LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05018 4.05018 4.05018 Created orthogonal box = (0 -77.3826 0) to (77.3786 77.3826 4.05018) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7239 5.7239 4.05018 Created 1462 atoms 1462 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7239 5.7239 4.05018 Created 1462 atoms 1462 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 19 37 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 32 atoms, new total = 2892 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 19 37 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) = 9.988 | 9.988 | 9.988 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10320.06 0 -10320.06 -1319.8811 142 0 -10347.461 0 -10347.461 -4775.3877 Loop time of 2.7699 on 1 procs for 142 steps with 2892 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10320.0600299 -10347.4610107 -10347.4610107 Force two-norm initial, final = 15.2086 0.00828185 Force max component initial, final = 2.56089 0.00147176 Final line search alpha, max atom move = 0.00012207 1.79658e-07 Iterations, force evaluations = 142 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6584 | 2.6584 | 2.6584 | 0.0 | 95.98 Neigh | 0.053816 | 0.053816 | 0.053816 | 0.0 | 1.94 Comm | 0.041234 | 0.041234 | 0.041234 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01642 | | | 0.59 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16573 ave 16573 max 16573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340206 ave 340206 max 340206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340206 Ave neighs/atom = 117.637 Neighbor list builds = 4 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 : 142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.989 | 9.989 | 9.989 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142 0 -10347.461 0 -10347.461 -4775.3877 48503.02 152 0 -10347.801 0 -10347.801 -1054.5407 48265.23 Loop time of 0.451964 on 1 procs for 10 steps with 2892 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10347.4610107 -10347.8012407 -10347.8012407 Force two-norm initial, final = 179.381 0.0743194 Force max component initial, final = 135.714 0.028647 Final line search alpha, max atom move = 1.98048e-06 5.67348e-08 Iterations, force evaluations = 10 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43522 | 0.43522 | 0.43522 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029531 | 0.0029531 | 0.0029531 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01379 | | | 3.05 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16598 ave 16598 max 16598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340212 ave 340212 max 340212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340212 Ave neighs/atom = 117.639 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 19 37 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) = 9.501 | 9.501 | 9.501 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10347.801 0 -10347.801 -1054.5407 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16598 ave 16598 max 16598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340277 ave 340277 max 340277 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 = 340277 Ave neighs/atom = 117.661 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) = 9.501 | 9.501 | 9.501 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -10347.801 77.250611 154.76529 4.0370015 -1054.5407 0.81841348 -3165.3885 0.94785143 -10347.801 2.5982011 188.4531 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2892 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 | | 1.192e-06 | | |100.00 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16598 ave 16598 max 16598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340277 ave 340277 max 340277 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405124 ave 405124 max 405124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405124 Ave neighs/atom = 140.084 Neighbor list builds = 0 Dangerous builds = 0 -10347.8012406863 2892 2.59820110990522 This indicates that LAMMPS ran successfully Total wall time: 0:00:03