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 = 0.000147804 secs read_data CPU = 0.00194898 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) = 6.5 | 6.5 | 6.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 11.080223 -56.207655 0 -54.97164 37.215524 200 9.8808568 -55.073602 0 -53.971378 345.62207 400 9.8712816 -55.072244 0 -53.971088 345.11889 600 10.528988 -55.066739 0 -53.892214 350.60093 800 10.167171 -55.148315 0 -54.014152 324.73679 1000 10.029026 -55.125709 0 -54.006956 331.93766 1200 10.194424 -55.114892 0 -53.977688 334.36032 1400 9.3473846 -55.109233 0 -54.066518 333.64378 1600 9.7774071 -55.138161 0 -54.047477 327.02358 1800 9.9814275 -55.13355 0 -54.020107 328.30017 2000 10.2515 -55.062994 0 -53.919424 349.74304 2200 9.8126922 -55.13364 0 -54.039019 328.78521 2400 10.044314 -55.163702 0 -54.043244 321.03397 2600 10.543316 -55.112054 0 -53.935932 336.82099 2800 9.7874375 -55.147275 0 -54.055472 324.06626 3000 9.7703821 -55.135164 0 -54.045263 328.60665 3200 10.141958 -55.135753 0 -54.004402 327.69084 3400 10.160576 -55.135408 0 -54.00198 329.39063 3600 10.044652 -55.103932 0 -53.983436 336.64469 3800 10.662403 -55.103648 0 -53.914241 339.56382 4000 9.2921047 -55.120402 0 -54.083853 329.71671 4200 9.8744553 -55.129011 0 -54.027501 329.78147 4400 9.4085964 -55.153089 0 -54.103546 320.90673 4600 9.5463801 -55.124053 0 -54.05914 330.80941 4800 10.223884 -55.075877 0 -53.935387 344.30099 5000 9.6243338 -55.158604 0 -54.084996 320.3511 Loop time of 2.29551 on 1 procs for 5000 steps with 864 atoms Performance: 18819.358 ns/day, 0.001 hours/ns, 2178.166 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 | 1.4393 | 1.4393 | 1.4393 | 0.0 | 62.70 Bond | 0.0004441 | 0.0004441 | 0.0004441 | 0.0 | 0.02 Neigh | 0.12136 | 0.12136 | 0.12136 | 0.0 | 5.29 Comm | 0.059342 | 0.059342 | 0.059342 | 0.0 | 2.59 Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.02 Modify | 0.64937 | 0.64937 | 0.64937 | 0.0 | 28.29 Other | | 0.02522 | | | 1.10 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