LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -69.2105 0) to (34.6032 69.2105 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.21418 5.21418 4.05 Created 586 atoms 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.21418 5.21418 4.05 Created 586 atoms 586 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 37 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 18 atoms, new total = 1154 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 37 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) = 4.98 | 4.98 | 4.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3866.4574 0 -3866.4574 -2312.1237 277 0 -3872.6683 0 -3872.6683 -3834.3537 Loop time of 1.21811 on 1 procs for 277 steps with 1154 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 = -3866.45740722 -3872.66832107 -3872.66832107 Force two-norm initial, final = 8.0899 8.97698e-06 Force max component initial, final = 2.29227 1.82604e-06 Final line search alpha, max atom move = 1 1.82604e-06 Iterations, force evaluations = 277 547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1902 | 1.1902 | 1.1902 | 0.0 | 97.71 Neigh | 0.002636 | 0.002636 | 0.002636 | 0.0 | 0.22 Comm | 0.013312 | 0.013312 | 0.013312 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01196 | | | 0.98 Nlocal: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8029 ave 8029 max 8029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128036 ave 128036 max 128036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128036 Ave neighs/atom = 110.95 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 : 277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.98 | 4.98 | 4.98 Mbytes Step Temp E_pair E_mol TotEng Press Volume 277 0 -3872.6683 0 -3872.6683 -3834.3537 19398.733 1277 0 -3872.7468 0 -3872.7468 -837.835 19324.125 Loop time of 4.79457 on 1 procs for 1000 steps with 1154 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3872.66832107 -3872.74676249 -3872.7467625 Force two-norm initial, final = 57.3167 0.00867528 Force max component initial, final = 41.6157 0.00364249 Final line search alpha, max atom move = 0.0748228 0.000272541 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5336 | 4.5336 | 4.5336 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047363 | 0.047363 | 0.047363 | 0.0 | 0.99 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2136 | | | 4.45 Nlocal: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7814 ave 7814 max 7814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128578 ave 128578 max 128578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128578 Ave neighs/atom = 111.419 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 37 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) = 5.117 | 5.117 | 5.117 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3872.7468 0 -3872.7468 -837.835 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1154 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: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7846 ave 7846 max 7846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128758 ave 128758 max 128758 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 = 128758 Ave neighs/atom = 111.575 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) = 5.117 | 5.117 | 5.117 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3872.7468 34.545813 138.42096 4.0411275 -837.835 0.27501446 -2514.0813 0.30133968 -3872.7468 2.5684202 676.60784 Loop time of 0 on 1 procs for 0 steps with 1154 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: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7846 ave 7846 max 7846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128758 ave 128758 max 128758 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 150884 ave 150884 max 150884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150884 Ave neighs/atom = 130.749 Neighbor list builds = 0 Dangerous builds = 0 -3872.74676250282 1154 2.56842022538445 This indicates that LAMMPS ran successfully Total wall time: 0:00:06