LAMMPS (24 Dec 2020) using 1 OpenMP thread(s) per MPI task processors * * 1 units metal boundary p p f read_data adatom.data Reading data file ... orthogonal box = (0.0000000 0.0000000 0.0000000) to (17.121441 14.827603 39.319732) 2 by 2 by 1 MPI processor grid reading atoms ... 181 atoms read_data CPU = 0.001 seconds pair_style agni pair_coeff * * Al_jpc.agni Al Reading agni potential file Al_jpc.agni with DATE: 2017-02-24 WARNING: Ignoring unknown tag 'Rs' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440) WARNING: Ignoring unknown tag 'neighbors' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440) WARNING: Ignoring unknown tag 'lambda' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440) neighbor 0.3 bin neigh_modify delay 2 check yes timestep 0.0005 velocity all create 500 12345 fix 1 all nvt temp 250 250 0.2 fix 5 all momentum 1 linear 1 1 1 thermo 100 thermo_style custom step ke temp # dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz run 1000 Neighbor list info ... update every 1 steps, delay 2 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.3 ghost atom cutoff = 8.3 binsize = 4.15, bins = 5 4 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair agni, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.063 | 3.063 | 3.063 Mbytes Step KinEng Temp 0 11.633413 500 100 4.6059939 197.964 200 7.3700154 316.76067 300 6.0443914 259.78582 400 6.1631193 264.8887 500 6.2647281 269.25581 600 5.273254 226.6426 700 5.6514484 242.89726 800 6.5572409 281.82791 900 6.0576737 260.35668 1000 6.5622233 282.04205 Loop time of 4.67437 on 4 procs for 1000 steps with 181 atoms Performance: 9.242 ns/day, 2.597 hours/ns, 213.933 timesteps/s 98.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0668 | 4.2058 | 4.4078 | 7.1 | 89.98 Neigh | 0.0033048 | 0.0033794 | 0.0034381 | 0.1 | 0.07 Comm | 0.2547 | 0.45656 | 0.59576 | 21.5 | 9.77 Output | 9.8817e-05 | 0.00035464 | 0.001121 | 0.0 | 0.01 Modify | 0.0059429 | 0.0060754 | 0.0061966 | 0.2 | 0.13 Other | | 0.002172 | | | 0.05 Nlocal: 45.2500 ave 52 max 40 min Histogram: 1 0 0 1 1 0 0 0 0 1 Nghost: 376.500 ave 382 max 366 min Histogram: 1 0 0 0 0 0 0 0 2 1 Neighs: 0.00000 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 4871.00 ave 5578 max 4374 min Histogram: 1 0 1 1 0 0 0 0 0 1 Total # of neighbors = 19484 Ave neighs/atom = 107.64641 Neighbor list builds = 33 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:04