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 = 4.9497475 4.9497475 4.9497475 Created orthogonal box = (0 -75.392307 0) to (37.696154 75.392307 4.9497475) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4993368 6.4993368 4.9497475 Created 464 atoms using lattice units in orthogonal box = (0 -75.392307 0) to (37.696154 75.392307 4.9497475) create_atoms CPU = 0.000 seconds 464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4993368 6.4993368 4.9497475 Created 466 atoms using lattice units in orthogonal box = (0 -75.392307 0) to (37.696154 75.392307 4.9497475) create_atoms CPU = 0.000 seconds 466 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 41 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 930 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_162736908871_002#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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.57 | 4.57 | 4.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1716.1844 0 -1716.1844 17283.903 41 0 -1891.1676 0 -1891.1676 3487.7238 Loop time of 0.799325 on 1 procs for 41 steps with 930 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 = -1716.18438786136 -1891.16624074338 -1891.16763454386 Force two-norm initial, final = 316.58659 0.068378013 Force max component initial, final = 141.83639 0.023336133 Final line search alpha, max atom move = 1 0.023336133 Iterations, force evaluations = 41 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79692 | 0.79692 | 0.79692 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013453 | 0.0013453 | 0.0013453 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001064 | | | 0.13 Nlocal: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5510 ave 5510 max 5510 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: 50540 ave 50540 max 50540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50540 Ave neighs/atom = 54.344086 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -1891.1676 0 -1891.1676 3487.7238 28134.365 52 0 -1891.5429 0 -1891.5429 -105.97232 28339.759 Loop time of 0.169922 on 1 procs for 11 steps with 930 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1891.16763454386 -1891.5424308546 -1891.54293814257 Force two-norm initial, final = 111.77722 3.7282095 Force max component initial, final = 89.711305 3.3603198 Final line search alpha, max atom move = 0.0005304501 0.001782482 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16619 | 0.16619 | 0.16619 | 0.0 | 97.80 Neigh | 0.0022019 | 0.0022019 | 0.0022019 | 0.0 | 1.30 Comm | 0.00033733 | 0.00033733 | 0.00033733 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001194 | | | 0.70 Nlocal: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5480 ave 5480 max 5480 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: 50072 ave 50072 max 50072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50072 Ave neighs/atom = 53.84086 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.779 | 4.779 | 4.779 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1891.5429 0 -1891.5429 -105.97232 Loop time of 5.11e-07 on 1 procs for 0 steps with 930 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: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5480 ave 5480 max 5480 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: 50072 ave 50072 max 50072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50072 Ave neighs/atom = 53.84086 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.779 | 4.779 | 4.779 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 -1891.5429 -1891.5429 37.676756 152.30258 4.9387311 -105.97232 -105.97232 -62.715855 -65.649645 -189.55147 3.1293839 841.63832 Loop time of 4.91e-07 on 1 procs for 0 steps with 930 atoms 203.7% 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 | | 4.91e-07 | | |100.00 Nlocal: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5480 ave 5480 max 5480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50072 ave 50072 max 50072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50072 Ave neighs/atom = 53.84086 Neighbor list builds = 0 Dangerous builds = 0 930 -1891.54293814257 eV 3.12938393743257 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01