LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 Created orthogonal box = (0 -48.5441 0) to (48.5401 48.5441 4.03104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69091 5.69091 4.03104 Created 582 atoms 582 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69091 5.69091 4.03104 Created 582 atoms 582 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 13 26 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 20 atoms, new total = 1144 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 13 26 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) = 4.96 | 4.96 | 4.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3811.0639 0 -3811.0639 1769.4993 187 0 -3834.2859 0 -3834.2859 -7687.8282 Loop time of 1.79826 on 1 procs for 187 steps with 1144 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3811.06387618 -3834.28589491 -3834.28589491 Force two-norm initial, final = 25.4303 2.24916e-05 Force max component initial, final = 5.32084 6.87237e-06 Final line search alpha, max atom move = 1 6.87237e-06 Iterations, force evaluations = 187 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7777 | 1.7777 | 1.7777 | 0.0 | 98.86 Neigh | 0.0027311 | 0.0027311 | 0.0027311 | 0.0 | 0.15 Comm | 0.0096064 | 0.0096064 | 0.0096064 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008187 | | | 0.46 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7566 ave 7566 max 7566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126617 ave 126617 max 126617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126617 Ave neighs/atom = 110.679 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 : 187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.961 | 4.961 | 4.961 Mbytes Step Temp E_pair E_mol TotEng Press Volume 187 0 -3834.2859 0 -3834.2859 -7687.8282 18996.961 1187 0 -3834.5822 0 -3834.5822 -2137.8888 18853.049 Loop time of 7.29715 on 1 procs for 1000 steps with 1144 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3834.28589491 -3834.58219559 -3834.5821956 Force two-norm initial, final = 107.458 0.00844737 Force max component initial, final = 84.0021 0.0058923 Final line search alpha, max atom move = 1 0.0058923 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9395 | 6.9395 | 6.9395 | 0.0 | 95.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059057 | 0.059057 | 0.059057 | 0.0 | 0.81 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2986 | | | 4.09 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7566 ave 7566 max 7566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127369 ave 127369 max 127369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127369 Ave neighs/atom = 111.337 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 13 26 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) = 5.099 | 5.099 | 5.099 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3834.5822 0 -3834.5822 -2137.8888 Loop time of 0 on 1 procs for 0 steps with 1144 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: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7566 ave 7566 max 7566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127713 ave 127713 max 127713 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 = 127713 Ave neighs/atom = 111.637 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) = 5.099 | 5.099 | 5.099 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3834.5822 48.307433 97.088267 4.0197669 -2137.8888 0.49834169 -6413.6791 -0.48552952 -3834.5822 2.5312703 415.25143 Loop time of 0 on 1 procs for 0 steps with 1144 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: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7566 ave 7566 max 7566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127713 ave 127713 max 127713 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 150096 ave 150096 max 150096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150096 Ave neighs/atom = 131.203 Neighbor list builds = 0 Dangerous builds = 0 -3834.58219559855 1144 2.53127031290643 This indicates that LAMMPS ran successfully Total wall time: 0:00:09