LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -48.9588 0) to (48.9548 48.9588 4.05153) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.36491 5.36491 4.05153 Created 586 atoms 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.36491 5.36491 4.05153 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 13 25 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 22 atoms, new total = 1150 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 13 25 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) = 4.966 | 4.966 | 4.966 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3809.9644 0 -3809.9644 8485.8525 333 0 -3845.0294 0 -3845.0294 -3405.979 Loop time of 2.01917 on 1 procs for 333 steps with 1150 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 = -3809.96444058 -3845.02941241 -3845.02941241 Force two-norm initial, final = 71.5258 1.0962e-06 Force max component initial, final = 16.4486 2.39548e-07 Final line search alpha, max atom move = 1 2.39548e-07 Iterations, force evaluations = 333 651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9765 | 1.9765 | 1.9765 | 0.0 | 97.89 Neigh | 0.0079141 | 0.0079141 | 0.0079141 | 0.0 | 0.39 Comm | 0.019362 | 0.019362 | 0.019362 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01537 | | | 0.76 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128810 ave 128810 max 128810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128810 Ave neighs/atom = 112.009 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 : 333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.966 | 4.966 | 4.966 Mbytes Step Temp E_pair E_mol TotEng Press Volume 333 0 -3845.0294 0 -3845.0294 -3405.979 19421.144 1333 0 -3845.0889 0 -3845.0889 -640.38517 19365.288 Loop time of 6.36335 on 1 procs for 1000 steps with 1150 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3845.02941241 -3845.08885722 -3845.08885728 Force two-norm initial, final = 54.0718 0.0158485 Force max component initial, final = 43.4695 0.0130237 Final line search alpha, max atom move = 0.121786 0.00158609 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0729 | 6.0729 | 6.0729 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051654 | 0.051654 | 0.051654 | 0.0 | 0.81 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2388 | | | 3.75 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7695 ave 7695 max 7695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129045 ave 129045 max 129045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129045 Ave neighs/atom = 112.213 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 13 25 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) = 5.104 | 5.104 | 5.104 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3845.0889 0 -3845.0889 -640.38517 Loop time of 0 on 1 procs for 0 steps with 1150 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: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7695 ave 7695 max 7695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129060 ave 129060 max 129060 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 = 129060 Ave neighs/atom = 112.226 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) = 5.104 | 5.104 | 5.104 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3845.0889 48.92726 97.917661 4.0421463 -640.38517 -1.0768997 -1919.7822 -0.2963626 -3845.0889 2.5894457 1005.0039 Loop time of 0 on 1 procs for 0 steps with 1150 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: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7695 ave 7695 max 7695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129060 ave 129060 max 129060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151740 ave 151740 max 151740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151740 Ave neighs/atom = 131.948 Neighbor list builds = 0 Dangerous builds = 0 -3845.08885727628 1150 2.58944574290415 This indicates that LAMMPS ran successfully Total wall time: 0:00:08