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 = 0.000315903 secs read_data CPU = 0.0653752 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 vhalf 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) = 6.433 | 6.433 | 6.433 Mbytes Step Temp E_pair E_mol TotEng Press 0 11.080228 -56.207655 0 -54.971639 37.215541 200 9.8046716 -55.127334 0 -54.033608 329.70647 400 10.174622 -55.09236 0 -53.957366 340.49331 600 9.9812299 -55.073136 0 -53.959714 345.56477 800 10.512874 -55.133382 0 -53.960655 330.4996 1000 9.9587885 -55.118463 0 -54.007545 332.24728 1200 10.236607 -55.126297 0 -53.984388 330.94998 1400 10.134679 -55.123075 0 -53.992537 332.15441 1600 9.8934078 -55.153799 0 -54.050174 323.80795 1800 10.064966 -55.116698 0 -53.993936 333.59644 2000 9.6736107 -55.155825 0 -54.076719 321.5129 2200 10.264537 -55.083943 0 -53.938918 343.02135 2400 9.5640032 -55.044816 0 -53.977937 351.23099 2600 9.6581077 -55.069404 0 -53.992028 344.99996 2800 9.9622575 -55.084151 0 -53.972846 342.6574 3000 9.8724909 -55.110296 0 -54.009005 334.68094 3200 10.032027 -55.123576 0 -54.004488 331.89534 3400 10.221132 -55.128925 0 -53.988742 330.24082 3600 10.085802 -55.129861 0 -54.004774 330.63601 3800 10.098545 -55.099093 0 -53.972585 339.61905 4000 10.000257 -55.117782 0 -54.002238 333.24569 4200 10.20477 -55.135792 0 -53.997435 329.17565 4400 10.545132 -55.096369 0 -53.920044 341.04725 4600 10.376108 -55.127213 0 -53.969743 331.92825 4800 10.247392 -55.163395 0 -54.020283 322.15219 5000 9.7753102 -55.073756 0 -53.983305 343.64146 Loop time of 1.19785 on 4 procs for 5000 steps with 864 atoms Performance: 36064.674 ns/day, 0.001 hours/ns, 4174.152 timesteps/s 88.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36387 | 0.38652 | 0.44086 | 5.1 | 32.27 Bond | 0.00028847 | 0.00030833 | 0.000338 | 0.0 | 0.03 Neigh | 0.033934 | 0.034959 | 0.036917 | 0.6 | 2.92 Comm | 0.39292 | 0.47821 | 0.52198 | 7.3 | 39.92 Output | 0.00050343 | 0.0012343 | 0.0023338 | 1.9 | 0.10 Modify | 0.1605 | 0.17963 | 0.19457 | 2.9 | 15.00 Other | | 0.117 | | | 9.77 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: 0:00:01