LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # test Vashishta potential for quartz units metal boundary p p p variable ntable index 100000 atom_style atomic read_data data.quartz triclinic box = (0 0 0) to (4.9134 4.25513 5.4052) with tilt (-2.4567 0 0) 1 by 1 by 1 MPI processor grid reading atoms ... 9 atoms replicate 4 4 4 triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0) 1 by 1 by 1 MPI processor grid 576 atoms Time spent = 0.000264406 secs velocity all create 2000.0 277387 mom yes displace_atoms all move 0.05 0.9 0.4 units box pair_style vashishta/table ${ntable} 0.2 pair_style vashishta/table 100000 0.2 pair_coeff * * SiO.1990.vashishta Si O Reading potential file SiO.1990.vashishta with DATE: 2015-10-14 neighbor 0.3 bin neigh_modify delay 10 fix 1 all nve thermo 10 timestep 0.001 #dump 1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz #dump_modify 1 element Si O 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 = 10.3 ghost atom cutoff = 10.3 binsize = 5.15, bins = 6 4 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair vashishta/table, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.78 | 9.78 | 9.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 2000 -5280.8748 0 -5132.2257 -20501.94 10 895.65274 -5198.4018 0 -5131.8328 419.5556 20 932.93469 -5201.1567 0 -5131.8167 -21407.92 30 936.0957 -5201.3996 0 -5131.8246 -32531.15 40 930.05185 -5201.0072 0 -5131.8815 -46445.195 50 904.6467 -5199.0618 0 -5131.8243 -31402.296 60 1005.5353 -5206.5723 0 -5131.8363 -29790.426 70 941.02343 -5201.7642 0 -5131.8231 -23046.844 80 1020.1046 -5207.6761 0 -5131.8572 -13488.691 90 912.75537 -5199.6508 0 -5131.8106 2715.7189 100 998.97595 -5206.1006 0 -5131.8521 6024.5628 Loop time of 0.613275 on 1 procs for 100 steps with 576 atoms Performance: 14.088 ns/day, 1.704 hours/ns, 163.059 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52478 | 0.52478 | 0.52478 | 0.0 | 85.57 Neigh | 0.081344 | 0.081344 | 0.081344 | 0.0 | 13.26 Comm | 0.0052247 | 0.0052247 | 0.0052247 | 0.0 | 0.85 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.05 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.14 Other | | 0.0007463 | | | 0.12 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4926 ave 4926 max 4926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210470 ave 210470 max 210470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210470 Ave neighs/atom = 365.399 Neighbor list builds = 10 Dangerous builds = 10 Total wall time: 0:00:00