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 = 4.0635539 4.0635539 4.0635539 Created orthogonal box = (0 -42.618913 0) to (52.197295 42.618913 9.9536336) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6432921 6.1991146 6.6357557 Created 1315 atoms using lattice units in orthogonal box = (0 -42.618913 0) to (52.197295 42.618913 9.9536336) create_atoms CPU = 0.001 seconds 1315 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6432921 6.1991146 6.6357557 Created 1321 atoms using lattice units in orthogonal box = (0 -42.618913 0) to (52.197295 42.618913 9.9536336) create_atoms CPU = 0.001 seconds 1321 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 14 23 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 7.618764085891188 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 2629 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_115316750986_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: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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 5.985 | 5.985 | 5.985 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6640.4783 0 -6640.4783 63358.656 95 0 -7744.1713 0 -7744.1713 3891.5982 Loop time of 1.97704 on 1 procs for 95 steps with 2629 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 = -6640.47830221998 -7744.16450915161 -7744.17134502439 Force two-norm initial, final = 1181.2021 0.24233619 Force max component initial, final = 214.23005 0.054555221 Final line search alpha, max atom move = 0.4834468 0.026374547 Iterations, force evaluations = 95 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9228 | 1.9228 | 1.9228 | 0.0 | 97.25 Neigh | 0.042921 | 0.042921 | 0.042921 | 0.0 | 2.17 Comm | 0.0048729 | 0.0048729 | 0.0048729 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006487 | | | 0.33 Nlocal: 2629 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7379 ave 7379 max 7379 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: 327298 ave 327298 max 327298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327298 Ave neighs/atom = 124.49525 Neighbor list builds = 4 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.983 | 5.983 | 5.983 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -7744.1713 0 -7744.1713 3891.5982 44285.547 101 0 -7744.676 0 -7744.676 -145.51462 44464.859 Loop time of 0.0932494 on 1 procs for 6 steps with 2629 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 = -7744.17134502439 -7744.67425927575 -7744.6760097842 Force two-norm initial, final = 219.66191 7.9606217 Force max component initial, final = 199.20212 6.0312988 Final line search alpha, max atom move = 9.1602282e-05 0.00055248073 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091933 | 0.091933 | 0.091933 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020167 | 0.00020167 | 0.00020167 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001114 | | | 1.20 Nlocal: 2629 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7373 ave 7373 max 7373 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: 328554 ave 328554 max 328554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328554 Ave neighs/atom = 124.97299 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 6.216 | 6.216 | 6.216 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7744.676 0 -7744.676 -145.51462 Loop time of 7.12e-07 on 1 procs for 0 steps with 2629 atoms 140.4% 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 | | 7.12e-07 | | |100.00 Nlocal: 2629 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7363 ave 7363 max 7363 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: 322658 ave 322658 max 322658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322658 Ave neighs/atom = 122.73032 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 6.216 | 6.216 | 6.216 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 -7744.676 -7744.676 52.210197 85.69052 9.9386825 -145.51462 -145.51462 -183.10601 -36.441985 -216.99586 2.6338214 1855.9317 Loop time of 5.01e-07 on 1 procs for 0 steps with 2629 atoms 199.6% 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 | | 5.01e-07 | | |100.00 Nlocal: 2629 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7363 ave 7363 max 7363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161329 ave 161329 max 161329 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322658 ave 322658 max 322658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322658 Ave neighs/atom = 122.73032 Neighbor list builds = 0 Dangerous builds = 0 2629 -7744.6760097842 eV 2.63382135052539 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02