LAMMPS (24 Jul 2017) using 1 OpenMP thread(s) per MPI task # Test of SW potential for Si system units metal boundary p p p atom_style atomic read_data data_sw orthogonal box = (0 0 0) to (5.431 5.431 5.431) 1 by 2 by 2 MPI processor grid reading atoms ... 8 atoms pair_style quip pair_coeff * * sw_example.xml "IP SW" 14 velocity all create 10.0 355311 neighbor 0.3 bin neigh_modify delay 10 fix 1 all nve thermo 10 timestep 0.001 #dump 1 all custom 10 dump.sw id fx fy fz 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 = 4.2258 ghost atom cutoff = 4.2258 binsize = 2.1129, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair quip, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 2.698 | 2.698 | 2.698 Mbytes Step Temp E_pair E_mol TotEng Press 0 10 -34.68 0 -34.670952 32.206289 10 4.5659178 -34.675073 0 -34.670942 46.253731 20 1.606683 -34.672391 0 -34.670937 44.736892 30 6.7007748 -34.677011 0 -34.670948 16.403049 40 5.682757 -34.676087 0 -34.670945 18.696408 50 2.2140716 -34.672942 0 -34.670939 37.592282 60 5.0475382 -34.675512 0 -34.670944 37.331666 70 7.0990979 -34.677369 0 -34.670946 40.533757 80 5.7306189 -34.676128 0 -34.670943 47.748813 90 5.0895648 -34.675549 0 -34.670944 38.092721 100 4.1070919 -34.674659 0 -34.670943 28.737864 Loop time of 0.423803 on 4 procs for 100 steps with 8 atoms Performance: 20.387 ns/day, 1.177 hours/ns, 235.959 timesteps/s 90.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39332 | 0.40011 | 0.40704 | 0.8 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015632 | 0.022605 | 0.029425 | 3.3 | 5.33 Output | 0.00025702 | 0.00028491 | 0.00035429 | 0.0 | 0.07 Modify | 7.3671e-05 | 8.1897e-05 | 8.9884e-05 | 0.0 | 0.02 Other | | 0.0007259 | | | 0.17 Nlocal: 2 ave 2 max 2 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 113 ave 113 max 113 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128 Ave neighs/atom = 16 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00