LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6239511 3.6239511 3.6239511 Created orthogonal box = (0.0000000 -42.265793 0.0000000) to (21.131084 42.265793 3.6239511) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9720199 4.9720199 3.6239511 Created 274 atoms using lattice units in orthogonal box = (0.0000000 -42.265793 0.0000000) to (21.131084 42.265793 3.6239511) create_atoms CPU = 0.001 seconds 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9720199 4.9720199 3.6239511 Created 274 atoms using lattice units in orthogonal box = (0.0000000 -42.265793 0.0000000) to (21.131084 42.265793 3.6239511) create_atoms CPU = 0.001 seconds 274 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 ghost atom cutoff = 7 binsize = 3.5, bins = 7 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 545 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_427873955970_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 7 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.502 | 4.502 | 4.502 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2232.0535 0 -2232.0535 28924.481 95 0 -2274.6559 0 -2274.6559 7543.7743 Loop time of 5.61433 on 1 procs for 95 steps with 545 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 = -2232.05351422516 -2274.65376942811 -2274.65590659677 Force two-norm initial, final = 43.162925 0.14852356 Force max component initial, final = 11.514149 0.045978524 Final line search alpha, max atom move = 1.0000000 0.045978524 Iterations, force evaluations = 95 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5907 | 5.5907 | 5.5907 | 0.0 | 99.58 Neigh | 0.0084814 | 0.0084814 | 0.0084814 | 0.0 | 0.15 Comm | 0.0083856 | 0.0083856 | 0.0083856 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006753 | | | 0.12 Nlocal: 545.000 ave 545 max 545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775.00 ave 4775 max 4775 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: 72348.0 ave 72348 max 72348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72348 Ave neighs/atom = 132.74862 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 7 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -2274.6559 0 -2274.6559 7543.7743 6473.2612 155 0 -2280.3208 0 -2280.3208 -12599.543 6548.0047 Loop time of 2.11777 on 1 procs for 60 steps with 545 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2274.65590659677 -2280.31941849659 -2280.32076122886 Force two-norm initial, final = 176.90170 4.9923540 Force max component initial, final = 170.63726 3.3812147 Final line search alpha, max atom move = 0.00065363737 0.0022100883 Iterations, force evaluations = 60 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1042 | 2.1042 | 2.1042 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022922 | 0.0022922 | 0.0022922 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01129 | | | 0.53 Nlocal: 545.000 ave 545 max 545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725.00 ave 4725 max 4725 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: 71472.0 ave 71472 max 71472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71472 Ave neighs/atom = 131.14128 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 6 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.640 | 4.640 | 4.640 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2280.3208 0 -2280.3208 -12599.543 Loop time of 1.839e-06 on 1 procs for 0 steps with 545 atoms 217.5% 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 | | 1.839e-06 | | |100.00 Nlocal: 545.000 ave 545 max 545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805.00 ave 4805 max 4805 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: 69558.0 ave 69558 max 69558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69558 Ave neighs/atom = 127.62936 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 6 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.640 | 4.640 | 4.640 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 -2280.3208 -2280.3208 20.424351 84.531586 3.7926408 -12599.543 -12599.543 799.6512 -39247.073 648.79284 2.2930315 313.25491 Loop time of 2.133e-06 on 1 procs for 0 steps with 545 atoms 140.6% 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 | | 2.133e-06 | | |100.00 Nlocal: 545.000 ave 545 max 545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805.00 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34779.0 ave 34779 max 34779 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69558.0 ave 69558 max 69558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69558 Ave neighs/atom = 127.62936 Neighbor list builds = 0 Dangerous builds = 0 545 -2280.32076122886 eV 2.2930315464741 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08