LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -59.7981 0) to (59.794 59.7981 4.04976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.48569 5.48569 4.04976 Created 873 atoms 873 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.48569 5.48569 4.04976 Created 873 atoms 873 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 = 14 28 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 25 atoms, new total = 1721 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 = 14 28 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) = 5.516 | 5.516 | 5.516 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5681.8311 0 -5681.8311 -518.6137 107 0 -5696.7229 0 -5696.7229 -6124.0718 Loop time of 2.0633 on 1 procs for 107 steps with 1721 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5681.8311309 -5696.72286321 -5696.72286321 Force two-norm initial, final = 18.7971 0.0180516 Force max component initial, final = 4.41752 0.0036545 Final line search alpha, max atom move = 3.05176e-05 1.11527e-07 Iterations, force evaluations = 107 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0202 | 2.0202 | 2.0202 | 0.0 | 97.91 Neigh | 0.0056882 | 0.0056882 | 0.0056882 | 0.0 | 0.28 Comm | 0.029233 | 0.029233 | 0.029233 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008162 | | | 0.40 Nlocal: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10984 ave 10984 max 10984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249205 ave 249205 max 249205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249205 Ave neighs/atom = 144.802 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 : 107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.516 | 5.516 | 5.516 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107 0 -5696.7229 0 -5696.7229 -6124.0718 28960.423 133 0 -5697.0841 0 -5697.0841 -865.33723 28757.207 Loop time of 0.721813 on 1 procs for 26 steps with 1721 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5696.72286321 -5697.08408668 -5697.08408668 Force two-norm initial, final = 144.349 0.360967 Force max component initial, final = 102.828 0.347394 Final line search alpha, max atom move = 5.64553e-08 1.96122e-08 Iterations, force evaluations = 26 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68991 | 0.68991 | 0.68991 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030031 | 0.0030031 | 0.0030031 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0289 | | | 4.00 Nlocal: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10969 ave 10969 max 10969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249919 ave 249919 max 249919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249919 Ave neighs/atom = 145.217 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 = 14 28 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) = 5.654 | 5.654 | 5.654 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5697.0841 0 -5697.0841 -865.33723 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1721 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: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10989 ave 10989 max 10989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250769 ave 250769 max 250769 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 = 250769 Ave neighs/atom = 145.711 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) = 5.654 | 5.654 | 5.654 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5697.0841 59.665367 119.59618 4.0300188 -865.33723 -3.1151688 -2612.1568 19.26029 -5697.0841 2.5729688 971.8392 Loop time of 0 on 1 procs for 0 steps with 1721 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: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10989 ave 10989 max 10989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250769 ave 250769 max 250769 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296318 ave 296318 max 296318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296318 Ave neighs/atom = 172.178 Neighbor list builds = 0 Dangerous builds = 0 -5697.08408667851 1721 2.57296882105519 This indicates that LAMMPS ran successfully Total wall time: 0:00:02