LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -43.5729 0) to (21.7844 43.5729 4.04527) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.25832 5.25832 4.04527 Created 233 atoms 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.25832 5.25832 4.04527 Created 233 atoms 233 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 5 19 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 8 atoms, new total = 458 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 5 19 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) = 4.455 | 4.455 | 4.455 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1546.7179 0 -1546.7179 2689.5433 262 0 -1555.2145 0 -1555.2145 -3014.7731 Loop time of 0.963894 on 1 procs for 262 steps with 458 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 = -1546.71785736 -1555.21449912 -1555.21449912 Force two-norm initial, final = 19.2422 3.13539e-06 Force max component initial, final = 5.79275 7.74399e-07 Final line search alpha, max atom move = 1 7.74399e-07 Iterations, force evaluations = 262 521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94597 | 0.94597 | 0.94597 | 0.0 | 98.14 Neigh | 0.0017359 | 0.0017359 | 0.0017359 | 0.0 | 0.18 Comm | 0.010295 | 0.010295 | 0.010295 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005896 | | | 0.61 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5818 ave 5818 max 5818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85497 ave 85497 max 85497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85497 Ave neighs/atom = 186.675 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 : 262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.455 | 4.455 | 4.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 262 0 -1555.2145 0 -1555.2145 -3014.7731 7679.6428 1262 0 -1555.267 0 -1555.267 362.06537 7643.384 Loop time of 3.77531 on 1 procs for 1000 steps with 458 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1555.21449912 -1555.26697424 -1555.26699221 Force two-norm initial, final = 23.228 0.171753 Force max component initial, final = 18.8449 0.143737 Final line search alpha, max atom move = 0.00731894 0.001052 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6039 | 3.6039 | 3.6039 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036021 | 0.036021 | 0.036021 | 0.0 | 0.95 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1354 | | | 3.59 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5812 ave 5812 max 5812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84854 ave 84854 max 84854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84854 Ave neighs/atom = 185.271 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 5 19 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) = 4.593 | 4.593 | 4.593 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1555.267 0 -1555.267 362.06537 Loop time of 0 on 1 procs for 0 steps with 458 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: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87815 ave 87815 max 87815 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 = 87815 Ave neighs/atom = 191.736 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) = 4.593 | 4.593 | 4.593 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1555.267 21.749887 87.145884 4.0325689 362.06537 -10.995743 1067.1569 30.034962 -1555.267 2.4023079 402.49667 Loop time of 9.53674e-07 on 1 procs for 0 steps with 458 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: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87815 ave 87815 max 87815 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99772 ave 99772 max 99772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99772 Ave neighs/atom = 217.843 Neighbor list builds = 0 Dangerous builds = 0 -1555.26699221392 458 2.40230792431306 This indicates that LAMMPS ran successfully Total wall time: 0:00:04