LAMMPS (19 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.meam 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 meam/c pair_coeff * * library.meam Si C SiC.meam Si C Reading potential file library.meam with DATE: 2012-06-29 Reading potential file SiC.meam with DATE: 2007-06-11 neighbor 0.3 bin neigh_modify delay 10 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 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.3 ghost atom cutoff = 4.3 binsize = 2.15, bins = 6 6 6 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 8.024 | 8.026 | 8.027 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -636.38121 0 -636.38121 -76571.819 10 1807.8862 -666.21959 0 -636.54126 -150571.49 20 1932.4467 -668.2581 0 -636.53498 -120223.52 30 1951.3652 -668.58139 0 -636.54771 -100508.4 40 2172.5974 -672.22715 0 -636.5617 -110753.34 50 2056.9149 -670.33108 0 -636.56468 -105418.07 60 1947.9564 -668.52788 0 -636.55015 -111413.04 70 1994.7712 -669.28849 0 -636.54225 -109645.76 80 2126.0903 -671.43755 0 -636.53557 -97475.832 90 2065.7549 -670.4349 0 -636.52338 -95858.836 100 2051.4553 -670.20799 0 -636.53122 -107068.89 Loop time of 0.037066 on 4 procs for 100 steps with 128 atoms Performance: 233.097 ns/day, 0.103 hours/ns, 2697.887 timesteps/s 97.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029985 | 0.031596 | 0.033021 | 0.8 | 85.24 Neigh | 0.0007906 | 0.00085384 | 0.00088596 | 0.0 | 2.30 Comm | 0.0025654 | 0.0040313 | 0.0057514 | 2.2 | 10.88 Output | 0.00027013 | 0.00029153 | 0.00033426 | 0.0 | 0.79 Modify | 9.5367e-05 | 0.00010639 | 0.00012016 | 0.0 | 0.29 Other | | 0.0001866 | | | 0.50 Nlocal: 32 ave 36 max 30 min Histogram: 1 2 0 0 0 0 0 0 0 1 Nghost: 293.75 ave 305 max 285 min Histogram: 2 0 0 0 0 0 0 1 0 1 Neighs: 381.5 ave 413 max 334 min Histogram: 1 0 0 0 1 0 0 0 0 2 FullNghs: 763 ave 866 max 678 min Histogram: 1 0 1 0 0 1 0 0 0 1 Total # of neighbors = 3052 Ave neighs/atom = 23.8438 Neighbor list builds = 10 Dangerous builds = 10 Total wall time: 0:00:00