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) 1 by 1 by 1 MPI processor grid reading atoms ... 181 atoms read_data CPU = 0.002 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) = 3.072 | 3.072 | 3.072 Mbytes Step KinEng Temp 0 11.633413 500 100 4.6059941 197.96401 200 7.3700156 316.76068 300 6.0443915 259.78582 400 6.163119 264.88869 500 6.2647284 269.25582 600 5.2732533 226.64257 700 5.651448 242.89725 800 6.5572404 281.82788 900 6.0576743 260.35671 1000 6.5622234 282.04205 Loop time of 16.4158 on 1 procs for 1000 steps with 181 atoms Performance: 2.632 ns/day, 9.120 hours/ns, 60.917 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.395 | 16.395 | 16.395 | 0.0 | 99.88 Neigh | 0.013275 | 0.013275 | 0.013275 | 0.0 | 0.08 Comm | 0.0023484 | 0.0023484 | 0.0023484 | 0.0 | 0.01 Output | 0.00014842 | 0.00014842 | 0.00014842 | 0.0 | 0.00 Modify | 0.0035522 | 0.0035522 | 0.0035522 | 0.0 | 0.02 Other | | 0.001173 | | | 0.01 Nlocal: 181.000 ave 181 max 181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 563.000 ave 563 max 563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19484.0 ave 19484 max 19484 min Histogram: 1 0 0 0 0 0 0 0 0 0 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: 0:00:16