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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -40.0186 0) to (49.0085 40.0186 8.11194) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.69945 4.93339 5.40796 Created 1757 atoms create_atoms CPU = 0.000424862 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.69945 4.93339 5.40796 Created 1757 atoms create_atoms CPU = 0.000401974 secs 1757 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 22 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 70 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 7.494 | 7.494 | 7.494 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13118.002 0 -13118.002 27147.094 371 0 -13533.489 0 -13533.489 290817.84 Loop time of 14.1573 on 1 procs for 371 steps with 3444 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13118.0018595 -13533.4762276 -13533.4893778 Force two-norm initial, final = 218.074 0.738208 Force max component initial, final = 28.5074 0.0597112 Final line search alpha, max atom move = 0.592633 0.0353868 Iterations, force evaluations = 371 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.97 | 13.97 | 13.97 | 0.0 | 98.68 Neigh | 0.081368 | 0.081368 | 0.081368 | 0.0 | 0.57 Comm | 0.053947 | 0.053947 | 0.053947 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05184 | | | 0.37 Nlocal: 3444 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11687 ave 11687 max 11687 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: 668472 ave 668472 max 668472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668472 Ave neighs/atom = 194.098 Neighbor list builds = 5 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 : 371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.494 | 7.494 | 7.494 Mbytes Step Temp E_pair E_mol TotEng Press Volume 371 0 -13533.489 0 -13533.489 290817.84 31819.12 460 0 -13728.436 0 -13728.436 15986.681 34960.848 Loop time of 1.81893 on 1 procs for 89 steps with 3444 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13533.4893778 -13728.4241158 -13728.4364455 Force two-norm initial, final = 7393.79 31.1004 Force max component initial, final = 5657.95 24.567 Final line search alpha, max atom move = 6.05323e-05 0.0014871 Iterations, force evaluations = 89 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7302 | 1.7302 | 1.7302 | 0.0 | 95.12 Neigh | 0.051564 | 0.051564 | 0.051564 | 0.0 | 2.83 Comm | 0.0068371 | 0.0068371 | 0.0068371 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0303 | | | 1.67 Nlocal: 3444 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11312 ave 11312 max 11312 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: 601400 ave 601400 max 601400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601400 Ave neighs/atom = 174.623 Neighbor list builds = 3 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 15 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 7.627 | 7.627 | 7.627 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13728.436 0 -13728.436 15986.681 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: 11295 ave 11295 max 11295 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: 594924 ave 594924 max 594924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594924 Ave neighs/atom = 172.742 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) = 7.627 | 7.627 | 7.627 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 -13728.436 -13728.436 52.910523 80.037172 8.2555909 15986.681 15986.681 34.143271 46780.112 1145.7884 2.1832349 6910.1757 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: 11295 ave 11295 max 11295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 297462 ave 297462 max 297462 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 594924 ave 594924 max 594924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594924 Ave neighs/atom = 172.742 Neighbor list builds = 0 Dangerous builds = 0 3444 -13728.4364455141 eV 2.18323487207422 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16