LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61494 3.61494 3.61494 Created orthogonal box = (0 -43.6831 0) to (53.4962 43.6831 8.85476) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12977 5.38514 5.90317 Created 1756 atoms create_atoms CPU = 0.000481844 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12977 5.38514 5.90317 Created 1756 atoms create_atoms CPU = 0.0003829 secs 1756 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 13 21 3 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: full, newton off, cut 8.39534 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 68 atoms, new total = 3444 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.502 | 7.502 | 7.502 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12089.549 0 -12089.549 -3824.1413 146 0 -12158.728 0 -12158.728 -13063.36 Loop time of 4.04094 on 1 procs for 146 steps with 3444 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12089.5489849 -12158.7174073 -12158.7282466 Force two-norm initial, final = 39.9369 0.325834 Force max component initial, final = 7.10064 0.0743115 Final line search alpha, max atom move = 1 0.0743115 Iterations, force evaluations = 146 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9372 | 3.9372 | 3.9372 | 0.0 | 97.43 Neigh | 0.062636 | 0.062636 | 0.062636 | 0.0 | 1.55 Comm | 0.02108 | 0.02108 | 0.02108 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02 | | | 0.50 Nlocal: 3444 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12160 ave 12160 max 12160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687328 ave 687328 max 687328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687328 Ave neighs/atom = 199.573 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.884 | 7.884 | 7.884 Mbytes Step Temp E_pair E_mol TotEng Press Volume 146 0 -12158.728 0 -12158.728 -13063.36 41385.002 152 0 -12160.35 0 -12160.35 -578.18264 41010.146 Loop time of 0.123477 on 1 procs for 6 steps with 3444 atoms 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12158.7282466 -12160.3433012 -12160.3496769 Force two-norm initial, final = 501.311 9.08914 Force max component initial, final = 376.91 8.33169 Final line search alpha, max atom move = 5.0075e-05 0.00041721 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12052 | 0.12052 | 0.12052 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002389 | | | 1.93 Nlocal: 3444 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11945 ave 11945 max 11945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687684 ave 687684 max 687684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687684 Ave neighs/atom = 199.676 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 pair build: full/bin/atomonly stencil: full/bin/3d 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) = 8.02 | 8.02 | 8.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12160.35 0 -12160.35 -578.18264 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3444 atoms 0.0% CPU use with 1 MPI tasks x 1 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: 3444 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12108 ave 12108 max 12108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 689566 ave 689566 max 689566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689566 Ave neighs/atom = 200.222 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.02 | 8.02 | 8.02 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -12160.35 -12160.35 53.200242 87.366179 8.8233675 -578.18264 -578.18264 139.58636 -2198.4812 324.34692 2.3149479 1916.8272 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3444 atoms 0.0% CPU use with 1 MPI tasks x 1 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: 3444 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12108 ave 12108 max 12108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344783 ave 344783 max 344783 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 689566 ave 689566 max 689566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689566 Ave neighs/atom = 200.222 Neighbor list builds = 0 Dangerous builds = 0 3444 -12160.3496769213 eV 2.31494794710285 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04