LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -61.8246 0) to (61.8206 61.8246 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57181 5.57181 4.05 Created 934 atoms 934 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57181 5.57181 4.05 Created 934 atoms 934 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 15 29 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 = 1840 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 15 29 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) = 5.544 | 5.544 | 5.544 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6149.3587 0 -6149.3587 -2573.3561 377 0 -6164.7959 0 -6164.7959 -5180.9455 Loop time of 5.58992 on 1 procs for 377 steps with 1840 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6149.35874059 -6164.79593206 -6164.79593206 Force two-norm initial, final = 11.1892 2.87282e-06 Force max component initial, final = 2.13244 2.62686e-07 Final line search alpha, max atom move = 1 2.62686e-07 Iterations, force evaluations = 377 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.462 | 5.462 | 5.462 | 0.0 | 97.71 Neigh | 0.020528 | 0.020528 | 0.020528 | 0.0 | 0.37 Comm | 0.064233 | 0.064233 | 0.064233 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04317 | | | 0.77 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12884 ave 12884 max 12884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269414 ave 269414 max 269414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269414 Ave neighs/atom = 146.421 Neighbor list builds = 3 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 : 377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.555 | 5.555 | 5.555 Mbytes Step Temp E_pair E_mol TotEng Press Volume 377 0 -6164.7959 0 -6164.7959 -5180.9455 30958.463 1377 0 -6165.0383 0 -6165.0383 -1032.133 30793.705 Loop time of 16.0352 on 1 procs for 1000 steps with 1840 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6164.79593206 -6165.0383367 -6165.0383367 Force two-norm initial, final = 127.711 0.00729873 Force max component initial, final = 92.9494 0.00686884 Final line search alpha, max atom move = 0.762605 0.00523821 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.435 | 15.435 | 15.435 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097893 | 0.097893 | 0.097893 | 0.0 | 0.61 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5025 | | | 3.13 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12902 ave 12902 max 12902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269413 ave 269413 max 269413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269413 Ave neighs/atom = 146.42 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 15 29 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) = 5.693 | 5.693 | 5.693 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6165.0383 0 -6165.0383 -1032.133 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1840 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: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269693 ave 269693 max 269693 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 = 269693 Ave neighs/atom = 146.572 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) = 5.693 | 5.693 | 5.693 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6165.0383 61.676305 123.64923 4.0378686 -1032.133 -0.015468989 -3096.0272 -0.35631063 -6165.0383 2.5203713 1033.204 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1840 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: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269693 ave 269693 max 269693 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319124 ave 319124 max 319124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319124 Ave neighs/atom = 173.437 Neighbor list builds = 0 Dangerous builds = 0 -6165.03833670246 1840 2.52037126538286 This indicates that LAMMPS ran successfully Total wall time: 0:00:21