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 2 by 2 MPI processor grid reading atoms ... 2180 atoms read_data CPU = 0.005 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) = 3.695 | 3.696 | 3.697 Mbytes Step Time Temp Press 0 0 300 5965.5396 10 10 303.16391 8779.1574 20 20 306.9014 8268.573 30 30 305.84291 9976.0547 40 40 301.20527 8832.3902 50 50 305.72012 8041.0146 60 60 305.1676 7118.8042 70 70 305.01132 9423.9307 80 80 308.10236 10781.423 90 90 309.18703 3637.9961 100 100 305.11814 7726.7672 110 110 298.37346 8575.1602 120 120 304.79786 8910.8048 130 130 309.05401 6351.4839 140 140 304.28367 4805.137 150 150 300.28903 7412.6411 160 160 299.39358 10183.593 170 170 296.80729 5437.1054 180 180 295.2755 8317.0414 190 190 303.25949 8338.3453 200 200 303.24607 9636.5224 210 210 298.56684 10288.264 220 220 293.42999 9001.0482 230 230 293.12497 9083.5194 240 240 291.92847 9659.3388 250 250 299.2202 6328.759 260 260 297.45209 10405.677 270 270 292.12257 7273.9369 280 280 289.81113 8957.8747 290 290 299.06683 6695.3776 300 300 300.75468 6298.5705 310 310 296.26524 7432.4815 320 320 294.21403 9941.7038 330 330 293.01776 4750.2993 340 340 295.22553 4968.3595 350 350 293.95589 9224.5496 360 360 297.94278 8792.0395 370 370 298.99075 5453.7814 380 380 302.1188 6229.2283 390 390 298.48943 8517.5273 400 400 295.3701 11328.394 410 410 287.74238 4058.0382 420 420 288.83732 5706.6773 430 430 298.8242 6178.7142 440 440 304.42682 10138.321 450 450 300.28695 9731.3417 460 460 300.34539 9249.4691 470 470 303.32231 11638.718 480 480 301.46777 4186.402 490 490 292.56069 9184.8386 500 500 297.26162 11766.733 510 510 295.34018 6436.33 520 520 300.16314 9325.3669 530 530 305.00513 5947.6408 540 540 300.88805 5222.7384 550 550 301.56707 6669.1808 560 560 304.89854 10730.053 570 570 299.50424 7956.1042 580 580 301.23382 10192.246 590 590 298.81222 6017.2125 600 600 300.57891 4575.433 610 610 301.95936 6309.7515 620 620 301.09393 5993.6489 630 630 300.47565 4388.7137 640 640 299.31886 9535.6093 650 650 295.06025 7954.5811 660 660 298.72666 8630.7466 670 670 302.53833 5636.1305 680 680 306.32833 12539.149 690 690 296.1951 11345.293 700 700 297.00325 6352.1448 710 710 298.51181 6922.4379 720 720 293.80125 4849.4922 730 730 296.52677 11141.583 740 740 294.15306 3527.8677 750 750 294.74737 8454.0815 760 760 292.53913 8187.9032 770 770 294.37078 7487.5703 780 780 297.50085 9198.7697 790 790 298.37773 8969.0024 800 800 293.29879 6506.6479 810 810 296.58266 8805.7872 820 820 290.85616 5248.8123 830 830 292.29488 5123.8203 840 840 292.77623 8263.5675 850 850 297.88225 6777.7444 860 860 300.01913 10439.087 870 870 295.79578 7318.1322 880 880 301.5994 8242.4774 890 890 306.63208 8090.6106 900 900 303.53759 6831.2666 910 910 300.70481 3811.0498 920 920 299.96274 8351.1573 930 930 299.67435 7046.0534 940 940 310.81742 6887.6925 950 950 305.09984 4811.088 960 960 301.33039 4184.851 970 970 301.19205 6417.6542 980 980 299.6491 7738.2233 990 990 297.33655 9264.0874 1000 1000 302.33418 7166.2751 1010 1010 300.08402 9121.0882 1020 1020 302.82225 6405.7109 1030 1030 304.01683 6944.0839 1040 1040 305.82618 6160.3838 1050 1050 308.12518 4356.0931 1060 1060 307.64811 6954.7245 1070 1070 313.70509 5558.9804 1080 1080 316.09239 7250.6147 1090 1090 310.2845 5441.3722 1100 1100 300.18899 4417.8774 1110 1110 304.02471 5609.1668 1120 1120 303.46016 10355.031 1130 1130 305.68165 