LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -49.2744 0) to (24.6352 49.2744 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.66071 4.66071 4.05 Created 298 atoms 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.66071 4.66071 4.05 Created 298 atoms 298 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 6 24 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Deleted 10 atoms, new total = 586 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.466 | 4.466 | 4.466 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1953.9115 0 -1953.9115 262.34626 196 0 -1962.3995 0 -1962.3995 -4028.3097 Loop time of 0.58895 on 1 procs for 196 steps with 586 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1953.91149799 -1962.39950271 -1962.39950271 Force two-norm initial, final = 11.1973 5.83289e-06 Force max component initial, final = 3.64264 1.19107e-06 Final line search alpha, max atom move = 1 1.19107e-06 Iterations, force evaluations = 196 389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57513 | 0.57513 | 0.57513 | 0.0 | 97.65 Neigh | 0.0024149 | 0.0024149 | 0.0024149 | 0.0 | 0.41 Comm | 0.0065463 | 0.0065463 | 0.0065463 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004859 | | | 0.83 Nlocal: 586 ave 586 max 586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5144 ave 5144 max 5144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70030 ave 70030 max 70030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70030 Ave neighs/atom = 119.505 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.466 | 4.466 | 4.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 196 0 -1962.3995 0 -1962.3995 -4028.3097 9832.4665 1196 0 -1962.4425 0 -1962.4425 -1087.7586 9795.7924 Loop time of 3.143 on 1 procs for 1000 steps with 586 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1962.39950271 -1962.44251252 -1962.44251252 Force two-norm initial, final = 28.9823 0.00148387 Force max component initial, final = 24.2349 0.00110658 Final line search alpha, max atom move = 0.474564 0.00052514 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9793 | 2.9793 | 2.9793 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030857 | 0.030857 | 0.030857 | 0.0 | 0.98 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1328 | | | 4.23 Nlocal: 586 ave 586 max 586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5139 ave 5139 max 5139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70047 ave 70047 max 70047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70047 Ave neighs/atom = 119.534 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 6 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.604 | 4.604 | 4.604 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1962.4425 0 -1962.4425 -1087.7586 Loop time of 9.53674e-07 on 1 procs for 0 steps with 586 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 586 ave 586 max 586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5144 ave 5144 max 5144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70047 ave 70047 max 70047 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70047 Ave neighs/atom = 119.534 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.604 | 4.604 | 4.604 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1962.4425 24.621533 98.548853 4.0371316 -1087.7586 0.18088851 -3263.4093 -0.047394558 -1962.4425 2.5170469 379.64659 Loop time of 9.53674e-07 on 1 procs for 0 steps with 586 atoms 0.0% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 586 ave 586 max 586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5144 ave 5144 max 5144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70047 ave 70047 max 70047 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81664 ave 81664 max 81664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81664 Ave neighs/atom = 139.358 Neighbor list builds = 0 Dangerous builds = 0 -1962.44251251704 586 2.51704686926112 This indicates that LAMMPS ran successfully Total wall time: 0:00:03