LAMMPS (8 Apr 2021) # Coarse-Grained SPC/E Water variable T equal 300.0 variable rc equal 9.0 variable rcD equal 10.0 units real boundary p p p atom_style atomic dimension 3 newton on comm_modify vel yes read_data cg_spce.data Reading data file ... orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.310000 40.310000 40.310000) 1 by 1 by 1 MPI processor grid reading atoms ... 2180 atoms read_data CPU = 0.020 seconds pair_style hybrid/overlay table linear 1000 dpd/ext/tstat ${T} ${T} ${rc} 385262 pair_style hybrid/overlay table linear 1000 dpd/ext/tstat 300 ${T} ${rc} 385262 pair_style hybrid/overlay table linear 1000 dpd/ext/tstat 300 300 ${rc} 385262 pair_style hybrid/overlay table linear 1000 dpd/ext/tstat 300 300 9 385262 pair_coeff 1 1 table cg_spce_table.pot VOTCA ${rc} pair_coeff 1 1 table cg_spce_table.pot VOTCA 9 WARNING: 16 of 351 force values in table VOTCA are inconsistent with -dE/dr. Should only be flagged at inflection points (../pair_table.cpp:461) pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 ${rcD} pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 10 timestep 1.0 run_style verlet velocity all create ${T} 68768932 velocity all create 300 68768932 thermo_style custom step time temp press thermo 10 fix 1 all nve run 2000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 7 7 7 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair table, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) pair dpd/ext/tstat, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 5.380 | 5.380 | 5.380 Mbytes Step Time Temp Press 0 0 300 7368.7186 10 10 298.34842 6443.6033 20 20 303.36187 9303.0158 30 30 301.59356 7533.7912 40 40 300.97217 5623.9089 50 50 300.31652 9105.8093 60 60 296.92173 9213.304 70 70 294.36593 12701.327 80 80 295.30077 6098.4732 90 90 296.35396 8051.719 100 100 293.72532 5555.983 110 110 290.95711 9001.8346 120 120 290.91972 10264.241 130 130 294.14911 11450.959 140 140 299.11994 7244.1639 150 150 301.20082 7675.7516 160 160 300.71883 9718.1901 170 170 295.47176 8931.1414 180 180 290.45284 7381.7674 190 190 291.66922 11028.436 200 200 294.0543 11897.269 210 210 299.17955 8939.2171 220 220 298.45193 8047.038 230 230 300.48548 10033.64 240 240 299.24752 6310.7247 250 250 304.51487 8710.5626 260 260 303.6513 5230.8162 270 270 300.76074 12164.773 280 280 302.60275 11145.98 290 290 297.22957 9521.4384 300 300 297.1365 7446.9006 310 310 292.18323 8021.8344 320 320 295.03958 9130.8594 330 330 293.9622 4647.512 340 340 290.77751 8001.486 350 350 292.34687 11887.668 360 360 295.95968 9262.148 370 370 293.50476 4181.549 380 380 288.69498 7632.071 390 390 289.63957 5130.0205 400 400 295.02212 5643.5024 410 410 296.3944 7267.235 420 420 299.22019 7149.9305 430 430 298.36689 8384.595 440 440 295.33149 10515.75 450 450 294.76959 11569.389 460 460 300.141 7272.4453 470 470 299.14431 7792.5419 480 480 302.3697 5837.8675 490 490 301.94692 6999.1059 500 500 300.25929 4885.3948 510 510 302.50013 8231.0438 520 520 300.76412 8445.0349 530 530 298.5016 9110.432 540 540 301.14513 9348.6421 550 550 297.36425 10753.314 560 560 296.50046 10476.823 570 570 300.57267 9889.7968 580 580 300.4868 8377.423 590 590 296.65103 6859.32 600 600 298.50013 7080.5995 610 610 300.28274 9502.5438 620 620 298.45508 8819.7846 630 630 300.24859 6291.4944 640 640 299.38719 7430.2366 650 650 297.91915 9435.3218 660 660 300.61208 6287.9931 670 670 303.59291 8357.7639 680 680 301.85511 1697.3038 690 690 298.96873 5210.2286 700 700 298.09035 7510.4359 710 710 303.11692 10129.526 720 720 302.65473 10488.388 730 730 300.15444 7118.5953 740 740 300.19245 10582.032 750 750 296.73618 6538.0363 760 760 299.72857 7588.9487 770 770 299.00347 6633.9983 780 780 301.38129 8053.5347 790 790 298.54819 8711.4965 800 800 305.54197 9717.9727 810 810 302.96497 7582.0444 820 820 306.81537 9433.6446 830 830 309.16373 10088.582 840 840 313.53881 9509.8624 850 850 310.82992 5366.015 860 860 306.49798 8499.9157 870 870 308.93421 5690.3242 880 880 302.56668 5526.3636 890 890 306.72501 7380.8469 900 900 308.87199 