LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 Created orthogonal box = (0 -54.7478 0) to (54.7438 54.7478 4.02485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.03051 5.03051 4.02485 Created 742 atoms 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.03051 5.03051 4.02485 Created 742 atoms 742 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 14 27 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 24 atoms, new total = 1460 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 14 27 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) = 5.056 | 5.056 | 5.056 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3837.108 0 -3837.108 -2295.309 300 0 -3849.6607 0 -3849.6607 -4890.3808 Loop time of 3.33964 on 1 procs for 300 steps with 1460 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3837.10798241 -3849.66067807 -3849.66067807 Force two-norm initial, final = 13.9343 1.29657e-05 Force max component initial, final = 3.16947 3.39977e-06 Final line search alpha, max atom move = 1 3.39977e-06 Iterations, force evaluations = 300 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2812 | 3.2812 | 3.2812 | 0.0 | 98.25 Neigh | 0.003757 | 0.003757 | 0.003757 | 0.0 | 0.11 Comm | 0.036928 | 0.036928 | 0.036928 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01773 | | | 0.53 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9529 ave 9529 max 9529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172045 ave 172045 max 172045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172045 Ave neighs/atom = 117.839 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 : 300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.056 | 5.056 | 5.056 Mbytes Step Temp E_pair E_mol TotEng Press Volume 300 0 -3849.6607 0 -3849.6607 -4890.3808 24125.774 1300 0 -3849.8588 0 -3849.8588 -624.39836 23993.793 Loop time of 18.7258 on 1 procs for 1000 steps with 1460 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3849.66067807 -3849.85878298 -3849.85878315 Force two-norm initial, final = 101.57 0.0300423 Force max component initial, final = 73.2539 0.019788 Final line search alpha, max atom move = 0.0684328 0.00135415 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.085 | 18.085 | 18.085 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092194 | 0.092194 | 0.092194 | 0.0 | 0.49 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5484 | | | 2.93 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9523 ave 9523 max 9523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171873 ave 171873 max 171873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171873 Ave neighs/atom = 117.721 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 14 27 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) = 5.194 | 5.194 | 5.194 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3849.8588 0 -3849.8588 -624.39836 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9551 ave 9551 max 9551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171995 ave 171995 max 171995 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 = 171995 Ave neighs/atom = 117.805 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) = 5.194 | 5.194 | 5.194 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3849.8588 54.606611 109.49568 4.0128848 -624.39836 1.3180273 -1873.6403 -0.87286033 -3849.8588 2.5090718 985.01939 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9551 ave 9551 max 9551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171995 ave 171995 max 171995 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203736 ave 203736 max 203736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203736 Ave neighs/atom = 139.545 Neighbor list builds = 0 Dangerous builds = 0 -3849.85878314511 1460 2.50907184640402 This indicates that LAMMPS ran successfully Total wall time: 0:00:22