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 = 3.6203867 3.6203867 3.6203867 Created orthogonal box = (0.0000000 -61.865195 0.0000000) to (30.932598 61.865195 3.6203867) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6610763 4.6610763 3.6203867 Created 583 atoms using lattice units in orthogonal box = (0.0000000 -61.865195 0.0000000) to (30.932598 61.865195 3.6203867) create_atoms CPU = 0.005 seconds 583 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6610763 4.6610763 3.6203867 Created 585 atoms using lattice units in orthogonal box = (0.0000000 -61.865195 0.0000000) to (30.932598 61.865195 3.6203867) create_atoms CPU = 0.004 seconds 585 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 = 11 42 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 1 atoms, new total = 1167 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_390178379548_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 ghost atom cutoff = 6 binsize = 3, bins = 11 42 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) = 4.626 | 4.626 | 4.626 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3996.7438 0 -3996.7438 26556.576 26 0 -4118.3069 0 -4118.3069 5454.2304 Loop time of 2.1207 on 1 procs for 26 steps with 1167 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 = -3996.7437895078 -4118.30399218323 -4118.30689676884 Force two-norm initial, final = 170.17874 0.17897256 Force max component initial, final = 55.637114 0.051848230 Final line search alpha, max atom move = 1.0000000 0.051848230 Iterations, force evaluations = 26 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1078 | 2.1078 | 2.1078 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062677 | 0.0062677 | 0.0062677 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00663 | | | 0.31 Nlocal: 1167.00 ave 1167 max 1167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921.00 ave 5921 max 5921 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: 90820.0 ave 90820 max 90820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90820 Ave neighs/atom = 77.823479 Neighbor list builds = 0 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 ghost atom cutoff = 6 binsize = 3, bins = 11 42 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -4118.3069 0 -4118.3069 5454.2304 13856.315 33 0 -4118.5205 0 -4118.5205 -209.55073 13910.753 Loop time of 0.425843 on 1 procs for 7 steps with 1167 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4118.30689676884 -4118.52002255192 -4118.52054011349 Force two-norm initial, final = 92.636828 3.3995268 Force max component initial, final = 82.675015 2.8233930 Final line search alpha, max atom move = 0.00036416297 0.0010281752 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42023 | 0.42023 | 0.42023 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011347 | 0.0011347 | 0.0011347 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004482 | | | 1.05 Nlocal: 1167.00 ave 1167 max 1167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5901.00 ave 5901 max 5901 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: 90404.0 ave 90404 max 90404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90404 Ave neighs/atom = 77.467009 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 = 11 42 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.764 | 4.764 | 4.764 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4118.5205 0 -4118.5205 -209.55073 Loop time of 7.467e-06 on 1 procs for 0 steps with 1167 atoms 267.8% 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 | | 7.467e-06 | | |100.00 Nlocal: 1167.00 ave 1167 max 1167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5901.00 ave 5901 max 5901 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: 90324.0 ave 90324 max 90324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90324 Ave neighs/atom = 77.398458 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 = 11 42 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.764 | 4.764 | 4.764 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 -4118.5205 -4118.5205 30.921787 124.47886 3.6140193 -209.55073 -209.55073 -141.80757 -162.23116 -324.61348 2.2550983 483.01883 Loop time of 7.046e-06 on 1 procs for 0 steps with 1167 atoms 241.3% 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 | | 7.046e-06 | | |100.00 Nlocal: 1167.00 ave 1167 max 1167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5901.00 ave 5901 max 5901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45162.0 ave 45162 max 45162 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90324.0 ave 90324 max 90324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90324 Ave neighs/atom = 77.398458 Neighbor list builds = 0 Dangerous builds = 0 1167 -4118.52054011349 eV 2.25509832719637 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03