LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05018 4.05018 4.05018 Created orthogonal box = (0 -75.3418 0) to (75.3377 75.3418 4.05018) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66122 5.66122 4.05018 Created 1386 atoms 1386 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66122 5.66122 4.05018 Created 1386 atoms 1386 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 = 18 36 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 34 atoms, new total = 2738 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 = 18 36 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) = 9.954 | 9.954 | 9.954 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9770.1092 0 -9770.1092 -1756.5044 140 0 -9791.696 0 -9791.696 -4055.3034 Loop time of 2.07438 on 1 procs for 140 steps with 2738 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9770.10918981 -9791.69597753 -9791.69597753 Force two-norm initial, final = 13.4199 0.0131922 Force max component initial, final = 2.49382 0.00257507 Final line search alpha, max atom move = 6.10352e-05 1.5717e-07 Iterations, force evaluations = 140 287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0254 | 2.0254 | 2.0254 | 0.0 | 97.64 Neigh | 0.016357 | 0.016357 | 0.016357 | 0.0 | 0.79 Comm | 0.017914 | 0.017914 | 0.017914 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0147 | | | 0.71 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15837 ave 15837 max 15837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 321606 ave 321606 max 321606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321606 Ave neighs/atom = 117.46 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 : 140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.954 | 9.954 | 9.954 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140 0 -9791.696 0 -9791.696 -4055.3034 45978.271 145 0 -9791.9861 0 -9791.9861 -607.26504 45770.531 Loop time of 0.324405 on 1 procs for 5 steps with 2738 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9791.69597753 -9791.98609676 -9791.98609676 Force two-norm initial, final = 157.378 0.153257 Force max component initial, final = 124.135 0.113998 Final line search alpha, max atom move = 2.71361e-07 3.09345e-08 Iterations, force evaluations = 5 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31374 | 0.31374 | 0.31374 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020196 | 0.0020196 | 0.0020196 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008644 | | | 2.66 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15802 ave 15802 max 15802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 321512 ave 321512 max 321512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321512 Ave neighs/atom = 117.426 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 = 18 36 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) = 9.467 | 9.467 | 9.467 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9791.9861 0 -9791.9861 -607.26504 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15812 ave 15812 max 15812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 321637 ave 321637 max 321637 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 = 321637 Ave neighs/atom = 117.472 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) = 9.467 | 9.467 | 9.467 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -9791.9861 75.252998 150.68353 4.0364201 -607.26504 1.4972086 -1827.2692 3.9768756 -9791.9861 2.5528822 842.36505 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15812 ave 15812 max 15812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 321637 ave 321637 max 321637 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 382796 ave 382796 max 382796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382796 Ave neighs/atom = 139.809 Neighbor list builds = 0 Dangerous builds = 0 -9791.98609676197 2738 2.55288215445355 This indicates that LAMMPS ran successfully Total wall time: 0:00:02