322.79381 11487.792
- 220 307.85065 -3364.0411 -2906.1366 -351.67602 11487.753
- 230 308.22104 -3364.406 -2905.9506 -348.91637 11487.707
- 240 305.74564 -3363.9764 -2909.2029 -303.52406 11487.654
- 250 301.78413 -3361.5326 -2912.6516 -216.19532 11487.596
- 260 298.46788 -3359.9048 -2915.9565 -141.52764 11487.534
- 270 296.63349 -3357.92 -2916.7002 -78.205751 11487.469
- 280 295.89932 -3357.4406 -2917.3128 -46.177821 11487.402
- 290 295.70212 -3356.7815 -2916.947 -22.759891 11487.335
300 296.08102 -3356.4942 -2916.0962 -14.958212 11487.267
- 310 297.44455 -3358.1599 -2915.7337 -42.692278 11487.199
- 320 299.60732 -3360.4761 -2914.833 -85.527147 11487.13
- 330 301.41392 -3361.5094 -2913.179 -109.23287 11487.059
- 340 301.95602 -3362.3802 -2913.2435 -116.52949 11486.987
- 350 301.04313 -3362.573 -2914.7942 -99.370101 11486.912
- 360 298.75171 -3362.1319 -2917.7614 -61.477019 11486.836
- 370 295.31919 -3360.0283 -2920.7634 2.7109805 11486.758
- 380 292.01147 -3358.1391 -2923.7942 56.679543 11486.68
- 390 291.02267 -3358.8039 -2925.9297 52.137334 11486.604
400 293.47704 -3361.3097 -2924.7849 -10.620913 11486.528
- 410 298.04072 -3363.4731 -2920.1601 -92.539319 11486.453
- 420 302.65763 -3364.6201 -2914.4398 -161.34189 11486.375
- 430 305.58577 -3364.9342 -2910.3985 -199.69054 11486.295
- 440 306.15192 -3365.4217 -2910.0439 -210.24137 11486.211
- 450 304.70394 -3365.0002 -2911.7761 -185.30124 11486.122
- 460 302.72281 -3363.178 -2912.9008 -135.5125 11486.031
- 470 301.565 -3362.4188 -2913.8637 -103.42872 11485.936
- 480 301.09466 -3362.7649 -2914.9094 -90.679055 11485.84
- 490 300.36785 -3362.8128 -2916.0384 -75.984213 11485.742
500 299.4194 -3361.7955 -2916.4318 -50.507149 11485.642
- 510 299.01319 -3361.7883 -2917.0289 -42.892731 11485.542
- 520 299.3401 -3361.5982 -2916.3525 -40.095555 11485.441
- 530 299.80119 -3360.7075 -2914.7759 -29.794671 11485.339
- 540 299.83338 -3360.4575 -2914.4781 -22.047344 11485.237
- 550 299.4037 -3360.3026 -2914.9623 -9.5687775 11485.134
- 560 298.26531 -3360.3454 -2916.6984 6.360308 11485.031
- 570 296.7951 -3358.1989 -2916.7387 46.627791 11484.928
- 580 296.86944 -3358.3685 -2916.7977 42.347178 11484.827
- 590 299.99401 -3358.9377 -2912.7193 1.8547224 11484.726
600 305.29691 -3363.5524 -2909.4464 -108.7678 11484.625
- 610 310.53262 -3367.7329 -2905.8391 -214.98857 11484.522
- 620 313.26727 -3370.5559 -2904.5946 -282.25441 11484.415
- 630 312.85585 -3370.6767 -2905.3274 -288.19236 11484.303
- 640 311.07096 -3368.8551 -2906.1606 -255.80573 11484.185
- 650 309.45998 -3367.4112 -2907.1129 -224.31879 11484.062
- 660 307.97753 -3367.1047 -2909.0115 -203.40277 11483.936
- 670 306.45975 -3365.0678 -2909.2321 -160.61231 11483.805
- 680 305.20067 -3365.1719 -2911.2091 -144.94169 11483.671
- 690 304.53788 -3363.5599 -2910.5829 -116.21585 11483.534
700 303.76824 -3363.3253 -2911.493 -104.4867 11483.395
- 710 302.08413 -3360.7855 -2911.4582 -59.828868 11483.254
- 720 299.94321 -3360.5821 -2914.4393 -37.62374 11483.112
- 730 298.41328 -3359.8529 -2915.9857 -15.228868 11482.97
- 740 298.24134 -3359.4815 -2915.8701 -8.1016813 11482.827
- 750 299.35763 -3361.261 -2915.9892 -34.63294 11482.684
- 760 300.68466 -3362.7823 -2915.5367 -56.018851 11482.54
- 770 300.46889 -3363.9604 -2917.0357 -58.629961 11482.395
- 780 298.60969 -3361.5716 -2917.4123 -6.2774696 11482.25
- 790 296.34564 -3360.1027 -2919.3111 38.355568 11482.104
800 294.51417 -3359.4431 -2921.3756 69.012038 11481.959
- 810 292.88964 -3358.5224 -2922.8713 100.11987 11481.815
- 820 291.00259 -3356.1148 -2923.2705 149.04294 11481.674
- 830 289.35715 -3355.1797 -2924.7829 177.16152 11481.535
- 840 288.98728 -3354.6719 -2924.8252 184.02622 11481.399
- 850 290.93491 -3357.9026 -2925.159 120.8681 11481.268
- 860 295.66458 -3360.0429 -2920.2643 38.832849 11481.138
