LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -51.8889 0) to (25.9424 51.8889 4.05153) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69468 5.69468 4.05153 Created 330 atoms 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69468 5.69468 4.05153 Created 330 atoms 330 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 = 7 27 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 12 atoms, new total = 648 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 = 7 27 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) = 4.469 | 4.469 | 4.469 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2147.8283 0 -2147.8283 9903.519 283 0 -2169.2024 0 -2169.2024 -2985.057 Loop time of 0.961592 on 1 procs for 283 steps with 648 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2147.82827143 -2169.20243881 -2169.20243881 Force two-norm initial, final = 51.8593 8.59921e-06 Force max component initial, final = 17.5987 2.77157e-06 Final line search alpha, max atom move = 1 2.77157e-06 Iterations, force evaluations = 283 563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94296 | 0.94296 | 0.94296 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01032 | 0.01032 | 0.01032 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008309 | | | 0.86 Nlocal: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5407 ave 5407 max 5407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73473 ave 73473 max 73473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73473 Ave neighs/atom = 113.384 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 : 283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 283 0 -2169.2024 0 -2169.2024 -2985.057 10907.715 1283 0 -2169.2206 0 -2169.2206 -1086.8405 10886.242 Loop time of 3.62119 on 1 procs for 1000 steps with 648 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2169.20243881 -2169.22062968 -2169.22062968 Force two-norm initial, final = 21.0574 0.000911674 Force max component initial, final = 18.4049 0.000725664 Final line search alpha, max atom move = 1 0.000725664 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4294 | 3.4294 | 3.4294 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035921 | 0.035921 | 0.035921 | 0.0 | 0.99 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1558 | | | 4.30 Nlocal: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5352 ave 5352 max 5352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73922 ave 73922 max 73922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73922 Ave neighs/atom = 114.077 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 = 7 27 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) = 4.607 | 4.607 | 4.607 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2169.2206 0 -2169.2206 -1086.8405 Loop time of 0 on 1 procs for 0 steps with 648 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: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5352 ave 5352 max 5352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73938 ave 73938 max 73938 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 = 73938 Ave neighs/atom = 114.102 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) = 4.607 | 4.607 | 4.607 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -2169.2206 25.942687 103.77781 4.0435102 -1086.8405 0.10680025 -3260.6759 0.047714949 -2169.2206 2.5824138 276.45788 Loop time of 0 on 1 procs for 0 steps with 648 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: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5352 ave 5352 max 5352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73938 ave 73938 max 73938 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85988 ave 85988 max 85988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85988 Ave neighs/atom = 132.698 Neighbor list builds = 0 Dangerous builds = 0 -2169.22062968284 648 2.58241381566625 This indicates that LAMMPS ran successfully Total wall time: 0:00:04