LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 Created orthogonal box = (0 -42.0893 0) to (42.0853 42.0893 4.03104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.01934 5.01934 4.03104 Created 437 atoms 437 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.01934 5.01934 4.03104 Created 437 atoms 437 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 = 11 22 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 17 atoms, new total = 857 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 = 11 22 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) = 4.5 | 4.5 | 4.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2850.217 0 -2850.217 1765.3222 348 0 -2866.7079 0 -2866.7079 -7055.1007 Loop time of 1.99136 on 1 procs for 348 steps with 857 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2850.21701763 -2866.70793275 -2866.70793275 Force two-norm initial, final = 22.3521 9.10059e-06 Force max component initial, final = 5.90899 2.60945e-06 Final line search alpha, max atom move = 1 2.60945e-06 Iterations, force evaluations = 348 683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9622 | 1.9622 | 1.9622 | 0.0 | 98.53 Neigh | 0.0026639 | 0.0026639 | 0.0026639 | 0.0 | 0.13 Comm | 0.014286 | 0.014286 | 0.014286 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01226 | | | 0.62 Nlocal: 857 ave 857 max 857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6043 ave 6043 max 6043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94680 ave 94680 max 94680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94680 Ave neighs/atom = 110.478 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 : 348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.5 | 4.5 | 4.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 348 0 -2866.7079 0 -2866.7079 -7055.1007 14280.656 1348 0 -2867.1591 0 -2867.1591 -2274.9932 14191.47 Loop time of 4.70364 on 1 procs for 1000 steps with 857 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2866.70793275 -2867.15909316 -2867.15913566 Force two-norm initial, final = 67.4322 0.756274 Force max component initial, final = 48.6919 0.691273 Final line search alpha, max atom move = 0.00192776 0.0013326 Iterations, force evaluations = 1000 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4655 | 4.4655 | 4.4655 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039323 | 0.039323 | 0.039323 | 0.0 | 0.84 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1988 | | | 4.23 Nlocal: 857 ave 857 max 857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6063 ave 6063 max 6063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94834 ave 94834 max 94834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94834 Ave neighs/atom = 110.658 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 = 11 22 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) = 4.638 | 4.638 | 4.638 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2867.1591 0 -2867.1591 -2274.9932 Loop time of 0 on 1 procs for 0 steps with 857 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: 857 ave 857 max 857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6063 ave 6063 max 6063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95142 ave 95142 max 95142 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 = 95142 Ave neighs/atom = 111.018 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) = 4.638 | 4.638 | 4.638 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -2867.1591 41.989997 84.178567 4.0149488 -2274.9932 -77.866063 -6730.7706 -16.342977 -2867.1591 2.5696247 796.69322 Loop time of 9.53674e-07 on 1 procs for 0 steps with 857 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: 857 ave 857 max 857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6063 ave 6063 max 6063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95142 ave 95142 max 95142 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111568 ave 111568 max 111568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111568 Ave neighs/atom = 130.184 Neighbor list builds = 0 Dangerous builds = 0 -2867.1591356615 857 2.56962466065819 This indicates that LAMMPS ran successfully Total wall time: 0:00:06