- 870 302.5264 -3364.4891 -2914.504 -92.377319 11481.009
- 880 309.52977 -3369.0313 -2908.6292 -225.81971 11480.879
- 890 314.79857 -3374.2973 -2906.0583 -345.569 11480.744
900 317.06683 -3376.5605 -2904.9476 -394.53967 11480.603
- 910 315.46623 -3375.3882 -2906.1561 -358.20311 11480.454
- 920 309.86806 -3370.9581 -2910.0529 -239.56321 11480.299
- 930 301.86853 -3365.7644 -2916.7579 -84.084273 11480.139
- 940 293.87732 -3358.6098 -2921.4896 99.699044 11479.978
- 950 287.08521 -3354.3413 -2927.3238 241.77818 11479.819
- 960 281.87799 -3351.2325 -2931.9603 352.23356 11479.664
- 970 278.97756 -3350.2749 -2935.317 408.09623 11479.516
- 980 279.5637 -3350.5149 -2934.6851 405.94257 11479.376
- 990 285.08084 -3353.1586 -2929.1224 318.75105 11479.244
1000 295.23442 -3359.4678 -2920.3289 140.84436 11479.118
- 1010 306.39662 -3366.8348 -2911.093 -57.300039 11478.994
- 1020 313.99268 -3372.4229 -2905.3825 -196.39271 11478.87
- 1030 316.09081 -3372.4657 -2902.3045 -212.08799 11478.742
- 1040 313.79676 -3370.5719 -2903.823 -154.55598 11478.611
- 1050 309.25763 -3367.8795 -2907.8822 -60.074771 11478.476
- 1060 304.39064 -3364.3202 -2911.5621 49.662879 11478.34
- 1070 300.46253 -3362.9515 -2916.0363 125.17653 11478.205
- 1080 297.4991 -3360.6323 -2918.125 196.95214 11478.073
- 1090 295.54632 -3359.3627 -2919.76 239.22128 11477.944
1100 295.40528 -3359.5295 -2920.1365 238.50053 11477.82
- 1110 297.95408 -3361.7049 -2918.5208 183.78695 11477.701
- 1120 302.00232 -3365.2501 -2916.0445 97.189305 11477.585
- 1130 304.60024 -3367.5921 -2914.5223 37.346294 11477.471
- 1140 303.80623 -3366.9401 -2915.0513 44.708909 11477.358
- 1150 300.46145 -3363.449 -2916.5353 112.27252 11477.246
- 1160 296.94083 -3361.29 -2919.613 172.17491 11477.136
- 1170 294.37574 -3358.7032 -2920.8416 229.88782 11477.03
- 1180 292.71093 -3356.8296 -2921.4443 265.86124 11476.928
- 1190 292.90482 -3356.8165 -2921.1428 254.19865 11476.831
1200 296.4057 -3358.2915 -2917.4104 187.0124 11476.739
- 1210 302.45194 -3364.1797 -2914.3053 40.161125 11476.651
- 1220 308.3282 -3367.8591 -2909.2443 -82.068523 11476.563
- 1230 311.66885 -3370.4188 -2906.835 -163.94032 11476.475
- 1240 311.46467 -3370.2803 -2907.0002 -175.20411 11476.383
- 1250 308.80936 -3369.2086 -2909.8781 -142.6043 11476.287
- 1260 305.85569 -3366.2346 -2911.2974 -76.438773 11476.19
- 1270 304.35502 -3365.7847 -2913.0797 -45.262845 11476.09
- 1280 303.96208 -3366.5817 -2914.4612 -35.282643 11475.99
- 1290 303.32656 -3366.3007 -2915.1254 -10.999505 11475.889
1300 301.90051 -3364.4524 -2915.3982 37.401199 11475.788
- 1310 300.25344 -3361.6726 -2915.0684 96.658435 11475.688
- 1320 299.48263 -3361.5664 -2916.1087 115.8203 11475.59
- 1330 299.78757 -3361.3697 -2915.4584 123.59173 11475.494
- 1340 300.29823 -3362.7551 -2916.0843 107.88605 11475.4
- 1350 300.14288 -3363.0508 -2916.611 106.87383 11475.309
- 1360 298.8976 -3361.1895 -2916.6019 135.89122 11475.219
- 1370 296.68816 -3360.2802 -2918.9791 158.16094 11475.133
- 1380 294.36704 -3359.4309 -2921.5823 177.02215 11475.049
- 1390 292.94543 -3358.7718 -2923.0377 182.42177 11474.969
1400 292.85338 -3358.8438 -2923.2466 166.77089 11474.892
- 1410 293.5964 -3359.1929 -2922.4905 140.56649 11474.819
- 1420 294.92318 -3359.3925 -2920.7166 111.83731 11474.748
- 1430 297.41943 -3361.008 -2918.6192 59.562034 11474.68
- 1440 301.23374 -3362.0338 -2913.9715 6.214788 11474.613
- 1450 305.13101 -3363.6393 -2909.7801 -48.828293 11474.546
- 1460 307.22712 -3365.5255 -2908.5484 -85.101507 11474.478
- 1470 306.96483 -3366.6671 -2910.0802 -86.139204 11474.409
- 1480 305.8449 -3366.1988 -2911.2776 -55.589876 11474.338
- 1490 305.6905 -3366.7544 -2912.063 -40.882616 11474.266
1500 306.57141 -3367.7234 -2911.7217 -37.617278 11474.193
- 1510 306.95952 -3368.3709 -2911.7918 -27.410295 11474.12
