LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -48.7725 0) to (48.7685 48.7725 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71768 5.71768 4.05 Created 582 atoms 582 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71768 5.71768 4.05 Created 582 atoms 582 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 12 23 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 20 atoms, new total = 1144 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 12 23 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) = 4.986 | 4.986 | 4.986 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3819.7921 0 -3819.7921 -2091.9181 210 0 -3835.8139 0 -3835.8139 -7767.7626 Loop time of 1.29586 on 1 procs for 210 steps with 1144 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 = -3819.79208138 -3835.81389596 -3835.81389596 Force two-norm initial, final = 10.649 3.75407e-06 Force max component initial, final = 2.03968 3.55891e-07 Final line search alpha, max atom move = 1 3.55891e-07 Iterations, force evaluations = 210 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2734 | 1.2734 | 1.2734 | 0.0 | 98.27 Neigh | 0.0061753 | 0.0061753 | 0.0061753 | 0.0 | 0.48 Comm | 0.008394 | 0.008394 | 0.008394 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007909 | | | 0.61 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7991 ave 7991 max 7991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167415 ave 167415 max 167415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167415 Ave neighs/atom = 146.342 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 : 210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step Temp E_pair E_mol TotEng Press Volume 210 0 -3835.8139 0 -3835.8139 -7767.7626 19266.328 1210 0 -3836.1077 0 -3836.1077 -2013.2558 19124.148 Loop time of 6.50977 on 1 procs for 1000 steps with 1144 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3835.81389596 -3836.10771011 -3836.10771011 Force two-norm initial, final = 110.537 0.000939263 Force max component initial, final = 82.6609 0.000831012 Final line search alpha, max atom move = 1 0.000831012 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2861 | 6.2861 | 6.2861 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039845 | 0.039845 | 0.039845 | 0.0 | 0.61 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1838 | | | 2.82 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7991 ave 7991 max 7991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167363 ave 167363 max 167363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167363 Ave neighs/atom = 146.296 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 12 23 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) = 5.124 | 5.124 | 5.124 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3836.1077 0 -3836.1077 -2013.2558 Loop time of 0 on 1 procs for 0 steps with 1144 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: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8001 ave 8001 max 8001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167814 ave 167814 max 167814 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 = 167814 Ave neighs/atom = 146.691 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) = 5.124 | 5.124 | 5.124 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3836.1077 48.62697 97.545002 4.0318083 -2013.2558 -0.069418297 -6039.7019 0.0040456755 -3836.1077 2.5471442 324.67319 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1144 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: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8001 ave 8001 max 8001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167814 ave 167814 max 167814 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197476 ave 197476 max 197476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197476 Ave neighs/atom = 172.619 Neighbor list builds = 0 Dangerous builds = 0 -3836.10771010793 1144 2.54714421416802 This indicates that LAMMPS ran successfully Total wall time: 0:00:07