LAMMPS (24 Dec 2020) using 1 OpenMP thread(s) per MPI task units metal boundary p p p read_data vacancy.data Reading data file ... orthogonal box = (0.0000000 0.0000000 0.0000000) to (8.0711250 8.0711250 8.0711250) 1 by 1 by 1 MPI processor grid reading atoms ... 31 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 1000 12345 fix 1 all nvt temp 900 900 200 fix 5 all momentum 1 linear 1 1 1 thermo 100 thermo_style custom step ke etotal 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 = 2 2 2 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) = 4.241 | 4.241 | 4.241 Mbytes Step KinEng TotEng Temp 0 3.8778043 3.8778043 1000 100 2.9986261 2.9986261 773.27936 200 3.6860313 3.6860313 950.54598 300 3.8133153 3.8133153 983.3697 400 3.7330285 3.7330285 962.6655 500 3.5875467 3.5875467 925.14897 600 3.533152 3.533152 911.12178 700 2.6509457 2.6509457 683.62028 800 3.376349 3.376349 870.68576 900 3.9036736 3.9036736 1006.6711 1000 3.0884833 3.0884833 796.45156 Loop time of 2.92678 on 1 procs for 1000 steps with 31 atoms Performance: 14.760 ns/day, 1.626 hours/ns, 341.673 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9144 | 2.9144 | 2.9144 | 0.0 | 99.58 Neigh | 0.0068263 | 0.0068263 | 0.0068263 | 0.0 | 0.23 Comm | 0.0029868 | 0.0029868 | 0.0029868 | 0.0 | 0.10 Output | 0.00050202 | 0.00050202 | 0.00050202 | 0.0 | 0.02 Modify | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 0.05 Other | | 0.0007672 | | | 0.03 Nlocal: 31.0000 ave 31 max 31 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 869.000 ave 869 max 869 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: 4360.00 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 140.64516 Neighbor list builds = 53 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:02