LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.32813 3.32813 3.32813 Created orthogonal box = (0 -61.3709 0) to (30.6838 61.3709 3.32813) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.97085 3.97085 3.32813 Created 682 atoms 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.97085 3.97085 3.32813 Created 682 atoms 682 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 = 6 24 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 12 atoms, new total = 1352 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 = 6 24 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) = 10.95 | 10.95 | 10.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -28119.159 0 -28119.159 1177867.3 370 0 -30104.492 0 -30104.492 60991.086 Loop time of 5.34276 on 1 procs for 370 steps with 1352 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -28119.1593554 -30104.492204 -30104.492204 Force two-norm initial, final = 5945.46 0.00090374 Force max component initial, final = 1393.61 0.00010517 Final line search alpha, max atom move = 1 0.00010517 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1819 | 5.1819 | 5.1819 | 0.0 | 96.99 Neigh | 0.012762 | 0.012762 | 0.012762 | 0.0 | 0.24 Comm | 0.11154 | 0.11154 | 0.11154 | 0.0 | 2.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03657 | | | 0.68 Nlocal: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18399 ave 18399 max 18399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 671808 ave 671808 max 671808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671808 Ave neighs/atom = 496.899 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 : 370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 370 0 -30104.492 0 -30104.492 60991.086 12534.347 1370 0 -30104.66 0 -30104.66 25969.297 12548.342 Loop time of 14.9938 on 1 procs for 1000 steps with 1352 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -30104.492204 -30104.6597258 -30104.6597259 Force two-norm initial, final = 426.836 0.13785 Force max component initial, final = 305.564 0.0678291 Final line search alpha, max atom move = 0.00676096 0.00045859 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.267 | 14.267 | 14.267 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16917 | 0.16917 | 0.16917 | 0.0 | 1.13 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5581 | | | 3.72 Nlocal: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17408 ave 17408 max 17408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 671964 ave 671964 max 671964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671964 Ave neighs/atom = 497.015 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 = 6 24 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) = 10.45 | 10.45 | 10.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -30104.66 0 -30104.66 25969.297 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1352 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: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17408 ave 17408 max 17408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 671867 ave 671867 max 671867 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 = 671867 Ave neighs/atom = 496.943 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) = 10.45 | 10.45 | 10.45 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -30104.66 30.701281 122.74188 3.3299452 25969.297 6.6567107 77892.57 8.6651763 -30104.66 2.160523 410.27304 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1352 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: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17408 ave 17408 max 17408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 671867 ave 671867 max 671867 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 742384 ave 742384 max 742384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 742384 Ave neighs/atom = 549.101 Neighbor list builds = 0 Dangerous builds = 0 -30104.659725902 1352 2.1605230012661 This indicates that LAMMPS ran successfully Total wall time: 0:00:20