- 1520 305.73248 -3368.3635 -2913.6096 1.195061 11474.046
- 1530 303.03251 -3366.4796 -2915.7417 59.099761 11473.972
- 1540 300.15414 -3364.8742 -2918.4176 108.88078 11473.899
- 1550 298.85693 -3363.5073 -2918.9802 135.20102 11473.829
- 1560 300.13411 -3363.9432 -2917.5164 112.29006 11473.761
- 1570 303.22588 -3366.0865 -2915.0609 50.329011 11473.696
- 1580 305.89685 -3366.2478 -2911.2494 14.365342 11473.631
- 1590 306.23031 -3366.5988 -2911.1044 1.2446683 11473.567
1600 303.60667 -3363.5842 -2911.9923 59.354855 11473.503
- 1610 299.03827 -3359.4433 -2914.6466 152.13579 11473.441
- 1620 294.81902 -3355.1326 -2916.6117 247.34217 11473.381
- 1630 292.42753 -3354.6405 -2919.6767 282.09527 11473.326
- 1640 292.09794 -3355.7459 -2921.2723 272.26409 11473.276
- 1650 294.32074 -3357.0549 -2919.2751 228.26827 11473.232
- 1660 299.26386 -3360.5264 -2915.3941 128.57357 11473.192
- 1670 305.64564 -3365.4596 -2910.8349 -1.8828442 11473.154
- 1680 310.71597 -3369.0229 -2906.8564 -100.61886 11473.117
- 1690 311.98908 -3369.3304 -2905.2703 -120.24223 11473.077
1700 309.11038 -3368.2542 -2908.4759 -77.354272 11473.036
- 1710 303.97711 -3365.3219 -2913.179 14.978929 11472.993
- 1720 299.01252 -3363.2915 -2918.533 101.51893 11472.951
- 1730 295.30596 -3360.4985 -2921.2533 185.79882 11472.91
- 1740 293.43947 -3358.6385 -2922.1695 241.06449 11472.874
- 1750 293.66468 -3359.185 -2922.381 245.47771 11472.841
- 1760 295.6381 -3360.7341 -2920.9949 216.20049 11472.814
- 1770 298.29248 -3361.1476 -2917.4601 188.52175 11472.79
- 1780 300.34955 -3363.6722 -2916.925 138.40069 11472.77
- 1790 301.23848 -3362.546 -2914.4766 138.99244 11472.753
1800 300.88534 -3360.8762 -2913.3321 157.35644 11472.739
- 1810 299.3665 -3360.2907 -2915.0057 175.12057 11472.728
- 1820 297.0091 -3358.1093 -2916.3307 218.64624 11472.72
- 1830 294.54143 -3357.5657 -2919.4576 244.70058 11472.716
- 1840 292.15559 -3357.0772 -2922.5179 269.23523 11472.718
- 1850 289.60023 -3355.0317 -2924.2733 310.65443 11472.724
- 1860 287.41209 -3353.749 -2926.2453 336.4858 11472.737
- 1870 287.17473 -3352.8065 -2925.6558 338.1041 11472.755
- 1880 290.02881 -3354.2603 -2922.8644 282.10412 11472.781
- 1890 295.29776 -3357.9371 -2918.7041 177.50768 11472.812
1900 300.76857 -3362.1419 -2914.7714 64.474646 11472.846
- 1910 304.49633 -3364.1639 -2911.2487 -6.1656434 11472.882
- 1920 305.80688 -3364.6198 -2909.7552 -32.003556 11472.918
- 1930 305.17371 -3364.7364 -2910.8136 -28.799682 11472.953
- 1940 303.71908 -3364.5815 -2912.8224 -8.2385492 11472.988
- 1950 302.77768 -3363.8389 -2913.48 20.026775 11473.023
- 1960 303.11865 -3363.6657 -2912.7996 33.465685 11473.058
- 1970 304.57575 -3364.087 -2911.0537 30.128888 11473.094
- 1980 306.11061 -3365.2181 -2909.9018 16.371808 11473.131
- 1990 306.46526 -3365.715 -2909.8711 18.380298 11473.168
2000 304.83747 -3362.6904 -2909.2678 74.697763 11473.205
- 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 89.963429 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
- 2080 299.91031 -3358.8749 -2912.7811 95.062776 11473.583
- 2090 302.49571 -3360.6893 -2910.7498 41.01224 11473.639
2100 303.13383 -3361.2408 -2910.3522 23.427206 11473.697
- 2110 300.40954 -3359.0836 -2912.2472 71.576117 11473.755
- 2120 296.14255 -3355.1401 -2914.6505 158.29426 11473.815
- 2130 293.09838 -3354.3585 -2918.3968 200.9025 11473.877
- 2140 292.64931 -3355.2557 -2919.962 201.04168 11473.944
- 2150 294.87742 -3356.9652 -2918.3573 166.24166 11474.014
- 2160 298.87969 -3361.142 -2916.5811 86.526015 11474.088
- 2170 303.45681 -3363.9846 -2912.6156 19.146581 11474.163
- 2180 307.56553 -3366.6585 -2909.1781 -36.644732 11474.239
- 2190 310.02966 -3368.3953 -2907.2497 -62.166387 11474.314
2200 310.28177 -3369.0928 -2907.5722 -54.59024 11474.389
- 2210 309.15718 -3368.7644 -2908.9166 -24.708919 11474.462
