LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.32813 3.32813 3.32813 Created orthogonal box = (0 -34.75 0) to (34.7467 34.75 3.32813) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1441 4.1441 3.32813 Created 438 atoms 438 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1441 4.1441 3.32813 Created 438 atoms 438 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 = 7 14 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 20 atoms, new total = 856 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 = 7 14 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) = 6.172 | 6.172 | 6.172 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18020.143 0 -18020.143 769799.03 312 0 -18894.795 0 -18894.795 -119773.47 Loop time of 4.59979 on 1 procs for 312 steps with 856 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18020.1428013 -18894.7945144 -18894.7945144 Force two-norm initial, final = 2905.15 6.71899e-05 Force max component initial, final = 699.091 1.00574e-05 Final line search alpha, max atom move = 1 1.00574e-05 Iterations, force evaluations = 312 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4823 | 4.4823 | 4.4823 | 0.0 | 97.44 Neigh | 0.043582 | 0.043582 | 0.043582 | 0.0 | 0.95 Comm | 0.059698 | 0.059698 | 0.059698 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01425 | | | 0.31 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12255 ave 12255 max 12255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 421470 ave 421470 max 421470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421470 Ave neighs/atom = 492.371 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 : 312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.172 | 6.172 | 6.172 Mbytes Step Temp E_pair E_mol TotEng Press Volume 312 0 -18894.795 0 -18894.795 -119773.47 8037.0624 1312 0 -18895.843 0 -18895.843 -19262.367 8010.1064 Loop time of 15.1796 on 1 procs for 1000 steps with 856 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -18894.7945144 -18895.8430416 -18895.8430416 Force two-norm initial, final = 821.788 0.00569497 Force max component initial, final = 661.888 0.00312854 Final line search alpha, max atom move = 0.0643227 0.000201236 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.483 | 14.483 | 14.483 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17628 | 0.17628 | 0.17628 | 0.0 | 1.16 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5205 | | | 3.43 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12389 ave 12389 max 12389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 421768 ave 421768 max 421768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421768 Ave neighs/atom = 492.72 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 = 7 14 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) = 6.309 | 6.309 | 6.309 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18895.843 0 -18895.843 -19262.367 Loop time of 0 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12417 ave 12417 max 12417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422094 ave 422094 max 422094 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 = 422094 Ave neighs/atom = 493.1 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) = 6.309 | 6.309 | 6.309 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -18895.843 34.65684 69.499966 3.3255596 -19262.367 0.56331166 -57787.04 -0.62528558 -18895.843 2.2024762 487.76007 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12417 ave 12417 max 12417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422094 ave 422094 max 422094 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465804 ave 465804 max 465804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465804 Ave neighs/atom = 544.164 Neighbor list builds = 0 Dangerous builds = 0 -18895.843041594 856 2.20247615301132 This indicates that LAMMPS ran successfully Total wall time: 0:00:19