LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -45.2845 0) to (45.2804 45.2845 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.70916 4.70916 4.05 Created 502 atoms 502 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.70916 4.70916 4.05 Created 502 atoms 502 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 11 22 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 20 atoms, new total = 984 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 11 22 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) = 4.942 | 4.942 | 4.942 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3282.9833 0 -3282.9833 -2032.4292 184 0 -3293.7965 0 -3293.7965 -8317.8897 Loop time of 1.01997 on 1 procs for 184 steps with 984 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3282.98327479 -3293.79646385 -3293.79646385 Force two-norm initial, final = 11.3313 1.37694e-05 Force max component initial, final = 2.40927 3.13018e-06 Final line search alpha, max atom move = 1 3.13018e-06 Iterations, force evaluations = 184 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0003 | 1.0003 | 1.0003 | 0.0 | 98.07 Neigh | 0.0030921 | 0.0030921 | 0.0030921 | 0.0 | 0.30 Comm | 0.0091586 | 0.0091586 | 0.0091586 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007457 | | | 0.73 Nlocal: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6956 ave 6956 max 6956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116034 ave 116034 max 116034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116034 Ave neighs/atom = 117.921 Neighbor list builds = 1 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 : 184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.942 | 4.942 | 4.942 Mbytes Step Temp E_pair E_mol TotEng Press Volume 184 0 -3293.7965 0 -3293.7965 -8317.8897 16609.074 1184 0 -3294.0838 0 -3294.0838 -2144.2063 16477.669 Loop time of 5.71722 on 1 procs for 1000 steps with 984 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 = -3293.79646385 -3294.08379866 -3294.08379866 Force two-norm initial, final = 101.081 0.00350975 Force max component initial, final = 75.7716 0.00272201 Final line search alpha, max atom move = 0.168566 0.00045884 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4554 | 5.4554 | 5.4554 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046616 | 0.046616 | 0.046616 | 0.0 | 0.82 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2152 | | | 3.76 Nlocal: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 117.89 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 11 22 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) = 5.08 | 5.08 | 5.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3294.0838 0 -3294.0838 -2144.2063 Loop time of 1.19209e-06 on 1 procs for 0 steps with 984 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 | | 1.192e-06 | | |100.00 Nlocal: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116014 ave 116014 max 116014 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 = 116014 Ave neighs/atom = 117.9 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) = 5.08 | 5.08 | 5.08 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3294.0838 45.137185 90.568957 4.0307136 -2144.2063 0.11936496 -6432.4748 -0.2634095 -3294.0838 2.5128731 666.89381 Loop time of 9.53674e-07 on 1 procs for 0 steps with 984 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: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136856 ave 136856 max 136856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136856 Ave neighs/atom = 139.081 Neighbor list builds = 0 Dangerous builds = 0 -3294.08379866459 984 2.51287305933492 This indicates that LAMMPS ran successfully Total wall time: 0:00:06