LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05018 4.05018 4.05018 Created orthogonal box = (0 -61.6946 0) to (30.8453 61.6946 4.05018) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.31815 5.31815 4.05018 Created 466 atoms 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.31815 5.31815 4.05018 Created 466 atoms 466 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 = 8 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 16 atoms, new total = 916 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 = 8 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) = 4.947 | 4.947 | 4.947 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3267.7231 0 -3267.7231 -2422.1172 107 0 -3273.5666 0 -3273.5666 -3885.9454 Loop time of 0.659981 on 1 procs for 107 steps with 916 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3267.72313976 -3273.56659492 -3273.56659492 Force two-norm initial, final = 6.75382 0.00602611 Force max component initial, final = 1.73352 0.00137863 Final line search alpha, max atom move = 0.000244141 3.36579e-07 Iterations, force evaluations = 107 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64607 | 0.64607 | 0.64607 | 0.0 | 97.89 Neigh | 0.003458 | 0.003458 | 0.003458 | 0.0 | 0.52 Comm | 0.0060513 | 0.0060513 | 0.0060513 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004406 | | | 0.67 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108947 ave 108947 max 108947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108947 Ave neighs/atom = 118.938 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) = 4.948 | 4.948 | 4.948 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107 0 -3273.5666 0 -3273.5666 -3885.9454 15414.864 111 0 -3273.6568 0 -3273.6568 -384.74325 15344.033 Loop time of 0.13647 on 1 procs for 4 steps with 916 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3273.56659492 -3273.65677737 -3273.65677737 Force two-norm initial, final = 52.653 2.27978 Force max component initial, final = 39.5274 1.99206 Final line search alpha, max atom move = 2.17599e-09 4.33471e-09 Iterations, force evaluations = 4 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1314 | 0.1314 | 0.1314 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004039 | | | 2.96 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7288 ave 7288 max 7288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108986 ave 108986 max 108986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108986 Ave neighs/atom = 118.98 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 = 8 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) = 5.086 | 5.086 | 5.086 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3273.6568 0 -3273.6568 -384.74325 Loop time of 9.53674e-07 on 1 procs for 0 steps with 916 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: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7304 ave 7304 max 7304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109024 ave 109024 max 109024 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 = 109024 Ave neighs/atom = 119.022 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) = 5.086 | 5.086 | 5.086 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3273.6568 30.783118 123.38913 4.0397084 -384.74325 207.58584 -1246.6098 -115.20578 -3273.6568 2.5196542 531.46683 Loop time of 9.53674e-07 on 1 procs for 0 steps with 916 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: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7304 ave 7304 max 7304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109024 ave 109024 max 109024 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127916 ave 127916 max 127916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127916 Ave neighs/atom = 139.646 Neighbor list builds = 0 Dangerous builds = 0 -3273.65677737135 916 2.51965422700784 This indicates that LAMMPS ran successfully Total wall time: 0:00:00