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 2 by 2 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 = 0.000556268 secs read_data CPU = 0.003817 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) = 6.808 | 6.808 | 6.808 Mbytes Step Temp E_pair E_mol TotEng Press 0 11.080228 -56.207655 0 -54.971639 37.215541 200 8.4818184 -55.127334 0 -54.181174 324.96159 400 8.5960916 -55.09236 0 -54.133453 334.83136 600 8.1607556 -55.073136 0 -54.162791 339.035 800 8.8350489 -55.133382 0 -54.147819 324.48149 1000 8.5692704 -55.118463 0 -54.162548 327.26328 1200 8.4174147 -55.126297 0 -54.187322 324.4248 1400 8.6362603 -55.123075 0 -54.159688 326.7798 1600 8.222512 -55.153799 0 -54.236565 317.8147 1800 8.324523 -55.116698 0 -54.188085 327.35373 2000 7.9615959 -55.155825 0 -54.267697 315.37215 2200 8.495968 -55.083943 0 -54.136205 336.67775 2400 7.7926986 -55.044816 0 -54.175529 344.87758 2600 8.1551351 -55.069404 0 -54.159687 339.60901 2800 8.2593599 -55.084151 0 -54.162807 336.54935 3000 8.2860869 -55.110296 0 -54.185971 328.99074 3200 8.4074534 -55.123576 0 -54.185712 326.06823 3400 8.6694364 -55.128925 0 -54.161836 324.67512 3600 8.5718984 -55.129861 0 -54.173653 325.20586 3800 8.508102 -55.099093 0 -54.150001 333.91437 4000 8.2966658 -55.117782 0 -54.192276 327.13516 4200 8.7641728 -55.135792 0 -54.158136 324.00844 4400 8.8827909 -55.096369 0 -54.10548 335.08467 4600 8.7666577 -55.127213 0 -54.149279 326.15539 4800 8.6670762 -55.163395 0 -54.19657 316.48383 5000 8.1893094 -55.073756 0 -54.160226 337.95271 Loop time of 0.870594 on 4 procs for 5000 steps with 864 atoms Performance: 49621.267 ns/day, 0.000 hours/ns, 5743.202 timesteps/s 96.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33582 | 0.35125 | 0.3724 | 2.3 | 40.35 Bond | 0.00030267 | 0.00031316 | 0.00033538 | 0.0 | 0.04 Neigh | 0.034246 | 0.03479 | 0.035904 | 0.4 | 4.00 Comm | 0.15068 | 0.17419 | 0.19191 | 3.6 | 20.01 Output | 0.00044776 | 0.00054703 | 0.00083177 | 0.0 | 0.06 Modify | 0.27679 | 0.28079 | 0.28849 | 0.9 | 32.25 Other | | 0.02871 | | | 3.30 Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 888.75 ave 899 max 876 min Histogram: 1 0 1 0 0 0 0 0 0 2 Neighs: 4536 ave 4737 max 4335 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 18144 Ave neighs/atom = 21 Ave special neighs/atom = 0 Neighbor list builds = 178 Dangerous builds = 11 Total wall time: 0:00:00