LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -52.8065 0) to (52.8025 52.8065 4.04976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.34844 4.34844 4.04976 Created 682 atoms 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.34844 4.34844 4.04976 Created 682 atoms 682 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 13 25 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 24 atoms, new total = 1340 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 13 25 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) = 5.032 | 5.032 | 5.032 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4424.3186 0 -4424.3186 -1088.7315 74 0 -4437.048 0 -4437.048 -8208.8167 Loop time of 1.67075 on 1 procs for 74 steps with 1340 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4424.31862725 -4437.04795286 -4437.04795286 Force two-norm initial, final = 13.8673 0.0182269 Force max component initial, final = 3.48209 0.00219635 Final line search alpha, max atom move = 3.05176e-05 6.70274e-08 Iterations, force evaluations = 74 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6295 | 1.6295 | 1.6295 | 0.0 | 97.53 Neigh | 0.0051091 | 0.0051091 | 0.0051091 | 0.0 | 0.31 Comm | 0.02613 | 0.02613 | 0.02613 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01004 | | | 0.60 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9169 ave 9169 max 9169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 193487 ave 193487 max 193487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193487 Ave neighs/atom = 144.393 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 : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.038 | 5.038 | 5.038 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -4437.048 0 -4437.048 -8208.8167 22584.019 96 0 -4437.5283 0 -4437.5283 -1320.4573 22375.394 Loop time of 0.755117 on 1 procs for 22 steps with 1340 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4437.04795286 -4437.52825603 -4437.52825603 Force two-norm initial, final = 144.73 0.454434 Force max component initial, final = 104.219 0.451611 Final line search alpha, max atom move = 3.71518e-08 1.67782e-08 Iterations, force evaluations = 22 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72854 | 0.72854 | 0.72854 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027103 | 0.0027103 | 0.0027103 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02387 | | | 3.16 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9783 ave 9783 max 9783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192964 ave 192964 max 192964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192964 Ave neighs/atom = 144.003 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 13 25 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) = 5.176 | 5.176 | 5.176 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4437.5283 0 -4437.5283 -1320.4573 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9890 ave 9890 max 9890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 194548 ave 194548 max 194548 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 = 194548 Ave neighs/atom = 145.185 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) = 5.176 | 5.176 | 5.176 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4437.5283 52.516011 105.61301 4.0342382 -1320.4573 32.1619 -3994.0872 0.5532054 -4437.5283 2.6062908 214.23236 Loop time of 0 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9890 ave 9890 max 9890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 194548 ave 194548 max 194548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229340 ave 229340 max 229340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229340 Ave neighs/atom = 171.149 Neighbor list builds = 0 Dangerous builds = 0 -4437.52825602787 1340 2.60629082728536 This indicates that LAMMPS ran successfully Total wall time: 0:00:02