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) 2 by 1 by 2 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) 2 by 1 by 2 MPI processor grid 576 atoms Time spent = 0.000568867 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) = 8.954 | 8.954 | 8.954 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 0.245452 on 4 procs for 100 steps with 576 atoms Performance: 35.200 ns/day, 0.682 hours/ns, 407.412 timesteps/s 96.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18883 | 0.19598 | 0.21164 | 2.1 | 79.85 Neigh | 0.01932 | 0.019972 | 0.020683 | 0.4 | 8.14 Comm | 0.011552 | 0.028067 | 0.03599 | 5.9 | 11.43 Output | 0.00027466 | 0.0005008 | 0.00109 | 0.0 | 0.20 Modify | 0.00035977 | 0.00036436 | 0.00037313 | 0.0 | 0.15 Other | | 0.0005662 | | | 0.23 Nlocal: 144 ave 146 max 143 min Histogram: 2 0 0 1 0 0 0 0 0 1 Nghost: 3031 ave 3032 max 3030 min Histogram: 1 0 0 0 0 2 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 52617.5 ave 53258 max 52208 min Histogram: 2 0 0 0 1 0 0 0 0 1 Total # of neighbors = 210470 Ave neighs/atom = 365.399 Neighbor list builds = 10 Dangerous builds = 10 Total wall time: 0:00:00