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 = 2.8553125 2.8553125 2.8553125 Created orthogonal box = (0.0000000 -36.565842 0.0000000) to (18.282921 36.565842 2.8553125) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0133241 4.0133241 2.8553125 Created 164 atoms using lattice units in orthogonal box = (0.0000000 -36.565842 0.0000000) to (18.282921 36.565842 2.8553125) create_atoms CPU = 0.000 seconds 164 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0133241 4.0133241 2.8553125 Created 165 atoms using lattice units in orthogonal box = (0.0000000 -36.565842 0.0000000) to (18.282921 36.565842 2.8553125) create_atoms CPU = 0.000 seconds 165 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 21 1 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 329 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_143977152728_005#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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.447 | 4.447 | 4.447 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1194.6812 0 -1194.6812 111290.31 30 0 -1314.2294 0 -1314.2294 9732.0557 Loop time of 0.156351 on 1 procs for 30 steps with 329 atoms 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1194.68121665795 -1314.22808525528 -1314.22939764298 Force two-norm initial, final = 418.64140 0.11904566 Force max component initial, final = 198.38623 0.029961256 Final line search alpha, max atom move = 1.0000000 0.029961256 Iterations, force evaluations = 30 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15299 | 0.15299 | 0.15299 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020193 | 0.0020193 | 0.0020193 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001337 | | | 0.86 Nlocal: 329.000 ave 329 max 329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3937.00 ave 3937 max 3937 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: 45006.0 ave 45006 max 45006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45006 Ave neighs/atom = 136.79635 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.447 | 4.447 | 4.447 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -1314.2294 0 -1314.2294 9732.0557 3817.7264 38 0 -1314.3874 0 -1314.3874 -420.63109 3840.2779 Loop time of 0.0310433 on 1 procs for 8 steps with 329 atoms 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.22939764298 -1314.38608534111 -1314.38736891197 Force two-norm initial, final = 49.360434 1.8456790 Force max component initial, final = 46.316780 1.3087915 Final line search alpha, max atom move = 0.00055378675 0.00072479140 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029541 | 0.029541 | 0.029541 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001211 | | | 3.90 Nlocal: 329.000 ave 329 max 329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3943.00 ave 3943 max 3943 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: 45444.0 ave 45444 max 45444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45444 Ave neighs/atom = 138.12766 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.585 | 4.585 | 4.585 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1314.3874 0 -1314.3874 -420.63109 Loop time of 1.59e-06 on 1 procs for 0 steps with 329 atoms 125.8% 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 | | 1.59e-06 | | |100.00 Nlocal: 329.000 ave 329 max 329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3945.00 ave 3945 max 3945 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: 45232.0 ave 45232 max 45232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45232 Ave neighs/atom = 137.48328 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.585 | 4.585 | 4.585 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 -1314.3874 -1314.3874 18.285112 73.671881 2.8507772 -420.63109 -420.63109 -482.257 -234.47146 -545.1648 2.2625064 103.59455 Loop time of 1.515e-06 on 1 procs for 0 steps with 329 atoms 132.0% 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 | | 1.515e-06 | | |100.00 Nlocal: 329.000 ave 329 max 329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3945.00 ave 3945 max 3945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22616.0 ave 22616 max 22616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45232.0 ave 45232 max 45232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45232 Ave neighs/atom = 137.48328 Neighbor list builds = 0 Dangerous builds = 0 329 -1314.38736891197 eV 2.26250642740834 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00