LAMMPS (5 Oct 2016) # test Vashishta potential for quartz units metal boundary p p p 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 velocity all create 2000.0 277387 mom yes displace_atoms all move 0.05 0.9 0.4 units box pair_style vashishta 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 ... 1 neighbor list requests 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 Memory usage per processor = 2.50221 Mbytes Step Temp E_pair E_mol TotEng Press 0 2000 -5280.875 0 -5132.2259 -20502.321 10 895.65237 -5198.402 0 -5131.833 419.34676 20 932.93463 -5201.1569 0 -5131.8169 -21407.961 30 936.09591 -5201.3998 0 -5131.8248 -32531.168 40 930.05159 -5201.0073 0 -5131.8816 -46445.212 50 904.64676 -5199.062 0 -5131.8245 -31402.385 60 1005.5353 -5206.5725 0 -5131.8365 -29790.442 70 941.02343 -5201.7644 0 -5131.8232 -23046.796 80 1020.1044 -5207.6763 0 -5131.8574 -13488.675 90 912.75535 -5199.651 0 -5131.8108 2715.5897 100 998.97588 -5206.1008 0 -5131.8523 6024.3651 Loop time of 0.592926 on 4 procs for 100 steps with 576 atoms Performance: 14.572 ns/day, 1.647 hours/ns, 168.655 timesteps/s 99.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52105 | 0.52662 | 0.5338 | 0.8 | 88.82 Neigh | 0.017895 | 0.018018 | 0.018194 | 0.1 | 3.04 Comm | 0.039864 | 0.047185 | 0.052807 | 2.6 | 7.96 Output | 0.00022006 | 0.00027043 | 0.00031042 | 0.2 | 0.05 Modify | 0.00026655 | 0.00027591 | 0.00029397 | 0.1 | 0.05 Other | | 0.0005552 | | | 0.09 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