LAMMPS (19 Sep 2019) using 1 OpenMP thread(s) per MPI task # GJF-2GJ thermostat units metal atom_style full boundary p p p read_data argon.lmp orthogonal box = (0 0 0) to (32.146 32.146 32.146) 1 by 1 by 1 MPI processor grid reading atoms ... 864 atoms 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000150019 secs read_data CPU = 0.001946 secs include ff-argon.lmp ############################# #Atoms types - mass - charge# ############################# #@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# variable Ar equal 1 ############# #Atom Masses# ############# mass ${Ar} 39.903 mass 1 39.903 ########################### #Pair Potentials - Tersoff# ########################### pair_style lj/cubic pair_coeff * * 0.0102701 3.42 velocity all create 10 2357 mom yes dist gaussian neighbor 1 bin timestep 0.1 fix lang all langevin 10 10 1 26488 gjf vfull fix nve all nve thermo 200 run 5000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.94072 ghost atom cutoff = 6.94072 binsize = 3.47036, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cubic, 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) = 6.875 | 6.875 | 6.875 Mbytes Step Temp E_pair E_mol TotEng Press 0 11.080223 -56.207655 0 -54.97164 37.215524 200 8.2588471 -55.073602 0 -54.152316 339.80416 400 8.1427292 -55.072244 0 -54.16391 338.91883 600 8.7595618 -55.066739 0 -54.089596 344.25426 800 8.550633 -55.148315 0 -54.194479 318.9385 1000 8.5394337 -55.125709 0 -54.173122 326.59471 1200 8.565973 -55.114892 0 -54.159345 328.5193 1400 8.2092914 -55.109233 0 -54.193475 329.56161 1600 8.209495 -55.138161 0 -54.22238 321.39971 1800 8.4039924 -55.13355 0 -54.196072 322.64214 2000 8.4548937 -55.062994 0 -54.119838 343.29888 2200 8.3775139 -55.13364 0 -54.199116 323.63744 2400 8.537332 -55.163702 0 -54.21135 315.62864 2600 8.672488 -55.112054 0 -54.144625 330.1106 2800 8.3000218 -55.147275 0 -54.221396 318.73112 3000 8.3552421 -55.135164 0 -54.203124 323.53075 3200 8.4126798 -55.135753 0 -54.197306 321.48817 3400 8.4986413 -55.135408 0 -54.187372 323.42951 3600 8.38431 -55.103932 0 -54.16865 330.68929 3800 8.8262454 -55.103648 0 -54.119067 332.97779 4000 7.9658136 -55.120402 0 -54.231803 324.9595 4200 8.2265544 -55.129011 0 -54.211327 323.87069 4400 8.1253738 -55.153089 0 -54.246691 316.304 4600 8.2010823 -55.124053 0 -54.20921 325.98402 4800 8.5512149 -55.075877 0 -54.121976 338.30137 5000 8.4737659 -55.158604 0 -54.213343 316.22418 Loop time of 2.73236 on 1 procs for 5000 steps with 864 atoms Performance: 15810.507 ns/day, 0.002 hours/ns, 1829.920 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4262 | 1.4262 | 1.4262 | 0.0 | 52.20 Bond | 0.00042836 | 0.00042836 | 0.00042836 | 0.0 | 0.02 Neigh | 0.12819 | 0.12819 | 0.12819 | 0.0 | 4.69 Comm | 0.058611 | 0.058611 | 0.058611 | 0.0 | 2.15 Output | 0.00047283 | 0.00047283 | 0.00047283 | 0.0 | 0.02 Modify | 1.0924 | 1.0924 | 1.0924 | 0.0 | 39.98 Other | | 0.02605 | | | 0.95 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1593 ave 1593 max 1593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18143 ave 18143 max 18143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18143 Ave neighs/atom = 20.9988 Ave special neighs/atom = 0 Neighbor list builds = 158 Dangerous builds = 5 Total wall time: 0:00:02