- 2220 307.97358 -3368.6629 -2910.5755 -3.3583599 11474.535
- 2230 307.65448 -3368.8606 -2911.2479 -1.6211 11474.608
- 2240 308.22298 -3368.3214 -2909.8631 -7.9527772 11474.681
- 2250 309.32404 -3369.7059 -2909.6098 -45.66514 11474.754
- 2260 310.15986 -3368.5555 -2907.2162 -52.914932 11474.826
- 2270 309.78841 -3368.1974 -2907.4106 -55.647873 11474.897
- 2280 307.7735 -3367.6942 -2909.9045 -37.650301 11474.967
- 2290 304.74577 -3367.0585 -2913.7723 -4.582535 11475.037
2300 301.49445 -3364.3099 -2915.8597 57.698577 11475.107
- 2310 297.881 -3361.0641 -2917.9887 129.32173 11475.177
- 2320 293.52211 -3358.2571 -2921.6652 198.8544 11475.251
- 2330 289.25398 -3355.3767 -2925.1334 259.51123 11475.328
- 2340 287.50158 -3353.9941 -2926.3572 270.71895 11475.411
- 2350 290.18977 -3355.7512 -2924.1159 198.68119 11475.498
- 2360 296.3715 -3359.6436 -2918.8135 67.296756 11475.589
- 2370 302.48158 -3363.4915 -2913.5731 -63.023443 11475.682
- 2380 305.55626 -3364.9764 -2910.4847 -133.58402 11475.774
- 2390 305.06472 -3364.5418 -2910.7812 -139.04918 11475.864
2400 302.32605 -3363.1745 -2913.4874 -101.51258 11475.951
- 2410 299.20708 -3361.4311 -2916.3832 -47.837723 11476.036
- 2420 297.203 -3361.0701 -2919.0031 -15.463524 11476.12
- 2430 296.73469 -3360.5204 -2919.15 4.0741132 11476.204
- 2440 297.75847 -3361.2004 -2918.3072 -9.8604944 11476.288
- 2450 299.96908 -3365.0194 -2918.8381 -75.48141 11476.372
- 2460 302.42452 -3364.7902 -2914.9567 -101.23698 11476.455
- 2470 304.77245 -3366.4635 -2913.1376 -150.61701 11476.536
- 2480 307.33171 -3367.8784 -2910.7458 -200.31856 11476.614
- 2490 310.10497 -3370.2266 -2908.9689 -261.0083 11476.688
2500 312.1335 -3371.5673 -2907.2924 -298.61384 11476.757
- 2510 311.75944 -3370.2973 -2906.5787 -278.09336 11476.821
- 2520 307.90347 -3366.7652 -2908.7821 -193.38869 11476.879
- 2530 301.46283 -3362.871 -2914.4679 -74.979163 11476.934
- 2540 294.83614 -3357.8096 -2919.2632 61.98391 11476.987
- 2550 290.19621 -3354.432 -2922.7871 159.34756 11477.042
- 2560 289.26187 -3354.3786 -2924.1235 177.55175 11477.1
- 2570 292.74168 -3357.4441 -2922.013 108.83249 11477.161
- 2580 299.59155 -3361.1188 -2915.4991 -6.7110008 11477.224
- 2590 306.86704 -3367.1794 -2910.7379 -158.98516 11477.288
2600 311.48564 -3369.8118 -2906.5005 -248.29721 11477.348
- 2610 311.88958 -3371.4149 -2907.5028 -279.43866 11477.404
- 2620 307.76879 -3369.8161 -2912.0333 -220.33351 11477.454
- 2630 300.02705 -3363.2363 -2916.9688 -61.29918 11477.5
- 2640 291.53337 -3358.016 -2924.3823 94.448801 11477.546
- 2650 285.66978 -3354.2456 -2929.3335 209.40953 11477.593
- 2660 283.71498 -3354.0569 -2932.0524 241.44526 11477.644
- 2670 285.16496 -3354.8865 -2930.7252 219.5018 11477.7
- 2680 289.69134 -3358.6301 -2927.7362 125.80168 11477.76
- 2690 296.39671 -3363.2642 -2922.3966 -4.044639 11477.823
2700 302.70772 -3366.2003 -2915.9455 -112.41764 11477.885
- 2710 306.21308 -3367.7108 -2912.2421 -176.3084 11477.946
- 2720 306.58537 -3368.3704 -2912.3479 -195.88015 11478.003
- 2730 304.81136 -3367.8995 -2914.5157 -176.33187 11478.057
- 2740 302.11262 -3365.1182 -2915.7485 -115.45847 11478.107
- 2750 299.17119 -3362.1823 -2917.1878 -46.555747 11478.155
- 2760 296.28047 -3361.3839 -2920.6891 -2.4143151 11478.203
- 2770 294.10063 -3358.9425 -2921.4901 51.715754 11478.25
- 2780 293.35974 -3358.6168 -2922.2664 65.084083 11478.298
- 2790 294.3672 -3361.1371 -2923.2882 27.210865 11478.348
2800 296.91863 -3362.2907 -2920.6467 -11.436148 11478.398
- 2810 300.43642 -3364.5978 -2917.7214 -72.939042 11478.448
- 2820 303.75796 -3366.7804 -2914.9635 -129.86307 11478.497
- 2830 305.43691 -3366.4502 -2912.1359 -138.8722 11478.543
- 2840 304.32854 -3364.836 -2912.1703 -103.5191 11478.587
- 2850 300.76892 -3362.8136 -2915.4426 -38.819536 11478.63
- 2860 296.72672 -3361.3985 -2920.04 23.508817 11478.671
