LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -57.9878 0) to (57.9838 57.9878 4.04976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.37411 5.37411 4.04976 Created 821 atoms 821 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.37411 5.37411 4.04976 Created 821 atoms 821 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 27 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 22 atoms, new total = 1620 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 27 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) = 5.493 | 5.493 | 5.493 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5347.5871 0 -5347.5871 83.102121 95 0 -5361.5593 0 -5361.5593 -5050.8406 Loop time of 1.06371 on 1 procs for 95 steps with 1620 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5347.58707012 -5361.55930278 -5361.55930278 Force two-norm initial, final = 18.8474 0.0241847 Force max component initial, final = 4.03009 0.00746215 Final line search alpha, max atom move = 1.52588e-05 1.13863e-07 Iterations, force evaluations = 95 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0415 | 1.0415 | 1.0415 | 0.0 | 97.92 Neigh | 0.0087638 | 0.0087638 | 0.0087638 | 0.0 | 0.82 Comm | 0.0072815 | 0.0072815 | 0.0072815 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00612 | | | 0.58 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10455 ave 10455 max 10455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235390 ave 235390 max 235390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235390 Ave neighs/atom = 145.302 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 : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.494 | 5.494 | 5.494 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -5361.5593 0 -5361.5593 -5050.8406 27233.483 120 0 -5361.811 0 -5361.811 -545.25199 27070.022 Loop time of 0.416442 on 1 procs for 25 steps with 1620 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5361.55930278 -5361.81104582 -5361.81104582 Force two-norm initial, final = 116.703 0.0353955 Force max component initial, final = 83.3967 0.006969 Final line search alpha, max atom move = 6.40739e-06 4.4653e-08 Iterations, force evaluations = 25 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40258 | 0.40258 | 0.40258 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025566 | 0.0025566 | 0.0025566 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0113 | | | 2.71 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10485 ave 10485 max 10485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236160 ave 236160 max 236160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236160 Ave neighs/atom = 145.778 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 27 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) = 5.632 | 5.632 | 5.632 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5361.811 0 -5361.811 -545.25199 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10485 ave 10485 max 10485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236727 ave 236727 max 236727 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 = 236727 Ave neighs/atom = 146.128 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) = 5.632 | 5.632 | 5.632 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5361.811 57.845992 115.97568 4.0350453 -545.25199 -0.31372217 -1635.0313 -0.41097053 -5361.811 2.5524863 1016.5526 Loop time of 0 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10485 ave 10485 max 10485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236727 ave 236727 max 236727 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279684 ave 279684 max 279684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279684 Ave neighs/atom = 172.644 Neighbor list builds = 0 Dangerous builds = 0 -5361.81104582388 1620 2.55248629729411 This indicates that LAMMPS ran successfully Total wall time: 0:00:01