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 = 3.6149601 3.6149601 3.6149601 Created orthogonal box = (0 -37.914022 0) to (46.435003 37.914022 8.8548077) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9099095 5.5147668 5.9032052 Created 1317 atoms using lattice units in orthogonal box = (0 -37.914022 0) to (46.435003 37.914022 8.8548077) create_atoms CPU = 0.001 seconds 1317 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9099095 5.5147668 5.9032052 Created 1323 atoms using lattice units in orthogonal box = (0 -37.914022 0) to (46.435003 37.914022 8.8548077) create_atoms CPU = 0.001 seconds 1323 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 = 10 16 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2640 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 = 10 16 2 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) = 8.159 | 8.159 | 8.159 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8676.4655 0 -8676.4655 61718.571 52 0 -9308.0824 0 -9308.0824 13633.021 Loop time of 2.05398 on 1 procs for 52 steps with 2640 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8676.4655319704 -9308.07386070917 -9308.08244568547 Force two-norm initial, final = 392.40836 0.29120276 Force max component initial, final = 57.17063 0.058229261 Final line search alpha, max atom move = 1 0.058229261 Iterations, force evaluations = 52 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9713 | 1.9713 | 1.9713 | 0.0 | 95.98 Neigh | 0.070864 | 0.070864 | 0.070864 | 0.0 | 3.45 Comm | 0.0063992 | 0.0063992 | 0.0063992 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005375 | | | 0.26 Nlocal: 2640 ave 2640 max 2640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12715 ave 12715 max 12715 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: 864928 ave 864928 max 864928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 864928 Ave neighs/atom = 327.62424 Neighbor list builds = 3 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 = 10 16 2 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 : 52 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) = 8.159 | 8.159 | 8.159 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -9308.0824 0 -9308.0824 13633.021 31178.446 64 0 -9310.4695 0 -9310.4695 69.746258 31477.624 Loop time of 0.23613 on 1 procs for 12 steps with 2640 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9308.08244568547 -9310.46798418652 -9310.4694581837 Force two-norm initial, final = 513.77662 2.4480895 Force max component initial, final = 446.17825 1.4766173 Final line search alpha, max atom move = 0.00016781105 0.00024779271 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23281 | 0.23281 | 0.23281 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005828 | 0.0005828 | 0.0005828 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002737 | | | 1.16 Nlocal: 2640 ave 2640 max 2640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12715 ave 12715 max 12715 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: 864428 ave 864428 max 864428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 864428 Ave neighs/atom = 327.43485 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 = 10 16 2 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) = 8.297 | 8.297 | 8.297 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9310.4695 0 -9310.4695 69.746258 Loop time of 1.282e-06 on 1 procs for 0 steps with 2640 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 | | 1.282e-06 | | |100.00 Nlocal: 2640 ave 2640 max 2640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12688 ave 12688 max 12688 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: 850460 ave 850460 max 850460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850460 Ave neighs/atom = 322.14394 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 = 10 16 2 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) = 8.297 | 8.297 | 8.297 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 -9310.4695 -9310.4695 46.484406 76.683792 8.8306178 69.746258 69.746258 64.627756 76.00639 68.604629 2.3713193 1346.3597 Loop time of 1.433e-06 on 1 procs for 0 steps with 2640 atoms 209.4% 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 | | 1.433e-06 | | |100.00 Nlocal: 2640 ave 2640 max 2640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12688 ave 12688 max 12688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425230 ave 425230 max 425230 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 850460 ave 850460 max 850460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850460 Ave neighs/atom = 322.14394 Neighbor list builds = 0 Dangerous builds = 0 2640 -9310.4694581837 eV 2.37131929372259 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02