- 2870 293.96011 -3360.1573 -2922.9139 69.227868 11478.713
- 2880 292.78904 -3359.0296 -2923.5281 92.541744 11478.757
- 2890 292.99538 -3357.8722 -2922.0638 93.286645 11478.802
2900 295.20791 -3360.1207 -2921.0213 28.151935 11478.849
- 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 -154.66599 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
- 2980 297.09445 -3361.5481 -2919.6427 -19.451046 11479.167
- 2990 297.66828 -3363.3931 -2920.6341 -29.121314 11479.2
3000 298.7181 -3363.3108 -2918.9903 -24.285938 11479.232
- 3010 299.0098 -3363.657 -2918.9026 -22.182029 11479.264
- 3020 298.28074 -3362.6827 -2919.0127 -1.0821783 11479.296
- 3030 297.0716 -3362.8465 -2920.975 5.7985467 11479.327
- 3040 296.16681 -3361.7601 -2921.2344 17.618492 11479.359
- 3050 296.61863 -3362.0793 -2920.8815 -5.0533974 11479.391
- 3060 298.88076 -3363.9678 -2919.4053 -65.659031 11479.423
- 3070 301.66578 -3365.2777 -2916.5727 -123.02088 11479.454
- 3080 302.52079 -3367.0428 -2917.0661 -164.61217 11479.483
- 3090 301.11032 -3364.3109 -2916.4321 -128.84217 11479.509
3100 299.63105 -3361.6655 -2915.987 -85.460877 11479.532
- 3110 299.42967 -3361.3005 -2915.9216 -71.054569 11479.554
- 3120 299.67316 -3363.0643 -2917.3232 -77.718472 11479.574
- 3130 299.65925 -3363.2122 -2917.4917 -57.170356 11479.593
- 3140 299.34393 -3362.903 -2917.6516 -25.782567 11479.611
- 3150 298.35178 -3362.2877 -2918.5121 15.361343 11479.628
- 3160 296.26907 -3361.4895 -2920.8117 64.970352 11479.646
- 3170 293.5713 -3358.187 -2921.522 139.41891 11479.666
- 3180 291.86165 -3358.4159 -2924.2938 151.47297 11479.688
- 3190 293.33675 -3359.1351 -2922.819 116.04533 11479.713
3200 299.2326 -3362.7204 -2917.6346 -1.4187391 11479.74
- 3210 307.71653 -3368.6517 -2910.9467 -171.77245 11479.767
- 3220 314.77001 -3372.3428 -2904.1463 -301.0368 11479.79
- 3230 317.82191 -3374.6194 -2901.8834 -369.6049 11479.809
- 3240 316.74953 -3374.7407 -2903.5998 -364.48531 11479.82
- 3250 313.09527 -3371.3443 -2905.6389 -282.8935 11479.824
- 3260 308.46587 -3368.6349 -2909.8153 -191.24287 11479.824
- 3270 303.72023 -3365.8488 -2914.088 -95.248106 11479.819
- 3280 299.15178 -3363.9728 -2919.0072 -14.495937 11479.813
- 3290 295.04318 -3361.6074 -2922.753 60.195411 11479.806
3300 292.01842 -3359.6831 -2925.3278 111.54019 11479.801
- 3310 290.52318 -3357.3022 -2925.171 146.88153 11479.798
- 3320 290.42542 -3357.9286 -2925.9428 129.48514 11479.798
- 3330 291.568 -3360.2809 -2926.5956 79.888951 11479.8
- 3340 293.60282 -3362.029 -2925.317 31.931234 11479.803
- 3350 295.7318 -3362.7841 -2922.9054 -1.2153566 11479.808
- 3360 297.58722 -3363.7564 -2921.118 -30.068107 11479.812
- 3370 299.54946 -3364.9316 -2919.3745 -56.975377 11479.816
- 3380 301.42185 -3365.7855 -2917.4433 -75.659903 11479.819
- 3390 302.05306 -3365.7018 -2916.4208 -72.77122 11479.82
3400 300.40417 -3364.1372 -2917.3087 -35.829416 11479.821
- 3410 296.26066 -3361.7423 -2921.077 26.223681 11479.82
- 3420 290.73171 -3356.7414 -2924.3 122.24943 11479.82
- 3430 285.76751 -3353.8177 -2928.7601 180.12679 11479.823
- 3440 283.7407 -3352.2703 -2930.2275 186.40432 11479.829
- 3450 286.76354 -3355.3049 -2928.7658 91.43927 11479.839
- 3460 293.42258 -3359.9126 -2923.4687 -51.518599 11479.85
- 3470 299.95193 -3364.1746 -2918.0188 -182.31788 11479.86
- 3480 304.11798 -3366.5116 -2914.1591 -256.09455 11479.868
- 3490 305.03989 -3367.5323 -2913.8086 -269.23029 11479.87
3500 303.01655 -3366.1156 -2915.4014 -213.6144 11479.867
- 3510 299.61043 -3364.064 -2918.4162 -130.15675 11479.861
- 3520 296.80003 -3362.5308 -2921.0633 -58.90307 11479.852
- 3530 296.08565 -3362.0966 -2921.6917 -25.652986 11479.841
- 3540 297.7315 -3364.1141 -2921.2611 -51.471 11479.831
- 3550 300.76188 -3367.0317 -2919.6712 -108.18423 11479.819
- 3560 302.99404 -3367.8533 -2917.1726 -138.56298 11479.806
