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 = 4.1537001 4.1537001 4.1537001 Created orthogonal box = (0 -82.239066 0) to (50.360937 82.239066 10.174446) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8240539 5.874219 6.7829638 Created 2352 atoms using lattice units in orthogonal box = (0 -82.239066 0) to (50.360937 82.239066 10.174446) create_atoms CPU = 0.001 seconds 2352 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8240539 5.874219 6.7829638 Created 2358 atoms using lattice units in orthogonal box = (0 -82.239066 0) to (50.360937 82.239066 10.174446) create_atoms CPU = 0.001 seconds 2358 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 = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, bins = 12 39 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 8.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 4692 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_463728687265_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 = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, bins = 12 39 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12128.057 0 -12128.057 85990.724 77 0 -14194.17 0 -14194.17 2851.1301 Loop time of 2.34288 on 1 procs for 77 steps with 4692 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 = -12128.0568980186 -14194.1584751287 -14194.1701762081 Force two-norm initial, final = 3004.8644 0.32951304 Force max component initial, final = 480.88369 0.056512602 Final line search alpha, max atom move = 1 0.056512602 Iterations, force evaluations = 77 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2808 | 2.2808 | 2.2808 | 0.0 | 97.35 Neigh | 0.043545 | 0.043545 | 0.043545 | 0.0 | 1.86 Comm | 0.0080404 | 0.0080404 | 0.0080404 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0105 | | | 0.45 Nlocal: 4692 ave 4692 max 4692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13863 ave 13863 max 13863 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: 657264 ave 657264 max 657264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 657264 Ave neighs/atom = 140.08184 Neighbor list builds = 2 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 = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, bins = 12 39 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -14194.17 0 -14194.17 2851.1301 84277.709 80 0 -14194.382 0 -14194.382 138.80503 84434.751 Loop time of 0.0998589 on 1 procs for 3 steps with 4692 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 = -14194.1701762081 -14194.3790513714 -14194.3817280291 Force two-norm initial, final = 268.07641 12.859764 Force max component initial, final = 200.44443 8.6340087 Final line search alpha, max atom move = 0.00010902498 0.00094132261 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098072 | 0.098072 | 0.098072 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028697 | 0.00028697 | 0.00028697 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0015 | | | 1.50 Nlocal: 4692 ave 4692 max 4692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13836 ave 13836 max 13836 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: 657348 ave 657348 max 657348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 657348 Ave neighs/atom = 140.09974 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 = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, bins = 12 39 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65 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) = 11.15 | 11.15 | 11.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14194.382 0 -14194.382 138.80503 Loop time of 5.61e-07 on 1 procs for 0 steps with 4692 atoms 178.3% 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 | | 5.61e-07 | | |100.00 Nlocal: 4692 ave 4692 max 4692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13844 ave 13844 max 13844 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: 657048 ave 657048 max 657048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 657048 Ave neighs/atom = 140.03581 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 = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, bins = 12 39 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65 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) = 11.15 | 11.15 | 11.15 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 -14194.382 -14194.382 50.367624 164.83884 10.169748 138.80503 138.80503 105.73948 164.19238 146.48321 2.6696799 2243.6532 Loop time of 7.61e-07 on 1 procs for 0 steps with 4692 atoms 394.2% 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 | | 7.61e-07 | | |100.00 Nlocal: 4692 ave 4692 max 4692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13844 ave 13844 max 13844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328524 ave 328524 max 328524 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 657048 ave 657048 max 657048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 657048 Ave neighs/atom = 140.03581 Neighbor list builds = 0 Dangerous builds = 0 4692 -14194.3817280291 eV 2.66967987597734 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02