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 = 4.097744 4.097744 4.097744 Created orthogonal box = (0 -78.394458 0) to (45.261062 78.394458 7.0975008) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6778615 5.9973902 7.0975008 Created 1464 atoms using lattice units in orthogonal box = (0 -78.394458 0) to (45.261062 78.394458 7.0975008) create_atoms CPU = 0.001 seconds 1464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6778615 5.9973902 7.0975008 Created 1466 atoms using lattice units in orthogonal box = (0 -78.394458 0) to (45.261062 78.394458 7.0975008) create_atoms CPU = 0.001 seconds 1466 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 = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 11 35 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 8.98338 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2930 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_137719994600_004#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 = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 11 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 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) = 10.89 | 10.89 | 10.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7693.9235 0 -7693.9235 26451.479 172 0 -8227.4547 0 -8227.4547 4001.0139 Loop time of 2.36647 on 1 procs for 172 steps with 2930 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 = -7693.92353784555 -8227.4478424284 -8227.45469205504 Force two-norm initial, final = 578.42014 0.29303692 Force max component initial, final = 121.24976 0.02966945 Final line search alpha, max atom move = 1 0.02966945 Iterations, force evaluations = 172 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2304 | 2.2304 | 2.2304 | 0.0 | 94.25 Neigh | 0.10722 | 0.10722 | 0.10722 | 0.0 | 4.53 Comm | 0.015715 | 0.015715 | 0.015715 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01309 | | | 0.55 Nlocal: 2930 ave 2930 max 2930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13776 ave 13776 max 13776 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: 514556 ave 514556 max 514556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514556 Ave neighs/atom = 175.61638 Neighbor list builds = 7 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 = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 11 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.89 | 10.89 | 10.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 172 0 -8227.4547 0 -8227.4547 4001.0139 50366.937 176 0 -8227.7662 0 -8227.7662 5.1499033 50563.858 Loop time of 0.05501 on 1 procs for 4 steps with 2930 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 = -8227.45469205504 -8227.76527643908 -8227.76618893238 Force two-norm initial, final = 230.6179 1.4426141 Force max component initial, final = 187.22354 1.2621612 Final line search alpha, max atom move = 8.5053299e-05 0.00010735098 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053332 | 0.053332 | 0.053332 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003426 | 0.0003426 | 0.0003426 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001335 | | | 2.43 Nlocal: 2930 ave 2930 max 2930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13773 ave 13773 max 13773 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: 514572 ave 514572 max 514572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514572 Ave neighs/atom = 175.62184 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 = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 11 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 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) = 10.55 | 10.55 | 10.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8227.7662 0 -8227.7662 5.1499033 Loop time of 6.81e-07 on 1 procs for 0 steps with 2930 atoms 146.8% 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 | | 6.81e-07 | | |100.00 Nlocal: 2930 ave 2930 max 2930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13757 ave 13757 max 13757 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: 514176 ave 514176 max 514176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514176 Ave neighs/atom = 175.48669 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 = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 11 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 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) = 10.55 | 10.55 | 10.55 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 -8227.7662 -8227.7662 45.277614 157.21627 7.1032843 5.1499033 5.1499033 -18.340845 -6.2351263 40.025681 2.6262534 1424.9167 Loop time of 6.31e-07 on 1 procs for 0 steps with 2930 atoms 317.0% 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 | | 6.31e-07 | | |100.00 Nlocal: 2930 ave 2930 max 2930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13757 ave 13757 max 13757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257088 ave 257088 max 257088 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514176 ave 514176 max 514176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514176 Ave neighs/atom = 175.48669 Neighbor list builds = 0 Dangerous builds = 0 2930 -8227.76618893237 eV 2.62625344801317 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02