LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -68.9251 0) to (34.4605 68.9251 4.0333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.19269 5.19269 4.0333 Created 586 atoms 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.19269 5.19269 4.0333 Created 586 atoms 586 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 33 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 18 atoms, new total = 1154 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 33 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) = 5.006 | 5.006 | 5.006 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3872.0948 0 -3872.0948 -1412.4618 266 0 -3878.5699 0 -3878.5699 -5109.7701 Loop time of 2.09265 on 1 procs for 266 steps with 1154 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 = -3872.09478623 -3878.5699063 -3878.5699063 Force two-norm initial, final = 10.9467 7.79152e-06 Force max component initial, final = 3.17706 1.56029e-06 Final line search alpha, max atom move = 1 1.56029e-06 Iterations, force evaluations = 266 529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0572 | 2.0572 | 2.0572 | 0.0 | 98.31 Neigh | 0.004555 | 0.004555 | 0.004555 | 0.0 | 0.22 Comm | 0.017754 | 0.017754 | 0.017754 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01313 | | | 0.63 Nlocal: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8618 ave 8618 max 8618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138687 ave 138687 max 138687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138687 Ave neighs/atom = 120.179 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 : 266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.009 | 5.009 | 5.009 Mbytes Step Temp E_pair E_mol TotEng Press Volume 266 0 -3878.5699 0 -3878.5699 -5109.7701 19159.777 1266 0 -3878.7194 0 -3878.7194 -954.73126 19058.829 Loop time of 8.39647 on 1 procs for 1000 steps with 1154 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3878.5699063 -3878.71936343 -3878.71936343 Force two-norm initial, final = 79.2008 0.00297246 Force max component initial, final = 57.8978 0.00197986 Final line search alpha, max atom move = 0.657554 0.00130186 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0558 | 8.0558 | 8.0558 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06288 | 0.06288 | 0.06288 | 0.0 | 0.75 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2778 | | | 3.31 Nlocal: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8870 ave 8870 max 8870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138199 ave 138199 max 138199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138199 Ave neighs/atom = 119.756 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 33 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) = 5.147 | 5.147 | 5.147 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3878.7194 0 -3878.7194 -954.73126 Loop time of 0 on 1 procs for 0 steps with 1154 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 | | 0 | | | 0.00 Nlocal: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8897 ave 8897 max 8897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139181 ave 139181 max 139181 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 = 139181 Ave neighs/atom = 120.607 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) = 5.147 | 5.147 | 5.147 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3878.7194 34.380553 137.85025 4.0213861 -954.73126 0.16604979 -2864.3968 0.036951634 -3878.7194 2.5621559 612.88505 Loop time of 0 on 1 procs for 0 steps with 1154 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 | | 0 | | | 0.00 Nlocal: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8897 ave 8897 max 8897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139181 ave 139181 max 139181 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163672 ave 163672 max 163672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163672 Ave neighs/atom = 141.83 Neighbor list builds = 0 Dangerous builds = 0 -3878.71936343375 1154 2.56215585610071 This indicates that LAMMPS ran successfully Total wall time: 0:00:10