LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 Created orthogonal box = (0 -79.6864 0) to (39.8412 79.6864 4.04526) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.33954 5.33954 4.04526 Created 778 atoms 778 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.33954 5.33954 4.04526 Created 778 atoms 778 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 38 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 14 atoms, new total = 1542 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 38 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) = 5.114 | 5.114 | 5.114 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5230.771 0 -5230.771 1741.9912 466 0 -5247.1121 0 -5247.1121 -1069.2358 Loop time of 6.56678 on 1 procs for 466 steps with 1542 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5230.77099321 -5247.11205408 -5247.11205408 Force two-norm initial, final = 25.2251 1.74459e-05 Force max component initial, final = 6.5554 3.84048e-06 Final line search alpha, max atom move = 1 3.84048e-06 Iterations, force evaluations = 466 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4813 | 6.4813 | 6.4813 | 0.0 | 98.70 Neigh | 0.014786 | 0.014786 | 0.014786 | 0.0 | 0.23 Comm | 0.034471 | 0.034471 | 0.034471 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03625 | | | 0.55 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10593 ave 10593 max 10593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183625 ave 183625 max 183625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183625 Ave neighs/atom = 119.082 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 : 466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.114 | 5.114 | 5.114 Mbytes Step Temp E_pair E_mol TotEng Press Volume 466 0 -5247.1121 0 -5247.1121 -1069.2358 25685.795 1466 0 -5247.1345 0 -5247.1345 253.13977 25642.306 Loop time of 12.0013 on 1 procs for 1000 steps with 1542 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5247.11205408 -5247.13448099 -5247.13448099 Force two-norm initial, final = 33.872 0.000646161 Force max component initial, final = 27.868 0.000541522 Final line search alpha, max atom move = 1 0.000541522 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.507 | 11.507 | 11.507 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10587 | 0.10587 | 0.10587 | 0.0 | 0.88 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3888 | | | 3.24 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10578 ave 10578 max 10578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183103 ave 183103 max 183103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183103 Ave neighs/atom = 118.744 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 38 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) = 5.252 | 5.252 | 5.252 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5247.1345 0 -5247.1345 253.13977 Loop time of 0 on 1 procs for 0 steps with 1542 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: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10583 ave 10583 max 10583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183150 ave 183150 max 183150 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 = 183150 Ave neighs/atom = 118.774 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) = 5.252 | 5.252 | 5.252 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5247.1345 39.829334 159.37284 4.0396125 253.13977 -0.0061630467 759.45927 -0.033788042 -5247.1345 2.4983302 713.02201 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1542 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: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10583 ave 10583 max 10583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183150 ave 183150 max 183150 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216316 ave 216316 max 216316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216316 Ave neighs/atom = 140.283 Neighbor list builds = 0 Dangerous builds = 0 -5247.1344809908 1542 2.49833015178905 This indicates that LAMMPS ran successfully Total wall time: 0:00:18