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 WARNING: Restart file used different # of processors: 4 vs. 1 (src/read_restart.cpp:697) restoring atom style template from restart orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) 1 by 1 by 1 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 = 0.002 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) = 6.879 | 6.879 | 6.879 Mbytes Step Temp E_pair E_mol TotEng Press 2500 297.79426 -4928.7403 1686.5107 193.93377 11481.089 2600 303.69861 -4872.1658 1620.5986 252.72467 8824.1501 2700 304.64827 -4885.5903 1747.1956 376.85504 11560.748 2800 298.79617 -4851.2752 1644.5913 241.04014 9198.1133 2900 302.323 -4949.4247 1661.0637 200.05824 10788.039 3000 302.8192 -4983.7441 1617.1412 127.5418 9606.2027 3100 305.27495 -4999.5335 1589.7081 112.65547 9258.8096 3200 294.9932 -4960.8253 1650.5396 93.556955 11103.25 3300 299.8705 -4896.6757 1711.6029 275.0477 8404.2758 3400 308.43113 -5035.583 1732.7837 256.09989 11520.651 3500 302.54 -4887.2016 1770.4336 374.15506 8359.8351 3600 294.00064 -5011.409 1768.0298 149.01058 11257.53 3700 303.26654 -4942.0636 1690.4493 247.69209 8749.4281 3800 294.7064 -5009.5839 1638.6276 29.577045 10460.396 3900 300.34826 -5011.778 1699.4384 153.29355 9558.3891 4000 298.76709 -5014.8089 1613.1902 45.769836 9254.1067 4100 297.77294 -4978.3228 1736.8967 194.49122 10810.757 4200 302.14768 -5049.4356 1713.0187 149.97929 8258.5093 4300 295.1467 -5094.2287 1757.8215 69.206733 11022.023 4400 305.24677 -4967.1951 1762.3252 317.28577 8423.2256 4500 305.53119 -5047.7285 1775.2795 252.98852 11178.338 Loop time of 15.3536 on 1 procs for 2000 steps with 3872 atoms Performance: 11.255 ns/day, 2.132 hours/ns, 130.263 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.88 | 13.88 | 13.88 | 0.0 | 90.40 Bond | 0.58065 | 0.58065 | 0.58065 | 0.0 | 3.78 Neigh | 0.69518 | 0.69518 | 0.69518 | 0.0 | 4.53 Comm | 0.0826 | 0.0826 | 0.0826 | 0.0 | 0.54 Output | 0.00053438 | 0.00053438 | 0.00053438 | 0.0 | 0.00 Modify | 0.07779 | 0.07779 | 0.07779 | 0.0 | 0.51 Other | | 0.03687 | | | 0.24 Nlocal: 3872.00 ave 3872 max 3872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11670.0 ave 11670 max 11670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770032.0 ave 770032 max 770032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770032 Ave neighs/atom = 198.87190 Ave special neighs/atom = 3.9669421 Neighbor list builds = 35 Dangerous builds = 0 Total wall time: 0:00:15