LAMMPS (23 Jun 2022) 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 = 4.1529443 4.1529443 4.1529443 Created orthogonal box = (0 -46.431329 0) to (22.746613 46.431329 10.172595) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0657635 5.5717595 6.7817297 Created 600 atoms using lattice units in orthogonal box = (0 -46.431329 0) to (22.746613 46.431329 10.172595) create_atoms CPU = 0.000 seconds 600 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0657635 5.5717595 6.7817297 Created 612 atoms using lattice units in orthogonal box = (0 -46.431329 0) to (22.746613 46.431329 10.172595) create_atoms CPU = 0.000 seconds 612 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, bins = 6 24 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 7.75 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1200 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_946831081299_000#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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, bins = 6 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.75 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) = 4.997 | 4.997 | 4.997 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3361.0937 0 -3361.0937 65352.071 18 0 -3622.8159 0 -3622.8159 10574.433 Loop time of 0.085091 on 1 procs for 18 steps with 1200 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3361.09370854597 -3622.8135211122 -3622.81594421076 Force two-norm initial, final = 378.42049 0.10961432 Force max component initial, final = 54.553091 0.012548594 Final line search alpha, max atom move = 1 0.012548594 Iterations, force evaluations = 18 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083977 | 0.083977 | 0.083977 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005733 | 0.0005733 | 0.0005733 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005406 | | | 0.64 Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4898 ave 4898 max 4898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104952 ave 104952 max 104952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104952 Ave neighs/atom = 87.46 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, bins = 6 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.75 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.997 | 4.997 | 4.997 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -3622.8159 0 -3622.8159 10574.433 21487.683 29 0 -3623.76 0 -3623.76 413.79226 21634.255 Loop time of 0.0399283 on 1 procs for 11 steps with 1200 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3622.81594421077 -3623.75712802813 -3623.75995848167 Force two-norm initial, final = 261.82016 10.026181 Force max component initial, final = 215.28425 7.5495354 Final line search alpha, max atom move = 0.0001614723 0.0012190409 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034033 | 0.034033 | 0.034033 | 0.0 | 85.24 Neigh | 0.0045541 | 0.0045541 | 0.0045541 | 0.0 | 11.41 Comm | 0.00027297 | 0.00027297 | 0.00027297 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001068 | | | 2.67 Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4898 ave 4898 max 4898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109392 ave 109392 max 109392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109392 Ave neighs/atom = 91.16 Neighbor list builds = 1 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, bins = 6 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.75 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) = 5.195 | 5.195 | 5.195 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3623.76 0 -3623.76 413.79226 Loop time of 4.71e-07 on 1 procs for 0 steps with 1200 atoms 212.3% 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 | | 4.71e-07 | | |100.00 Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4898 ave 4898 max 4898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109176 ave 109176 max 109176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109176 Ave neighs/atom = 90.98 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, bins = 6 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.75 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) = 5.195 | 5.195 | 5.195 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 -3623.76 -3623.76 22.703072 93.828733 10.155972 413.79226 413.79226 278.4777 564.91535 397.98373 2.6711824 988.60439 Loop time of 5.11e-07 on 1 procs for 0 steps with 1200 atoms 195.7% 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 | | 5.11e-07 | | |100.00 Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4898 ave 4898 max 4898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54588 ave 54588 max 54588 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109176 ave 109176 max 109176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109176 Ave neighs/atom = 90.98 Neighbor list builds = 0 Dangerous builds = 0 1200 -3623.75995848167 eV 2.67118244794847 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00