LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05018 4.05018 4.05018 Created orthogonal box = (0 -62.8798 0) to (62.8757 62.8798 4.05018) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.95701 4.95701 4.05018 Created 966 atoms 966 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.95701 4.95701 4.05018 Created 966 atoms 966 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 = 15 30 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 28 atoms, new total = 1904 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 = 15 30 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) = 5.552 | 5.552 | 5.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6792.5903 0 -6792.5903 -2016.4897 269 0 -6805.2813 0 -6805.2813 -3817.3487 Loop time of 4.50185 on 1 procs for 269 steps with 1904 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6792.59027095 -6805.28129365 -6805.28129365 Force two-norm initial, final = 10.3562 0.00978721 Force max component initial, final = 2.08912 0.00215232 Final line search alpha, max atom move = 0.00012207 2.62735e-07 Iterations, force evaluations = 269 553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.402 | 4.402 | 4.402 | 0.0 | 97.78 Neigh | 0.026643 | 0.026643 | 0.026643 | 0.0 | 0.59 Comm | 0.043258 | 0.043258 | 0.043258 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0299 | | | 0.66 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11746 ave 11746 max 11746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223715 ave 223715 max 223715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223715 Ave neighs/atom = 117.497 Neighbor list builds = 2 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 : 269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.552 | 5.552 | 5.552 Mbytes Step Temp E_pair E_mol TotEng Press Volume 269 0 -6805.2813 0 -6805.2813 -3817.3487 32025.668 274 0 -6805.4626 0 -6805.4626 -591.48321 31890.324 Loop time of 0.362163 on 1 procs for 5 steps with 1904 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6805.28129365 -6805.46255651 -6805.46255651 Force two-norm initial, final = 102.655 0.191829 Force max component initial, final = 84.2784 0.147621 Final line search alpha, max atom move = 2.06729e-07 3.05176e-08 Iterations, force evaluations = 5 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34177 | 0.34177 | 0.34177 | 0.0 | 94.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016966 | 0.0016966 | 0.0016966 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0187 | | | 5.16 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11751 ave 11751 max 11751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223782 ave 223782 max 223782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223782 Ave neighs/atom = 117.533 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 = 15 30 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) = 5.69 | 5.69 | 5.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6805.4626 0 -6805.4626 -591.48321 Loop time of 0 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11751 ave 11751 max 11751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223824 ave 223824 max 223824 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 = 223824 Ave neighs/atom = 117.555 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) = 5.69 | 5.69 | 5.69 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6805.4626 62.832785 125.75953 4.0358195 -591.48321 4.4850009 -1786.3248 7.3902203 -6805.4626 2.4927056 1071.5786 Loop time of 0 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11751 ave 11751 max 11751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223824 ave 223824 max 223824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265744 ave 265744 max 265744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265744 Ave neighs/atom = 139.571 Neighbor list builds = 0 Dangerous builds = 0 -6805.46255650673 1904 2.49270555182413 This indicates that LAMMPS ran successfully Total wall time: 0:00:05