- 3570 302.8702 -3367.9317 -2917.4352 -140.30855 11479.789
- 3580 301.21849 -3366.756 -2918.7163 -113.16149 11479.771
- 3590 300.31923 -3366.989 -2920.2869 -106.2352 11479.75
3600 300.80325 -3367.3344 -2919.9124 -108.94713 11479.727
- 3610 301.14244 -3366.6637 -2918.7371 -95.105108 11479.702
- 3620 300.05559 -3364.2819 -2917.9719 -45.399787 11479.675
- 3630 297.94069 -3362.6765 -2919.5123 7.9145598 11479.648
- 3640 295.96781 -3362.347 -2922.1173 45.581116 11479.621
- 3650 294.71305 -3360.5093 -2922.146 89.403749 11479.595
- 3660 294.19875 -3360.9938 -2923.3954 91.611011 11479.57
- 3670 294.44084 -3360.6532 -2922.6948 86.169104 11479.547
- 3680 295.43683 -3361.4596 -2922.0197 48.973182 11479.526
- 3690 297.90051 -3362.0345 -2918.9301 -6.6180676 11479.506
3700 301.93871 -3365.3419 -2916.231 -108.25614 11479.485
- 3710 305.34973 -3367.4585 -2913.2739 -186.14295 11479.463
- 3720 305.99126 -3368.2986 -2913.1598 -216.49993 11479.437
- 3730 304.13309 -3366.4646 -2914.0896 -186.52294 11479.408
- 3740 301.75982 -3366.5309 -2917.686 -167.55228 11479.374
- 3750 300.5013 -3365.2178 -2918.2449 -139.84654 11479.338
- 3760 300.8053 -3365.1832 -2917.7581 -139.85413 11479.299
- 3770 302.10779 -3365.5377 -2916.1753 -151.07312 11479.258
- 3780 302.93292 -3367.0295 -2916.4398 -167.58837 11479.213
- 3790 301.79914 -3365.1442 -2916.2409 -125.39602 11479.166
3800 298.59542 -3364.1482 -2920.0102 -73.755956 11479.116
- 3810 294.45779 -3362.5467 -2924.5631 -9.5283189 11479.064
- 3820 291.18165 -3360.4555 -2927.3449 46.749383 11479.013
- 3830 290.71614 -3360.9731 -2928.5548 39.475256 11478.962
- 3840 294.29087 -3362.1379 -2924.4026 -18.925024 11478.912
- 3850 301.00088 -3366.525 -2918.809 -145.30363 11478.862
- 3860 308.11767 -3370.7903 -2912.4887 -273.02479 11478.809
- 3870 312.82048 -3374.2783 -2908.9815 -362.99836 11478.751
- 3880 312.65898 -3374.2091 -2909.1526 -358.25591 11478.686
- 3890 306.66293 -3371.3972 -2915.2593 -262.44889 11478.614
3900 296.82227 -3366.2208 -2924.7202 -102.3413 11478.537
- 3910 287.2544 -3360.1783 -2932.9091 61.826448 11478.458
- 3920 282.43822 -3356.3005 -2936.195 152.36422 11478.38
- 3930 284.34417 -3357.0416 -2934.1012 125.57177 11478.305
- 3940 290.39852 -3361.1303 -2929.1845 20.650974 11478.233
- 3950 295.95003 -3363.0547 -2922.8514 -55.290362 11478.161
- 3960 297.73309 -3363.1899 -2920.3345 -77.315317 11478.088
- 3970 295.98671 -3362.4831 -2922.2253 -60.81939 11478.014
- 3980 294.0053 -3360.176 -2922.8654 -28.522737 11477.938
- 3990 294.99199 -3360.8455 -2922.0673 -61.305861 11477.862
4000 298.85366 -3363.1199 -2918.5977 -141.73373 11477.785
- 4010 302.78774 -3367.5473 -2917.1735 -248.53999 11477.705
- 4020 304.23424 -3369.175 -2916.6496 -298.60815 11477.62
- 4030 302.61544 -3369.6013 -2919.4838 -302.14922 11477.53
- 4040 299.71969 -3367.7505 -2921.9401 -261.03287 11477.434
- 4050 298.18422 -3366.3903 -2922.8639 -229.71196 11477.332
- 4060 298.8956 -3366.492 -2921.9075 -227.22972 11477.227
- 4070 299.99908 -3369.7404 -2923.5145 -255.3286 11477.117
- 4080 298.35947 -3367.6553 -2923.8682 -192.17463 11477.002
- 4090 292.75349 -3365.0973 -2929.6487 -89.28638 11476.884
4100 285.93508 -3361.0953 -2935.7885 33.105452 11476.764
- 4110 282.7985 -3358.5605 -2937.9192 94.135627 11476.644
- 4120 285.8656 -3358.4725 -2933.2691 62.810862 11476.526
- 4130 292.20652 -3362.7467 -2928.1116 -54.607253 11476.41
- 4140 296.9924 -3366.9293 -2925.1756 -158.73439 11476.292
- 4150 298.0388 -3366.9761 -2923.6659 -177.36674 11476.171
- 4160 296.70893 -3365.8721 -2924.54 -152.15357 11476.048
- 4170 295.37789 -3366.2175 -2926.8653 -132.47649 11475.921
- 4180 294.87064 -3367.4915 -2928.8938 -122.72641 11475.792
- 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 7.5452974 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
