LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05018 4.05018 4.05018 Created orthogonal box = (0 -80.3978 0) to (80.3938 80.3978 4.05018) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71326 5.71326 4.05018 Created 1578 atoms 1578 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71326 5.71326 4.05018 Created 1578 atoms 1578 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 = 20 39 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 36 atoms, new total = 3120 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 = 20 39 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) = 10.04 | 10.04 | 10.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11137.483 0 -11137.483 -1814.1309 135 0 -11161.33 0 -11161.33 -4524.2183 Loop time of 2.38557 on 1 procs for 135 steps with 3120 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11137.4832269 -11161.3299515 -11161.3299515 Force two-norm initial, final = 11.5002 0.00920976 Force max component initial, final = 2.52486 0.00152371 Final line search alpha, max atom move = 0.00012207 1.86e-07 Iterations, force evaluations = 135 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3182 | 2.3182 | 2.3182 | 0.0 | 97.18 Neigh | 0.03294 | 0.03294 | 0.03294 | 0.0 | 1.38 Comm | 0.018578 | 0.018578 | 0.018578 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01583 | | | 0.66 Nlocal: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17670 ave 17670 max 17670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 366566 ave 366566 max 366566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366566 Ave neighs/atom = 117.489 Neighbor list builds = 4 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 : 135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.04 | 10.04 | 10.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135 0 -11161.33 0 -11161.33 -4524.2183 52356.582 140 0 -11161.685 0 -11161.685 -889.43847 52107.407 Loop time of 0.302994 on 1 procs for 5 steps with 3120 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11161.3299515 -11161.6851342 -11161.6851342 Force two-norm initial, final = 188.998 0.22449 Force max component initial, final = 144.974 0.205127 Final line search alpha, max atom move = 1.89406e-07 3.88523e-08 Iterations, force evaluations = 5 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29291 | 0.29291 | 0.29291 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019667 | 0.0019667 | 0.0019667 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008122 | | | 2.68 Nlocal: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17655 ave 17655 max 17655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 366740 ave 366740 max 366740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366740 Ave neighs/atom = 117.545 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 = 20 39 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) = 9.551 | 9.551 | 9.551 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11161.685 0 -11161.685 -889.43847 Loop time of 0 on 1 procs for 0 steps with 3120 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17655 ave 17655 max 17655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 366813 ave 366813 max 366813 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 = 366813 Ave neighs/atom = 117.568 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) = 9.551 | 9.551 | 9.551 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -11161.685 80.276092 160.79568 4.0368151 -889.43847 1.1038271 -2675.7056 6.2863488 -11161.685 2.5958152 381.25216 Loop time of 0 on 1 procs for 0 steps with 3120 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17655 ave 17655 max 17655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 366813 ave 366813 max 366813 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436916 ave 436916 max 436916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436916 Ave neighs/atom = 140.037 Neighbor list builds = 0 Dangerous builds = 0 -11161.6851342095 3120 2.5958152355784 This indicates that LAMMPS ran successfully Total wall time: 0:00:02