10388.13 910 910 312.7367 6613.0734 920 920 308.34508 5903.4291 930 930 306.39924 8615.6622 940 940 310.37544 6849.4694 950 950 310.13051 6188.7605 960 960 308.68049 7637.532 970 970 302.85465 6448.7926 980 980 307.40719 8763.0959 990 990 304.02815 8373.6518 1000 1000 300.69539 5682.6678 1010 1010 299.16385 6012.246 1020 1020 305.118 7913.4144 1030 1030 304.20382 10580.788 1040 1040 302.91134 7698.4548 1050 1050 298.08593 8952.6724 1060 1060 302.56196 10602.997 1070 1070 305.98211 12174.358 1080 1080 305.70253 12288.219 1090 1090 303.22805 7922.7166 1100 1100 301.54879 5031.3836 1110 1110 302.57611 8547.4189 1120 1120 302.00845 12966.595 1130 1130 296.10912 4514.1707 1140 1140 295.11601 6543.7239 1150 1150 287.29188 6453.3386 1160 1160 284.83881 7168.9427 1170 1170 289.77871 7895.7434 1180 1180 293.48011 7680.6885 1190 1190 295.69035 8609.6593 1200 1200 296.0653 7343.68 1210 1210 302.72922 6973.6048 1220 1220 304.11805 7322.7664 1230 1230 300.24647 6418.2612 1240 1240 293.24074 9039.1214 1250 1250 300.56214 7877.4055 1260 1260 308.03086 5644.2135 1270 1270 311.12289 6875.5126 1280 1280 307.83182 7204.9894 1290 1290 309.58491 9993.2255 1300 1300 305.36536 8626.859 1310 1310 304.35084 3471.1205 1320 1320 304.40125 2149.2701 1330 1330 295.74547 6252.9592 1340 1340 293.16034 3407.4408 1350 1350 298.6302 10139.977 1360 1360 300.46627 7312.9011 1370 1370 298.00367 2780.8886 1380 1380 300.97807 9403.3451 1390 1390 294.32612 12005.453 1400 1400 296.13403 5569.4907 1410 1410 297.86152 9558.6064 1420 1420 303.01992 8678.345 1430 1430 298.53849 5544.6316 1440 1440 293.60633 12879.765 1450 1450 296.28813 9312.4229 1460 1460 292.64466 8344.5877 1470 1470 295.28975 7689.9396 1480 1480 300.10761 7436.7346 1490 1490 291.6152 8909.6757 1500 1500 286.644 9756.5014 1510 1510 294.52064 10383.164 1520 1520 297.49618 4972.89 1530 1530 295.63379 6192.5729 1540 1540 295.04528 4987.7191 1550 1550 290.41403 7013.6076 1560 1560 295.62326 7222.5009 1570 1570 299.90584 4282.5688 1580 1580 299.04532 7885.433 1590 1590 300.03907 5508.0652 1600 1600 298.05683 9262.3744 1610 1610 297.50015 9544.6913 1620 1620 303.21217 6393.6756 1630 1630 304.44383 9674.6583 1640 1640 302.68977 9065.4408 1650 1650 303.62415 6851.1575 1660 1660 306.11103 8592.0481 1670 1670 300.84566 8483.551 1680 1680 303.92882 10113.096 1690 1690 305.02534 7389.9402 1700 1700 303.52902 5541.9256 1710 1710 299.27905 9547.7344 1720 1720 294.14366 7269.2402 1730 1730 299.49977 8086.0601 1740 1740 298.66942 7026.6067 1750 1750 296.94428 9595.2435 1760 1760 297.36921 6268.7436 1770 1770 299.88423 10598.189 1780 1780 293.76868 7405.7641 1790 1790 297.19444 10837.102 1800 1800 296.46054 8345.699 1810 1810 299.06801 5256.5992 1820 1820 294.17725 5510.7529 1830 1830 286.78527 6310.8881 1840 1840 284.89686 8249.1144 1850 1850 293.79389 4578.9263 1860 1860 298.31279 8752.305 1870 1870 295.31087 8401.2736 1880 1880 298.13297 4354.8694 1890 1890 298.90786 11454.088 1900 1900 299.1416 9121.4138 1910 1910 296.43134 12157.884 1920 1920 292.05445 8613.1522 1930 1930 300.3421 7898.3626 1940 1940 304.55746 6311.259 1950 1950 304.03899 8789.3537 1960 1960 305.08259 7243.5622 1970 1970 304.0858 8712.4796 1980 1980 299.14574 5166.3501 1990 1990 300.07254 10019.769 2000 2000 301.78176 8789.7968 Loop time of 91.2059 on 1 procs for 2000 steps with 2180 atoms Performance: 1.895 ns/day, 12.667 hours/ns, 21.928 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.668 | 90.668 | 90.668 | 0.0 | 99.41 Neigh | 0.23231 | 0.23231 | 0.23231 | 0.0 | 0.25 Comm | 0.20819 | 0.20819 | 0.20819 | 0.0 | 0.23 Output | 0.0049558 | 0.0049558 | 0.0049558 | 0.0 | 0.01 Modify | 0.052906 | 0.052906 | 0.052906 | 0.0 | 0.06 Other | | 0.03904 | | | 0.04 Nlocal: 2180.00 ave 2180 max 2180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6693.00 ave 6693 max 6693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 261496.0 ave 261496 max 261496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261496 Ave neighs/atom = 119.95229 Neighbor list builds = 25 Dangerous builds = 0 Total wall time: 0:01:31