LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -83.1344 0) to (83.1304 83.1344 4.05153) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72632 5.72632 4.05153 Created 1686 atoms 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72632 5.72632 4.05153 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 21 42 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 21 42 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) = 10.06 | 10.06 | 10.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11125.214 0 -11125.214 3665.0676 389 0 -11192.796 0 -11192.796 -7231.2985 Loop time of 6.15613 on 1 procs for 389 steps with 3334 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11125.2140897 -11192.7959798 -11192.7959798 Force two-norm initial, final = 70.2872 7.66353e-05 Force max component initial, final = 13.491 1.6417e-05 Final line search alpha, max atom move = 1 1.6417e-05 Iterations, force evaluations = 389 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9899 | 5.9899 | 5.9899 | 0.0 | 97.30 Neigh | 0.06761 | 0.06761 | 0.06761 | 0.0 | 1.10 Comm | 0.052328 | 0.052328 | 0.052328 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04629 | | | 0.75 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18406 ave 18406 max 18406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 376401 ave 376401 max 376401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376401 Ave neighs/atom = 112.898 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 : 389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.06 | 10.06 | 10.06 Mbytes Step Temp E_pair E_mol TotEng Press Volume 389 0 -11192.796 0 -11192.796 -7231.2985 56000.159 1389 0 -11193.222 0 -11193.222 -3439.3001 55781.072 Loop time of 16.2841 on 1 procs for 1000 steps with 3334 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -11192.7959798 -11193.2221484 -11193.2221491 Force two-norm initial, final = 217.782 0.107536 Force max component initial, final = 201.323 0.0781298 Final line search alpha, max atom move = 0.0147058 0.00114896 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.617 | 15.617 | 15.617 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11761 | 0.11761 | 0.11761 | 0.0 | 0.72 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5493 | | | 3.37 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18391 ave 18391 max 18391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 376566 ave 376566 max 376566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376566 Ave neighs/atom = 112.947 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 21 42 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) = 9.57 | 9.57 | 9.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11193.222 0 -11193.222 -3439.3001 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: 18391 ave 18391 max 18391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 376602 ave 376602 max 376602 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 = 376602 Ave neighs/atom = 112.958 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) = 9.57 | 9.57 | 9.57 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -11193.222 83.174448 166.26884 4.033537 -3439.3001 2.2452803 -10318.681 -1.4649496 -11193.222 2.6467913 336.32109 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: 18391 ave 18391 max 18391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 376602 ave 376602 max 376602 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445672 ave 445672 max 445672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445672 Ave neighs/atom = 133.675 Neighbor list builds = 0 Dangerous builds = 0 -11193.2221491137 3334 2.64679126345589 This indicates that LAMMPS ran successfully Total wall time: 0:00:22