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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -63.385051 0.0000000) to (44.820000 63.385051 4.9800000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0866666 5.8689862 4.9800000 Created 1294 atoms using lattice units in orthogonal box = (0.0000000 -63.385051 0.0000000) to (44.820000 63.385051 4.9800000) create_atoms CPU = 0.004 seconds 1294 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0866666 5.8689862 4.9800000 Created 1298 atoms using lattice units in orthogonal box = (0.0000000 -63.385051 0.0000000) to (44.820000 63.385051 4.9800000) create_atoms CPU = 0.003 seconds 1298 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 = 13 37 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 0 atoms, new total = 2592 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_612225165948_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 = 13 37 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) = 6.125 | 6.125 | 6.125 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11048.664 0 -11048.664 52126.158 75 0 -11502.127 0 -11502.127 7135.4849 Loop time of 24.7612 on 1 procs for 75 steps with 2592 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 = -11048.6640265602 -11502.11805786 -11502.1272445565 Force two-norm initial, final = 416.88018 0.32332354 Force max component initial, final = 74.249993 0.057325757 Final line search alpha, max atom move = 1.0000000 0.057325757 Iterations, force evaluations = 75 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.665 | 24.665 | 24.665 | 0.0 | 99.61 Neigh | 0.047222 | 0.047222 | 0.047222 | 0.0 | 0.19 Comm | 0.025483 | 0.025483 | 0.025483 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02303 | | | 0.09 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11583.0 ave 11583 max 11583 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: 346816.0 ave 346816 max 346816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346816 Ave neighs/atom = 133.80247 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 = 13 37 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 : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.125 | 6.125 | 6.125 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -11502.127 0 -11502.127 7135.4849 28295.543 79 0 -11502.515 0 -11502.515 354.25435 28397.733 Loop time of 1.09774 on 1 procs for 4 steps with 2592 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11502.1272445564 -11502.5073576932 -11502.5147215118 Force two-norm initial, final = 246.38310 12.545864 Force max component initial, final = 217.06504 11.251977 Final line search alpha, max atom move = 5.3910437e-05 0.00060659899 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0938 | 1.0938 | 1.0938 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005968 | 0.0005968 | 0.0005968 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003305 | | | 0.30 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11562.0 ave 11562 max 11562 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: 346404.0 ave 346404 max 346404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346404 Ave neighs/atom = 133.64352 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 = 13 37 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) = 6.263 | 6.263 | 6.263 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11502.515 0 -11502.515 354.25435 Loop time of 2.192e-06 on 1 procs for 0 steps with 2592 atoms 182.5% 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 | | 2.192e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11541.0 ave 11541 max 11541 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: 346176.0 ave 346176 max 346176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346176 Ave neighs/atom = 133.55556 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 = 13 37 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) = 6.263 | 6.263 | 6.263 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 -11502.515 -11502.515 44.816156 127.17898 4.9823443 354.25435 354.25435 271.28781 636.87472 154.60054 2.3517864 1267.2344 Loop time of 2.653e-06 on 1 procs for 0 steps with 2592 atoms 301.5% 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 | | 2.653e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11541.0 ave 11541 max 11541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173088.0 ave 173088 max 173088 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346176.0 ave 346176 max 346176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346176 Ave neighs/atom = 133.55556 Neighbor list builds = 0 Dangerous builds = 0 2592 -11502.5147215118 eV 2.35178644999937 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:27