LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -72.1123 0) to (72.1082 72.1123 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.68677 5.68677 4.05 Created 1270 atoms 1270 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.68677 5.68677 4.05 Created 1270 atoms 1270 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 = 19 38 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 26 atoms, new total = 2514 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 = 19 38 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) = 9.496 | 9.496 | 9.496 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8412.442 0 -8412.442 585.60584 327 0 -8438.5479 0 -8438.5479 -2926.1265 Loop time of 3.10458 on 1 procs for 327 steps with 2514 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8412.44197001 -8438.54789772 -8438.54789772 Force two-norm initial, final = 27.1917 2.17247e-05 Force max component initial, final = 4.37098 5.2761e-06 Final line search alpha, max atom move = 1 5.2761e-06 Iterations, force evaluations = 327 643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0334 | 3.0334 | 3.0334 | 0.0 | 97.71 Neigh | 0.013075 | 0.013075 | 0.013075 | 0.0 | 0.42 Comm | 0.029486 | 0.029486 | 0.029486 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02863 | | | 0.92 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277115 ave 277115 max 277115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277115 Ave neighs/atom = 110.229 Neighbor list builds = 2 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 : 327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.496 | 9.496 | 9.496 Mbytes Step Temp E_pair E_mol TotEng Press Volume 327 0 -8438.5479 0 -8438.5479 -2926.1265 42119.067 1327 0 -8438.6871 0 -8438.6871 -280.24457 41972.465 Loop time of 11.4617 on 1 procs for 1000 steps with 2514 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -8438.54789772 -8438.68707233 -8438.68707339 Force two-norm initial, final = 111.935 0.144853 Force max component initial, final = 82.7825 0.125243 Final line search alpha, max atom move = 0.00437561 0.000548015 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.913 | 10.913 | 10.913 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093721 | 0.093721 | 0.093721 | 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 | | 0.4546 | | | 3.97 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277064 ave 277064 max 277064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277064 Ave neighs/atom = 110.208 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 = 19 38 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) = 9.009 | 9.009 | 9.009 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8438.6871 0 -8438.6871 -280.24457 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14326 ave 14326 max 14326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277519 ave 277519 max 277519 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 = 277519 Ave neighs/atom = 110.389 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) = 9.009 | 9.009 | 9.009 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -8438.6871 72.007058 144.2245 4.0415723 -280.24457 2.1303317 -838.09321 -4.770846 -8438.6871 2.5680251 765.67814 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14326 ave 14326 max 14326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277519 ave 277519 max 277519 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328480 ave 328480 max 328480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328480 Ave neighs/atom = 130.66 Neighbor list builds = 0 Dangerous builds = 0 -8438.68707339 2514 2.56802511086159 This indicates that LAMMPS ran successfully Total wall time: 0:00:14