- 4260 305.09156 -3370.6246 -2916.824 -215.25056 11474.711
- 4270 304.70351 -3370.657 -2917.4337 -214.07107 11474.567
- 4280 301.07235 -3367.4011 -2919.5788 -137.78603 11474.419
- 4290 295.34863 -3364.8897 -2925.581 -45.016822 11474.268
4300 289.62881 -3360.4118 -2929.6109 72.508715 11474.117
- 4310 286.15929 -3356.9993 -2931.3591 155.63141 11473.966
- 4320 286.17972 -3355.8493 -2930.1786 177.1863 11473.819
- 4330 288.9101 -3358.9521 -2929.2202 121.15766 11473.675
- 4340 292.34642 -3362.2508 -2927.4076 51.526417 11473.534
- 4350 295.54369 -3363.9458 -2924.347 0.14273852 11473.393
- 4360 298.4863 -3366.6606 -2922.6848 -59.174353 11473.253
- 4370 300.53895 -3368.5369 -2921.508 -96.097134 11473.111
- 4380 300.21324 -3366.7642 -2920.2197 -64.844663 11472.968
- 4390 296.95771 -3365.7166 -2924.0145 -12.024469 11472.824
4400 292.16548 -3363.2769 -2928.7029 69.460552 11472.679
- 4410 288.49395 -3362.2209 -2933.1081 118.90158 11472.536
- 4420 288.16332 -3362.149 -2933.5279 117.89137 11472.395
- 4430 291.6436 -3363.5005 -2929.7028 57.972156 11472.256
- 4440 297.66952 -3367.5551 -2924.7943 -60.502859 11472.118
- 4450 304.09016 -3370.6868 -2918.3758 -171.41098 11471.979
- 4460 308.5534 -3373.7323 -2914.7825 -258.9135 11471.837
- 4470 309.48587 -3373.694 -2913.3573 -273.57827 11471.69
- 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 -0.72306844 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
- 4550 301.44559 -3369.8911 -2921.5136 -180.95354 11470.416
- 4560 305.45654 -3373.3025 -2918.959 -259.91193 11470.25
- 4570 307.37517 -3374.1713 -2916.9741 -283.00323 11470.079
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- 8150 297.6463 -3342.867 -2900.1407 13.030378 11526.278
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- 8170 296.9544 -3339.7519 -2898.0548 25.124235 11526.61
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- 8970 313.2025 -3358.606 -2892.741 -503.00064 11522.806
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- 9050 301.80372 -3349.7028 -2900.7926 -191.1793 11520.308
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- 9080 314.72831 -3359.6142 -2891.4797 -465.93442 11519.273
- 9090 322.37965 -3365.9898 -2886.4745 -638.2709 11518.913
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- 9190 297.70421 -3355.2106 -2912.3981 -234.60068 11514.662
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- 9380 294.01535 -3354.0969 -2916.7713 -102.26455 11504.608
- 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 175.5397 11502.204
- 9430 285.3047 -3350.2985 -2925.9293 58.929268 11501.609
- 9440 294.12097 -3355.9771 -2918.4945 -113.13272 11501.015
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- 9550 297.65034 -3363.9567 -2921.2244 -273.55846 11493.93
- 9560 302.50211 -3368.2547 -2918.3057 -377.18332 11493.242
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- 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 -152.08169 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
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- 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 -73.563179 11481.486
- 9730 289.58604 -3362.5351 -2931.7978 -19.522852 11480.722
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- 9760 297.26289 -3367.5963 -2925.4402 -156.30534 11478.424
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- 9780 300.90451 -3366.9822 -2919.4095 -169.43615 11476.875
- 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 -92.599089 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 -158.48598 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
+ 5200 302.16928 -3370.5539 -2921.1 -33.25034 11460.298
+ 5300 316.06674 -3376.741 -2906.6157 -242.91365 11458.915
+ 5400 303.96005 -3370.8575 -2918.7399 -141.06744 11457.186
+ 5500 311.74544 -3377.0044 -2913.3067 -274.23168 11455.241
