LAMMPS (2 Aug 2023 - Update 1) 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 = 2.8659524 2.8659524 2.8659524 Created orthogonal box = (0 -41.728897 0) to (20.864449 41.728897 2.8659524) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.5430196 3.5430196 2.8659524 Created 212 atoms using lattice units in orthogonal box = (0 -41.728897 0) to (20.864449 41.728897 2.8659524) create_atoms CPU = 0.000 seconds 212 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.5430196 3.5430196 2.8659524 Created 213 atoms using lattice units in orthogonal box = (0 -41.728897 0) to (20.864449 41.728897 2.8659524) create_atoms CPU = 0.000 seconds 213 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 5 17 1 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 425 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_870117231765_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 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 5 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.909 | 4.909 | 4.909 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1213.7537 0 -1213.7537 272953.55 65 0 -1813.6627 0 -1813.6627 14040.881 Loop time of 0.538391 on 1 procs for 65 steps with 425 atoms 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1213.75365453595 -1813.66103480045 -1813.66268798106 Force two-norm initial, final = 1752.9772 0.13676743 Force max component initial, final = 654.55109 0.04154221 Final line search alpha, max atom move = 1 0.04154221 Iterations, force evaluations = 65 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53089 | 0.53089 | 0.53089 | 0.0 | 98.61 Neigh | 0.0027765 | 0.0027765 | 0.0027765 | 0.0 | 0.52 Comm | 0.003528 | 0.003528 | 0.003528 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001195 | | | 0.22 Nlocal: 425 ave 425 max 425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7703 ave 7703 max 7703 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: 140284 ave 140284 max 140284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140284 Ave neighs/atom = 330.08 Neighbor list builds = 1 Dangerous builds = 0 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 5 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 4.909 | 4.909 | 4.909 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -1813.6627 0 -1813.6627 14040.881 4990.4854 78 0 -1814.0647 0 -1814.0647 -106.52141 5033.465 Loop time of 0.138479 on 1 procs for 13 steps with 425 atoms 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1813.66268798106 -1814.06459475906 -1814.06468717179 Force two-norm initial, final = 85.595811 0.72566215 Force max component initial, final = 76.262738 0.46665632 Final line search alpha, max atom move = 0.0018798578 0.00087724754 Iterations, force evaluations = 13 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12657 | 0.12657 | 0.12657 | 0.0 | 91.40 Neigh | 0.0027551 | 0.0027551 | 0.0027551 | 0.0 | 1.99 Comm | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008521 | | | 6.15 Nlocal: 425 ave 425 max 425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7711 ave 7711 max 7711 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: 139542 ave 139542 max 139542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139542 Ave neighs/atom = 328.33412 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 5 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.047 | 5.047 | 5.047 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1814.0647 0 -1814.0647 -106.52141 Loop time of 6.41e-07 on 1 procs for 0 steps with 425 atoms 156.0% 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 | | 6.41e-07 | | |100.00 Nlocal: 425 ave 425 max 425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7711 ave 7711 max 7711 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: 139542 ave 139542 max 139542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139542 Ave neighs/atom = 328.33412 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 5 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.047 | 5.047 | 5.047 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 -1814.0647 -1814.0647 20.852801 84.439758 2.8586151 -106.52141 -106.52141 -148.45606 -98.580968 -72.527191 2.3621696 199.18186 Loop time of 5.51e-07 on 1 procs for 0 steps with 425 atoms 181.5% 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 | | 5.51e-07 | | |100.00 Nlocal: 425 ave 425 max 425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7711 ave 7711 max 7711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69771 ave 69771 max 69771 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139542 ave 139542 max 139542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139542 Ave neighs/atom = 328.33412 Neighbor list builds = 0 Dangerous builds = 0 425 -1814.06468717179 eV 2.36216963761168 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01