LAMMPS (5 Feb 2018) Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 1 by 1 MPI processor grid Created 4000 atoms Time spent = 0.00132799 secs Neighbor list info ... update every 20 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : lj Current step : 0 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 3.221 | 3.221 | 3.221 Mbytes Step Temp E_pair E_mol TotEng Press 0 3 -6.7733681 0 -2.2744931 -3.7033504 ### POST_FORCE ### 50 Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info Printed on Mon Feb 12 19:07:51 2018 Compute information: Compute[ 0]: thermo_temp, style = temp, group = all Compute[ 1]: thermo_press, style = pressure, group = all Compute[ 2]: thermo_pe, style = pe, group = all Compute[ 3]: clu, style = cluster/atom, group = all Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info ### END OF STEP ### 50 50 1.6758903 -4.7955425 0 -2.2823355 5.670064 ### POST_FORCE ### 100 Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info Printed on Mon Feb 12 19:07:52 2018 Compute information: Compute[ 0]: thermo_temp, style = temp, group = all Compute[ 1]: thermo_press, style = pressure, group = all Compute[ 2]: thermo_pe, style = pe, group = all Compute[ 3]: clu, style = cluster/atom, group = all Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info ### END OF STEP ### 100 100 1.6458363 -4.7492704 0 -2.2811332 5.8691042 Loop time of 0.25803 on 1 procs for 100 steps with 4000 atoms Performance: 167422.278 tau/day, 387.552 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21507 | 0.21507 | 0.21507 | 0.0 | 83.35 Neigh | 0.02786 | 0.02786 | 0.02786 | 0.0 | 10.80 Comm | 0.0066319 | 0.0066319 | 0.0066319 | 0.0 | 2.57 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.06 Modify | 0.0073028 | 0.0073028 | 0.0073028 | 0.0 | 2.83 Other | | 0.001015 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5569 ave 5569 max 5569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151588 ave 151588 max 151588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151588 Ave neighs/atom = 37.897 Neighbor list builds = 5 Dangerous builds not checked Total wall time: 0:00:00