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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -53.439378 0.0000000) to (43.633069 53.439378 8.8453488) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3794195 5.1243239 5.8968992 Created 1750 atoms using lattice units in orthogonal box = (0.0000000 -53.439378 0.0000000) to (43.633069 53.439378 8.8453488) create_atoms CPU = 0.002 seconds 1750 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3794195 5.1243239 5.8968992 Created 1758 atoms using lattice units in orthogonal box = (0.0000000 -53.439378 0.0000000) to (43.633069 53.439378 8.8453488) create_atoms CPU = 0.002 seconds 1758 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 14 33 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3508 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_179420363944_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 14 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 6.079 | 6.079 | 6.079 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14220.622 0 -14220.622 48145.6 79 0 -14834.27 0 -14834.27 9467.1036 Loop time of 21.5573 on 1 procs for 79 steps with 3508 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 = -14220.6218765896 -14834.2550642234 -14834.2696145999 Force two-norm initial, final = 424.20512 0.55147141 Force max component initial, final = 51.326456 0.093297295 Final line search alpha, max atom move = 1.0000000 0.093297295 Iterations, force evaluations = 79 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.446 | 21.446 | 21.446 | 0.0 | 99.48 Neigh | 0.073062 | 0.073062 | 0.073062 | 0.0 | 0.34 Comm | 0.01559 | 0.01559 | 0.01559 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02291 | | | 0.11 Nlocal: 3508.00 ave 3508 max 3508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242.00 ave 9242 max 9242 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: 306144.0 ave 306144 max 306144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306144 Ave neighs/atom = 87.270239 Neighbor list builds = 3 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 14 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.082 | 6.082 | 6.082 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -14834.27 0 -14834.27 9467.1036 41249.825 83 0 -14834.988 0 -14834.988 0.65052486 41476.315 Loop time of 1.14356 on 1 procs for 4 steps with 3508 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 = -14834.2696145999 -14834.9748286652 -14834.9875957574 Force two-norm initial, final = 426.43874 3.1176282 Force max component initial, final = 292.53201 2.3642845 Final line search alpha, max atom move = 3.8369006e-05 9.0715245e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1398 | 1.1398 | 1.1398 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050741 | 0.00050741 | 0.00050741 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003238 | | | 0.28 Nlocal: 3508.00 ave 3508 max 3508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232.00 ave 9232 max 9232 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: 306346.0 ave 306346 max 306346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306346 Ave neighs/atom = 87.327822 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 14 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.220 | 6.220 | 6.220 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14834.988 0 -14834.988 0.65052486 Loop time of 2.145e-06 on 1 procs for 0 steps with 3508 atoms 233.1% 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 | | 2.145e-06 | | |100.00 Nlocal: 3508.00 ave 3508 max 3508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9229.00 ave 9229 max 9229 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: 305924.0 ave 305924 max 305924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305924 Ave neighs/atom = 87.207526 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 14 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.220 | 6.220 | 6.220 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 -14834.988 -14834.988 43.673396 107.01869 8.8740845 0.65052486 0.65052486 -73.873969 91.448836 -15.623292 2.2144712 2211.4871 Loop time of 2.377e-06 on 1 procs for 0 steps with 3508 atoms 252.4% 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 | | 2.377e-06 | | |100.00 Nlocal: 3508.00 ave 3508 max 3508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9229.00 ave 9229 max 9229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152962.0 ave 152962 max 152962 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305924.0 ave 305924 max 305924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305924 Ave neighs/atom = 87.207526 Neighbor list builds = 0 Dangerous builds = 0 3508 -14834.9875957574 eV 2.21447124637197 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23