6400.913 1140 1140 308.78348 7235.1894 1150 1150 299.30025 9246.4856 1160 1160 302.70799 9866.9536 1170 1170 302.0977 8643.5532 1180 1180 307.15407 8866.4664 1190 1190 305.78146 7562.4911 1200 1200 302.54605 7974.9973 1210 1210 306.14264 9554.2381 1220 1220 308.89843 6219.5361 1230 1230 305.71844 7633.9105 1240 1240 306.51911 7705.4795 1250 1250 304.78473 8590.5595 1260 1260 300.82969 9281.5964 1270 1270 305.9271 4951.1323 1280 1280 310.32728 9446.3989 1290 1290 318.27879 9102.5544 1300 1300 310.45777 5931.5457 1310 1310 304.81268 1214.4291 1320 1320 307.08811 10315.961 1330 1330 306.86917 8584.9658 1340 1340 307.26912 7254.864 1350 1350 310.02754 8508.6256 1360 1360 306.12763 4912.6641 1370 1370 301.67924 6715.8196 1380 1380 298.37239 6149.8821 1390 1390 299.62894 8181.4761 1400 1400 301.60395 6714.4244 1410 1410 297.65752 7035.6575 1420 1420 297.02817 7510.2637 1430 1430 303.59177 10361.937 1440 1440 300.10771 8473.2311 1450 1450 291.21837 6097.9954 1460 1460 291.58663 7729.0841 1470 1470 292.52447 6555.8661 1480 1480 294.48264 6960.0201 1490 1490 298.34869 8044.2321 1500 1500 296.8193 11731.289 1510 1510 296.52073 5452.8935 1520 1520 294.54819 9591.7969 1530 1530 297.36394 5148.5383 1540 1540 289.08137 6057.0981 1550 1550 288.27007 8965.1965 1560 1560 294.84398 8316.9487 1570 1570 299.79573 8760.7322 1580 1580 295.66745 5045.5322 1590 1590 298.14356 7161.1834 1600 1600 297.10402 6529.9938 1610 1610 299.69137 7741.6027 1620 1620 304.93043 11222.109 1630 1630 302.01322 10893.107 1640 1640 295.47422 8400.3124 1650 1650 301.93122 7190.2609 1660 1660 305.02639 6140.5552 1670 1670 302.86047 8651.5366 1680 1680 304.82151 9909.407 1690 1690 300.48426 8428.8845 1700 1700 293.06643 5333.8144 1710 1710 295.43687 9103.4353 1720 1720 298.77208 8162.1053 1730 1730 300.08189 9603.4371 1740 1740 303.16004 10693.291 1750 1750 303.54199 9151.023 1760 1760 300.99281 4641.2985 1770 1770 297.36657 3888.5753 1780 1780 298.32969 7286.2299 1790 1790 297.34183 8975.8956 1800 1800 295.83042 6366.7607 1810 1810 295.92044 9308.4953 1820 1820 298.10087 7117.2369 1830 1830 296.13936 4849.3739 1840 1840 296.5869 8321.4011 1850 1850 296.74513 9530.6806 1860 1860 298.57398 8788.0603 1870 1870 299.12825 6015.4777 1880 1880 301.91639 11706.441 1890 1890 309.85968 10909.493 1900 1900 302.64998 8779.8967 1910 1910 301.62919 9176.3902 1920 1920 300.66238 5369.8681 1930 1930 297.64499 8185.09 1940 1940 296.47852 10188.803 1950 1950 297.802 6679.4466 1960 1960 299.78754 7316.8198 1970 1970 300.09083 6008.9414 1980 1980 297.94119 5615.6403 1990 1990 298.37687 9727.308 2000 2000 296.08394 6400.2746 Loop time of 41.5171 on 4 procs for 2000 steps with 2180 atoms Performance: 4.162 ns/day, 5.766 hours/ns, 48.173 timesteps/s 99.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.667 | 38.954 | 39.453 | 4.8 | 93.83 Neigh | 0.10947 | 0.11039 | 0.11153 | 0.3 | 0.27 Comm | 1.8661 | 2.3644 | 2.652 | 19.6 | 5.70 Output | 0.0082644 | 0.0094232 | 0.01281 | 2.0 | 0.02 Modify | 0.024678 | 0.025206 | 0.025888 | 0.3 | 0.06 Other | | 0.05335 | | | 0.13 Nlocal: 545.000 ave 559 max 531 min Histogram: 1 0 0 0 1 1 0 0 0 1 Nghost: 3619.00 ave 3655 max 3594 min Histogram: 1 1 0 0 1 0 0 0 0 1 Neighs: 65415.5 ave 66835 max 64310 min Histogram: 1 0 0 2 0 0 0 0 0 1 Total # of neighbors = 261662 Ave neighs/atom = 120.02844 Neighbor list builds = 26 Dangerous builds = 0 Total wall time: 0:00:41