LAMMPS (4 May 2017) using 1 OpenMP thread(s) per MPI task # Test of MEAM potential for SiC system units metal boundary p p p atom_style atomic read_data data.SiC orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232) 1 by 2 by 2 MPI processor grid reading atoms ... 128 atoms pair_style edip/multi pair_coeff * * SiC.edip Si C Reading potential file SiC.edip with DATE: 2017-05-16 mass 1 28.085 mass 2 12.001 neighbor 1.0 bin neigh_modify delay 1 fix 1 all nve thermo 10 timestep 0.001 #dump 1 all atom 50 dump.meam #dump 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 #dump_modify 2 pad 3 element Si C #dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 #dump_modify 3 pad 3 element Si C run 100 Neighbor list info ... update every 1 steps, delay 1 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 3.94159 ghost atom cutoff = 3.94159 binsize = 1.97079, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair edip/multi, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 2.686 | 2.686 | 2.686 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -563.61621 0 -563.61621 -726147.34 10 4224.3601 -633.24829 0 -563.90103 -312355.55 20 4528.5661 -638.15183 0 -563.81071 -20091.291 30 4817.3654 -642.92111 0 -563.83905 106625.5 40 4619.4324 -639.6884 0 -563.85562 107180.42 50 4783.0025 -642.26961 0 -563.75166 75134.335 60 4525.145 -638.06177 0 -563.77681 71591.713 70 4685.2578 -640.72377 0 -563.8104 63956.042 80 4621.8393 -639.75912 0 -563.88682 18177.383 90 4834.7702 -643.34582 0 -563.97805 15282.823 100 4424.0589 -636.60208 0 -563.97656 47963.501 Loop time of 0.020755 on 4 procs for 100 steps with 128 atoms Performance: 416.285 ns/day, 0.058 hours/ns, 4818.118 timesteps/s 99.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011816 | 0.013825 | 0.016871 | 1.6 | 66.61 Neigh | 0.00061321 | 0.00066817 | 0.00074816 | 0.0 | 3.22 Comm | 0.0023363 | 0.0054012 | 0.0075014 | 2.7 | 26.02 Output | 0.00020909 | 0.00022268 | 0.00025558 | 0.0 | 1.07 Modify | 8.3208e-05 | 9.346e-05 | 0.00010395 | 0.0 | 0.45 Other | | 0.0005446 | | | 2.62 Nlocal: 32 ave 36 max 25 min Histogram: 1 0 0 0 0 0 0 1 1 1 Nghost: 262.75 ave 273 max 255 min Histogram: 2 0 0 0 0 0 0 1 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 594 ave 687 max 453 min Histogram: 1 0 0 0 0 0 1 1 0 1 Total # of neighbors = 2376 Ave neighs/atom = 18.5625 Neighbor list builds = 11 Dangerous builds = 0 Total wall time: 0:00:00