LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -56.6141 0) to (56.6101 56.6141 4.0333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.31041 4.31041 4.0333 Created 790 atoms 790 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.31041 4.31041 4.0333 Created 790 atoms 790 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 14 27 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 28 atoms, new total = 1552 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 14 27 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) = 5.095 | 5.095 | 5.095 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5207.8109 0 -5207.8109 -2141.477 167 0 -5217.8185 0 -5217.8185 -8303.0337 Loop time of 1.52751 on 1 procs for 167 steps with 1552 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 = -5207.81092035 -5217.81853787 -5217.81853787 Force two-norm initial, final = 11.5619 1.89475e-05 Force max component initial, final = 2.77042 2.80056e-06 Final line search alpha, max atom move = 1 2.80056e-06 Iterations, force evaluations = 167 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5064 | 1.5064 | 1.5064 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011195 | 0.011195 | 0.011195 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009967 | | | 0.65 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10008 ave 10008 max 10008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181786 ave 181786 max 181786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181786 Ave neighs/atom = 117.13 Neighbor list builds = 0 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 : 167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.097 | 5.097 | 5.097 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167 0 -5217.8185 0 -5217.8185 -8303.0337 25852.905 1140 0 -5218.2067 0 -5218.2067 -2546.1207 25665.88 Loop time of 9.34141 on 1 procs for 973 steps with 1552 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5217.81853787 -5218.20673465 -5218.20673465 Force two-norm initial, final = 149.246 0.000611968 Force max component initial, final = 109.38 0.000379648 Final line search alpha, max atom move = 1 0.000379648 Iterations, force evaluations = 973 1943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0112 | 9.0112 | 9.0112 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061367 | 0.061367 | 0.061367 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2689 | | | 2.88 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10158 ave 10158 max 10158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187009 ave 187009 max 187009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187009 Ave neighs/atom = 120.495 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 14 27 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) = 5.235 | 5.235 | 5.235 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5218.2067 0 -5218.2067 -2546.1207 Loop time of 0 on 1 procs for 0 steps with 1552 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: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10198 ave 10198 max 10198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188590 ave 188590 max 188590 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 = 188590 Ave neighs/atom = 121.514 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) = 5.235 | 5.235 | 5.235 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5218.2067 56.380341 113.22825 4.0204409 -2546.1207 -0.023603086 -7638.3288 -0.0097316501 -5218.2067 2.6167449 308.36024 Loop time of 0 on 1 procs for 0 steps with 1552 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: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10198 ave 10198 max 10198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188590 ave 188590 max 188590 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223088 ave 223088 max 223088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223088 Ave neighs/atom = 143.742 Neighbor list builds = 0 Dangerous builds = 0 -5218.20673465547 1552 2.61674494739246 This indicates that LAMMPS ran successfully Total wall time: 0:00:10