LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6084290 3.6084290 3.6084290 Created orthogonal box = (0.0000000 -36.446955 0.0000000) to (25.769338 36.446955 5.1030893) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5475302 5.7166034 5.1030893 Created 410 atoms create_atoms CPU = 0.001 seconds 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5475302 5.7166034 5.1030893 Created 410 atoms create_atoms CPU = 0.000 seconds 410 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 ghost atom cutoff = 6 binsize = 3, bins = 9 25 2 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 806 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.537 | 4.537 | 4.537 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3385.3156 0 -3385.3156 1611.5823 52 0 -3413.0563 0 -3413.0563 -13785.209 Loop time of 1.55575 on 1 procs for 52 steps with 806 atoms 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3385.31558727612 -3413.05327444435 -3413.05633444764 Force two-norm initial, final = 28.926234 0.17058313 Force max component initial, final = 8.3187503 0.049475693 Final line search alpha, max atom move = 1.0000000 0.049475693 Iterations, force evaluations = 52 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5294 | 1.5294 | 1.5294 | 0.0 | 98.31 Neigh | 0.0021535 | 0.0021535 | 0.0021535 | 0.0 | 0.14 Comm | 0.022344 | 0.022344 | 0.022344 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00185 | | | 0.12 Nlocal: 806.000 ave 806 max 806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635.00 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62060.0 ave 62060 max 62060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62060 Ave neighs/atom = 76.997519 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -3413.0563 0 -3413.0563 -13785.209 9585.7848 64 0 -3413.6237 0 -3413.6237 -926.80876 9510.1285 Loop time of 0.208663 on 1 procs for 12 steps with 806 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 = -3413.05633444764 -3413.62341012775 -3413.62366582224 Force two-norm initial, final = 122.83099 0.56860038 Force max component initial, final = 114.30311 0.34180223 Final line search alpha, max atom move = 0.00092189264 0.00031510497 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20712 | 0.20712 | 0.20712 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000296 | 0.000296 | 0.000296 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001248 | | | 0.60 Nlocal: 806.000 ave 806 max 806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3620.00 ave 3620 max 3620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61708.0 ave 61708 max 61708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61708 Ave neighs/atom = 76.560794 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 ghost atom cutoff = 6 binsize = 3, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.676 | 4.676 | 4.676 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3413.6237 0 -3413.6237 -926.80876 Loop time of 2e-06 on 1 procs for 0 steps with 806 atoms 100.0% 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 | | 2e-06 | | |100.00 Nlocal: 806.000 ave 806 max 806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3673.00 ave 3673 max 3673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61864.0 ave 61864 max 61864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61864 Ave neighs/atom = 76.754342 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) = 4.676 | 4.676 | 4.676 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 -3413.6237 -3413.6237 25.480181 72.893911 5.1202672 -926.80876 -926.80876 -28.236155 -2694.4127 -57.777444 2.2783671 845.37172 Loop time of 2.3e-06 on 1 procs for 0 steps with 806 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 806.000 ave 806 max 806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3673.00 ave 3673 max 3673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30932.0 ave 30932 max 30932 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61864.0 ave 61864 max 61864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61864 Ave neighs/atom = 76.754342 Neighbor list builds = 0 Dangerous builds = 0 806 -3413.62366582224 eV 2.27836710278692 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01