LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -77.0602 0) to (77.0561 77.0602 4.0333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70004 5.70004 4.0333 Created 1462 atoms 1462 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70004 5.70004 4.0333 Created 1462 atoms 1462 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 19 37 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 32 atoms, new total = 2892 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 19 37 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) = 9.99 | 9.99 | 9.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9698.8793 0 -9698.8793 231.13684 289 0 -9732.3226 0 -9732.3226 -5510.4961 Loop time of 5.44648 on 1 procs for 289 steps with 2892 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9698.87925222 -9732.32259086 -9732.32259086 Force two-norm initial, final = 29.8695 7.8059e-06 Force max component initial, final = 5.19508 1.46224e-06 Final line search alpha, max atom move = 1 1.46224e-06 Iterations, force evaluations = 289 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3711 | 5.3711 | 5.3711 | 0.0 | 98.62 Neigh | 0.00755 | 0.00755 | 0.00755 | 0.0 | 0.14 Comm | 0.037363 | 0.037363 | 0.037363 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03047 | | | 0.56 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16684 ave 16684 max 16684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343367 ave 343367 max 343367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343367 Ave neighs/atom = 118.73 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 : 289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.991 | 9.991 | 9.991 Mbytes Step Temp E_pair E_mol TotEng Press Volume 289 0 -9732.3226 0 -9732.3226 -5510.4961 47899.146 1289 0 -9732.5985 0 -9732.5985 -1978.4293 47683.704 Loop time of 20.1831 on 1 procs for 1000 steps with 2892 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -9732.32259086 -9732.59853417 -9732.59853418 Force two-norm initial, final = 169.296 0.0250794 Force max component initial, final = 128.924 0.0136883 Final line search alpha, max atom move = 0.0666111 0.000911795 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.503 | 19.503 | 19.503 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11976 | 0.11976 | 0.11976 | 0.0 | 0.59 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.56 | | | 2.77 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16736 ave 16736 max 16736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345666 ave 345666 max 345666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345666 Ave neighs/atom = 119.525 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 19 37 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) = 9.504 | 9.504 | 9.504 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9732.5985 0 -9732.5985 -1978.4293 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16741 ave 16741 max 16741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 347693 ave 347693 max 347693 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 = 347693 Ave neighs/atom = 120.226 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) = 9.504 | 9.504 | 9.504 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -9732.5985 76.927663 154.12031 4.0218656 -1978.4293 0.45916213 -5936.0552 0.30821023 -9732.5985 2.5562067 282.78022 Loop time of 0 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16741 ave 16741 max 16741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 347693 ave 347693 max 347693 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 413716 ave 413716 max 413716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413716 Ave neighs/atom = 143.055 Neighbor list builds = 0 Dangerous builds = 0 -9732.59853418587 2892 2.55620666289887 This indicates that LAMMPS ran successfully Total wall time: 0:00:25