+ 5600 300.49781 -3366.7267 -2919.7589 112.99595 11452.946
+ 5700 292.28467 -3363.6982 -2928.9469 345.58668 11450.884
+ 5800 306.41131 -3375.5954 -2919.8318 44.031034 11449.306
+ 5900 304.59946 -3373.6282 -2920.5596 11.550291 11447.886
+ 6000 311.8961 -3377.6423 -2913.7205 -109.77328 11446.479
+ 6100 291.20342 -3368.383 -2935.24 203.83576 11445.011
+ 6200 297.89834 -3373.1747 -2930.0735 26.610471 11443.642
+ 6300 300.56911 -3378.1564 -2931.0826 -35.208037 11442.15
+ 6400 307.53502 -3382.2265 -2924.7914 -91.070456 11440.514
+ 6500 303.68877 -3381.5242 -2929.8102 -47.863863 11438.647
+ 6600 307.2743 -3383.4914 -2926.4441 -176.63601 11436.802
+ 6700 294.30769 -3379.6274 -2941.8671 24.164729 11434.849
+ 6800 303.13931 -3381.7922 -2930.8954 -111.95234 11432.875
+ 6900 296.26164 -3381.8788 -2941.2121 -57.549381 11430.738
+ 7000 289.01191 -3378.9354 -2949.0521 126.23987 11428.513
+ 7100 302.81602 -3388.9706 -2938.5547 -237.78388 11426.322
+ 7200 294.50663 -3383.9162 -2945.8599 -39.728782 11423.859
+ 7300 290.35305 -3382.6487 -2950.7705 94.790713 11421.387
+ 7400 282.82774 -3377.867 -2957.1822 250.1436 11419.087
+ 7500 300.09907 -3388.5306 -2942.1559 -155.8278 11416.997
+ 7600 297.08335 -3388.2429 -2946.354 -74.771931 11414.718
+ 7700 296.10041 -3389.0183 -2948.5914 39.612836 11412.516
+ 7800 302.26382 -3392.6735 -2943.079 -108.12678 11410.56
+ 7900 299.45316 -3389.6586 -2944.2447 -67.016831 11408.644
+ 8000 279.75796 -3383.3458 -2967.227 212.04894 11406.742
+ 8100 296.1234 -3391.5243 -2951.0632 14.909942 11405.025
+ 8200 283.90018 -3385.3372 -2963.0572 242.009 11403.233
+ 8300 294.40491 -3390.3819 -2952.4769 144.49126 11401.685
+ 8400 284.83989 -3386.3812 -2962.7034 294.44578 11400.452
+ 8500 310.91803 -3399.32 -2936.853 -187.72128 11399.607
+ 8600 280.73817 -3381.818 -2964.2413 368.28406 11398.828
+ 8700 293.03064 -3389.802 -2953.9412 60.228584 11398.442
+ 8800 284.38203 -3385.0501 -2962.0534 283.35374 11398.194
+ 8900 296.26156 -3391.0805 -2950.4139 105.69366 11398.307
+ 9000 293.15104 -3388.0276 -2951.9876 176.06272 11398.732
+ 9100 296.37884 -3387.4524 -2946.6113 188.95802 11399.501
+ 9200 299.22093 -3389.1839 -2944.1154 146.14576 11400.688
+ 9300 284.90575 -3379.3036 -2955.5278 411.30367 11402.307
+ 9400 300.14961 -3385.9354 -2939.4856 205.76471 11404.592
+ 9500 298.23305 -3382.4734 -2938.8744 283.06153 11407.279
+ 9600 282.24345 -3371.4137 -2951.598 615.47273 11410.426
+ 9700 318.39873 -3390.0399 -2916.4459 -28.07165 11414.311
+ 9800 311.94009 -3386.2127 -2922.2255 70.507396 11418.547
+ 9900 317.20428 -3383.9541 -2912.1367 -26.751232 11423.218
+ 10000 318.36799 -3382.5532 -2909.0049 -46.362454 11428.313
+Loop time of 3.25989 on 1 procs for 10000 steps with 500 atoms
-Performance: 250.770 ns/day, 0.096 hours/ns, 2902.433 timesteps/s
+Performance: 265.040 ns/day, 0.091 hours/ns, 3067.588 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 | 2.5497 | 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
+Pair | 2.5437 | 2.5437 | 2.5437 | 0.0 | 78.03
+Bond | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.03
+Neigh | 0.027397 | 0.027397 | 0.027397 | 0.0 | 0.84
+Comm | 0.088112 | 0.088112 | 0.088112 | 0.0 | 2.70
+Output | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.03
+Modify | 0.33726 | 0.33726 | 0.33726 | 0.0 | 10.35
+Other | | 0.2614 | | | 8.02
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
+Nghost: 1645 ave 1645 max 1645 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 14844 ave 14844 max 14844 min
+Neighs: 14869 ave 14869 max 14869 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Total # of neighbors = 14844
-Ave neighs/atom = 29.688
+Total # of neighbors = 14869
+Ave neighs/atom = 29.738
Ave special neighs/atom = 0
-Neighbor list builds = 31
+Neighbor list builds = 29
Dangerous builds = 0
#write_data ${rep}/lj-out.data