LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05001 4.05001 4.05001 Created orthogonal box = (0 -83.1033 0) to (83.0993 83.1033 4.05001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72418 5.72418 4.05001 Created 1686 atoms 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72418 5.72418 4.05001 Created 1686 atoms 1686 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 22 44 2 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 38 atoms, new total = 3334 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 22 44 2 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) = 10.05 | 10.05 | 10.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11251.489 0 -11251.489 90.53547 438 0 -11291.328 0 -11291.328 -6673.7245 Loop time of 5.37342 on 1 procs for 438 steps with 3334 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11251.488792 -11291.3282362 -11291.3282362 Force two-norm initial, final = 26.1851 2.36438e-05 Force max component initial, final = 5.03689 5.39071e-06 Final line search alpha, max atom move = 1 5.39071e-06 Iterations, force evaluations = 438 837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2101 | 5.2101 | 5.2101 | 0.0 | 96.96 Neigh | 0.057226 | 0.057226 | 0.057226 | 0.0 | 1.06 Comm | 0.05538 | 0.05538 | 0.05538 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05069 | | | 0.94 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18231 ave 18231 max 18231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291194 ave 291194 max 291194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291194 Ave neighs/atom = 87.3407 Neighbor list builds = 7 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 : 438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.05 | 10.05 | 10.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 438 0 -11291.328 0 -11291.328 -6673.7245 55937.316 1438 0 -11291.954 0 -11291.954 -2047.9901 55596.17 Loop time of 13.2834 on 1 procs for 1000 steps with 3334 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 = -11291.3282362 -11291.9535793 -11291.9535794 Force two-norm initial, final = 241.595 0.0329912 Force max component initial, final = 199.639 0.0279326 Final line search alpha, max atom move = 0.0260631 0.000728011 Iterations, force evaluations = 1000 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.629 | 12.629 | 12.629 | 0.0 | 95.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11554 | 0.11554 | 0.11554 | 0.0 | 0.87 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5393 | | | 4.06 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18211 ave 18211 max 18211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 287089 ave 287089 max 287089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287089 Ave neighs/atom = 86.1095 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 22 44 2 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) = 9.564 | 9.564 | 9.564 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11291.954 0 -11291.954 -2047.9901 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18211 ave 18211 max 18211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 317916 ave 317916 max 317916 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 = 317916 Ave neighs/atom = 95.3557 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) = 9.564 | 9.564 | 9.564 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -11291.954 83.136012 166.20663 4.023531 -2047.9901 0.80532085 -6144.2735 -0.50212225 -11291.954 2.6079608 331.79297 Loop time of 0 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18211 ave 18211 max 18211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 317916 ave 317916 max 317916 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 378964 ave 378964 max 378964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378964 Ave neighs/atom = 113.666 Neighbor list builds = 0 Dangerous builds = 0 -11291.9535794519 3334 2.60796078151683 This indicates that LAMMPS ran successfully Total wall time: 0:00:18