LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -71.5722 0) to (71.5681 71.5722 4.04527) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71631 5.71631 4.04527 Created 1254 atoms 1254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71631 5.71631 4.04527 Created 1254 atoms 1254 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 16 31 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 = 2476 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 16 31 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) = 10.34 | 10.34 | 10.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8406.5561 0 -8406.5561 -1184.6287 494 0 -8431.2764 0 -8431.2764 -5921.8389 Loop time of 10.428 on 1 procs for 494 steps with 2476 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8406.55605457 -8431.27639506 -8431.27639506 Force two-norm initial, final = 18.9593 6.94411e-11 Force max component initial, final = 3.3702 8.88956e-12 Final line search alpha, max atom move = 1 8.88956e-12 Iterations, force evaluations = 494 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.289 | 10.289 | 10.289 | 0.0 | 98.67 Neigh | 0.011868 | 0.011868 | 0.011868 | 0.0 | 0.11 Comm | 0.078846 | 0.078846 | 0.078846 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04831 | | | 0.46 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18522 ave 18522 max 18522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 444311 ave 444311 max 444311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444311 Ave neighs/atom = 179.447 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 : 494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.34 | 10.34 | 10.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 494 0 -8431.2764 0 -8431.2764 -5921.8389 41442.084 1494 0 -8431.5843 0 -8431.5843 -2040.3999 41238.55 Loop time of 21.7839 on 1 procs for 1000 steps with 2476 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 = -8431.27639506 -8431.58434067 -8431.58434067 Force two-norm initial, final = 161.806 0.00467493 Force max component initial, final = 131.922 0.00392234 Final line search alpha, max atom move = 0.772255 0.00302905 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.089 | 21.089 | 21.089 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13695 | 0.13695 | 0.13695 | 0.0 | 0.63 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5575 | | | 2.56 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18561 ave 18561 max 18561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 444315 ave 444315 max 444315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444315 Ave neighs/atom = 179.449 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 16 31 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) = 9.848 | 9.848 | 9.848 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8431.5843 0 -8431.5843 -2040.3999 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18624 ave 18624 max 18624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 449267 ave 449267 max 449267 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 = 449267 Ave neighs/atom = 181.449 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) = 9.848 | 9.848 | 9.848 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -8431.5843 71.493376 143.14437 4.0296127 -2040.3999 -0.036918476 -6121.011 -0.15179858 -8431.5843 2.5718944 253.91874 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18624 ave 18624 max 18624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 449267 ave 449267 max 449267 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526228 ave 526228 max 526228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526228 Ave neighs/atom = 212.532 Neighbor list builds = 0 Dangerous builds = 0 -8431.58434067316 2476 2.57189436672924 This indicates that LAMMPS ran successfully Total wall time: 0:00:32