LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.32813 3.32813 3.32813 Created orthogonal box = (0 -46.7158 0) to (46.7125 46.7158 3.32813) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.55679 3.55679 3.32813 Created 790 atoms 790 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.55679 3.55679 3.32813 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 = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 9 18 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 = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 9 18 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) = 11.35 | 11.35 | 11.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -34093.455 0 -34093.455 140630.8 638 0 -34536.688 0 -34536.688 -250573.71 Loop time of 9.67857 on 1 procs for 638 steps with 1552 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 = -34093.4545287 -34536.687526 -34536.687526 Force two-norm initial, final = 1075.26 0.000168763 Force max component initial, final = 282.926 2.12619e-05 Final line search alpha, max atom move = 1 2.12619e-05 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5312 | 9.5312 | 9.5312 | 0.0 | 98.48 Neigh | 0.015027 | 0.015027 | 0.015027 | 0.0 | 0.16 Comm | 0.087785 | 0.087785 | 0.087785 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04458 | | | 0.46 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19158 ave 19158 max 19158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 766265 ave 766265 max 766265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766265 Ave neighs/atom = 493.727 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 : 638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.35 | 11.35 | 11.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 638 0 -34536.688 0 -34536.688 -250573.71 14525.344 1638 0 -34540.366 0 -34540.366 -105089.42 14455.656 Loop time of 15.5488 on 1 procs for 1000 steps with 1552 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 = -34536.687526 -34540.3663057 -34540.3663115 Force two-norm initial, final = 2111.74 1.01752 Force max component initial, final = 1593.99 0.883604 Final line search alpha, max atom move = 0.00247943 0.00219083 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.979 | 14.979 | 14.979 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12223 | 0.12223 | 0.12223 | 0.0 | 0.79 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4476 | | | 2.88 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19178 ave 19178 max 19178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 766805 ave 766805 max 766805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766805 Ave neighs/atom = 494.075 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 = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 9 18 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) = 10.86 | 10.86 | 10.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -34540.366 0 -34540.366 -105089.42 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19186 ave 19186 max 19186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767906 ave 767906 max 767906 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 = 767906 Ave neighs/atom = 494.785 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) = 10.86 | 10.86 | 10.86 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -34540.366 46.565368 93.431603 3.3226224 -105089.42 -15.678682 -315154.82 -97.771346 -34540.366 2.1887598 155.43474 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19186 ave 19186 max 19186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767906 ave 767906 max 767906 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 851960 ave 851960 max 851960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851960 Ave neighs/atom = 548.943 Neighbor list builds = 0 Dangerous builds = 0 -34540.3663114722 1552 2.18875984996624 This indicates that LAMMPS ran successfully Total wall time: 0:00:25