LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -56.4353 0) to (56.4312 56.4353 4.05153) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.23589 5.23589 4.05153 Created 778 atoms 778 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.23589 5.23589 4.05153 Created 778 atoms 778 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 = 15 29 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 26 atoms, new total = 1530 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 = 15 29 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) = 5.069 | 5.069 | 5.069 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5080.8021 0 -5080.8021 7151.7259 305 0 -5117.2983 0 -5117.2983 -2818.2661 Loop time of 2.22961 on 1 procs for 305 steps with 1530 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5080.80213669 -5117.29829605 -5117.29829605 Force two-norm initial, final = 64.2309 1.86924e-05 Force max component initial, final = 15.0769 5.2889e-06 Final line search alpha, max atom move = 1 5.2889e-06 Iterations, force evaluations = 305 595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1831 | 2.1831 | 2.1831 | 0.0 | 97.91 Neigh | 0.0085309 | 0.0085309 | 0.0085309 | 0.0 | 0.38 Comm | 0.020169 | 0.020169 | 0.020169 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0178 | | | 0.80 Nlocal: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9610 ave 9610 max 9610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171197 ave 171197 max 171197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171197 Ave neighs/atom = 111.893 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 : 305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.069 | 5.069 | 5.069 Mbytes Step Temp E_pair E_mol TotEng Press Volume 305 0 -5117.2983 0 -5117.2983 -2818.2661 25805.894 1305 0 -5117.3578 0 -5117.3578 -413.11242 25741.74 Loop time of 7.66867 on 1 procs for 1000 steps with 1530 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5117.29829605 -5117.35776778 -5117.35776779 Force two-norm initial, final = 62.1924 0.0179771 Force max component initial, final = 50.3561 0.0128446 Final line search alpha, max atom move = 0.147712 0.0018973 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.333 | 7.333 | 7.333 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059815 | 0.059815 | 0.059815 | 0.0 | 0.78 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2759 | | | 3.60 Nlocal: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9610 ave 9610 max 9610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171502 ave 171502 max 171502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171502 Ave neighs/atom = 112.093 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 = 15 29 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) = 5.207 | 5.207 | 5.207 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5117.3578 0 -5117.3578 -413.11242 Loop time of 0 on 1 procs for 0 steps with 1530 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: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9610 ave 9610 max 9610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171576 ave 171576 max 171576 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 = 171576 Ave neighs/atom = 112.141 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) = 5.207 | 5.207 | 5.207 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5117.3578 56.404988 112.87057 4.0433347 -413.11242 0.37974492 -1240.5148 0.79783375 -5117.3578 2.5819493 1170.2257 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1530 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: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9610 ave 9610 max 9610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171576 ave 171576 max 171576 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 202168 ave 202168 max 202168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202168 Ave neighs/atom = 132.136 Neighbor list builds = 0 Dangerous builds = 0 -5117.35776779285 1530 2.58194932910625 This indicates that LAMMPS ran successfully Total wall time: 0:00:09