LAMMPS (22 Oct 2020) using 1 OpenMP thread(s) per MPI task # demo for atom style template simulating a cyclohexane methane mixture # part 3: continuing from restart file molecule cychex cyclohexane.mol Read molecule template cychex: 1 molecules 6 atoms with max type 1 6 bonds with max type 1 6 angles with max type 1 6 dihedrals with max type 1 0 impropers with max type 0 read_restart template-mix.restart Reading restart file ... restart file = 22 Oct 2020, LAMMPS = 22 Oct 2020 restoring atom style template from restart orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) 1 by 2 by 2 MPI processor grid restoring pair style lj/cut from restart restoring bond style harmonic from restart restoring angle style harmonic from restart restoring dihedral style harmonic from restart 3872 atoms 3072 template bonds 3072 template angles 3072 template dihedrals read_restart CPU = 0.006 seconds thermo 100 fix 1 all nvt temp 300.0 300.0 1.0 Resetting global fix info from restart file: fix style: nvt, fix ID: 1 # dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu run 2000 All restart file global fix info was re-assigned Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 4.193 | 4.289 | 4.575 Mbytes Step Temp E_pair E_mol TotEng Press 2500 297.79426 -4928.7403 1686.5107 193.93377 11481.089 2600 303.6986 -4872.1658 1620.5986 252.72458 8824.1501 2700 296.80713 -4884.3012 1753.5243 293.99628 11523.482 2800 298.88856 -4849.1995 1639.5709 239.1615 9214.1261 2900 297.12578 -4949.9958 1657.7582 136.2123 10727.69 3000 298.19234 -4984.9797 1618.0356 73.812582 9576.9074 3100 301.54182 -4999.9775 1588.997 68.424766 9225.9502 3200 294.07259 -4962.8351 1646.3012 76.686125 11080.923 3300 303.55697 -4900.0696 1721.4077 323.99573 8433.7992 3400 297.80636 -5036.3758 1735.0734 135.00054 11440.101 3500 303.96121 -4882.4297 1757.4268 382.31908 8497.7685 3600 298.21153 -5006.6599 1759.9584 194.27658 11184.938 3700 300.77921 -4941.495 1688.3988 217.50964 8820.5666 3800 294.33206 -5011.7746 1653.7511 38.190478 10418.208 3900 304.38175 -5004.4071 1719.9139 227.68132 9632.0557 4000 302.44152 -5029.0544 1610.1577 70.889929 9237.6379 4100 298.82638 -4971.4109 1755.8272 232.48883 10814.056 4200 297.77273 -5040.0028 1718.5112 114.42322 8287.605 4300 300.50984 -5082.4128 1742.354 127.43881 11003.298 4400 310.02885 -4971.4191 1749.1209 355.03646 8502.7004 4500 302.62639 -5033.3284 1753.488 212.07956 11150.514 Loop time of 4.39645 on 4 procs for 2000 steps with 3872 atoms Performance: 39.304 ns/day, 0.611 hours/ns, 454.913 timesteps/s 98.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6185 | 3.6709 | 3.7028 | 1.7 | 83.50 Bond | 0.14772 | 0.15338 | 0.1621 | 1.5 | 3.49 Neigh | 0.17739 | 0.17747 | 0.17756 | 0.0 | 4.04 Comm | 0.29637 | 0.33265 | 0.39131 | 6.7 | 7.57 Output | 0.00034028 | 0.0006627 | 0.0016284 | 0.0 | 0.02 Modify | 0.039076 | 0.041988 | 0.043469 | 0.9 | 0.96 Other | | 0.01937 | | | 0.44 Nlocal: 968.000 ave 977 max 956 min Histogram: 1 0 0 1 0 0 0 0 0 2 Nghost: 6322.75 ave 6345 max 6308 min Histogram: 2 0 0 0 0 1 0 0 0 1 Neighs: 192555.0 ave 195249 max 188636 min Histogram: 1 0 0 0 0 1 0 0 1 1 Total # of neighbors = 770221 Ave neighs/atom = 198.92071 Ave special neighs/atom = 3.9669421 Neighbor list builds = 34 Dangerous builds = 0 Total wall time: 0:00:04