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 = 3.52221 3.52221 3.52221 Created orthogonal box = (0 -69.7397 0) to (42.7045 69.7397 8.62762) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.93862 4.98116 5.75175 Created 2356 atoms create_atoms CPU = 0.000959158 secs 2356 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.93862 4.98116 5.75175 Created 2356 atoms create_atoms CPU = 0.000793934 secs 2356 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 13 43 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 4678 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 13 43 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 11.41 | 11.41 | 11.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -26942.526 0 -26942.526 260.70854 15 0 -26974 0 -26974 -1228.1343 Loop time of 46.8196 on 1 procs for 15 steps with 4678 atoms 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -26942.525962 -26973.9802307 -26973.9997061 Force two-norm initial, final = 30.4201 0.434157 Force max component initial, final = 4.60294 0.0427825 Final line search alpha, max atom move = 0.469121 0.0200702 Iterations, force evaluations = 15 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.795 | 46.795 | 46.795 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021893 | 0.021893 | 0.021893 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002402 | | | 0.01 Nlocal: 4678 ave 4678 max 4678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12587 ave 12587 max 12587 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: 618360 ave 618360 max 618360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618360 Ave neighs/atom = 132.185 Neighbor list builds = 0 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 : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.41 | 11.41 | 11.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15 0 -26974 0 -26974 -1228.1343 51389.605 16 0 -26974.013 0 -26974.013 -105.24429 51358.968 Loop time of 5.5243 on 1 procs for 1 steps with 4678 atoms 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -26973.9997061 -26973.9997061 -26974.0130711 Force two-norm initial, final = 60.5494 6.7676 Force max component initial, final = 53.213 5.84099 Final line search alpha, max atom move = 1.87924e-05 0.000109766 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5233 | 5.5233 | 5.5233 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007939 | | | 0.01 Nlocal: 4678 ave 4678 max 4678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12584 ave 12584 max 12584 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: 602150 ave 602150 max 602150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602150 Ave neighs/atom = 128.72 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 13 43 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 10.93 | 10.93 | 10.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -26974.013 0 -26974.013 -105.24429 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4678 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 | | 1.907e-06 | | |100.00 Nlocal: 4678 ave 4678 max 4678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12584 ave 12584 max 12584 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: 603410 ave 603410 max 603410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603410 Ave neighs/atom = 128.989 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) = 10.93 | 10.93 | 10.93 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 -26974.013 -26974.013 42.695577 139.47948 8.6242849 -105.24429 -105.24429 182.17524 -392.19942 -105.70868 2.202762 1679.1705 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4678 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 | | 1.907e-06 | | |100.00 Nlocal: 4678 ave 4678 max 4678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12584 ave 12584 max 12584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 301705 ave 301705 max 301705 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603410 ave 603410 max 603410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603410 Ave neighs/atom = 128.989 Neighbor list builds = 0 Dangerous builds = 0 4678 -13259.6932447854 eV 2.20276201421049 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:59