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 = 3.8903564 3.8903564 3.8903564 Created orthogonal box = (0 -55.565403 0) to (39.290673 55.565403 5.5017947) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1632429 4.9028297 5.5017947 Created 815 atoms using lattice units in orthogonal box = (0 -55.565403 0) to (39.290673 55.565403 5.5017947) create_atoms CPU = 0.001 seconds 815 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1632429 4.9028297 5.5017947 Created 823 atoms using lattice units in orthogonal box = (0 -55.565403 0) to (39.290673 55.565403 5.5017947) create_atoms CPU = 0.001 seconds 823 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 = 8 23 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 6 atoms, new total = 1632 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 = 8 23 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) = 6.374 | 6.374 | 6.374 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5342.5373 0 -5342.5373 94681.217 87 0 -6362.1032 0 -6362.1032 8742.421 Loop time of 1.77677 on 1 procs for 87 steps with 1632 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5342.53734457983 -6362.09803776557 -6362.10323000852 Force two-norm initial, final = 1219.8345 0.22358023 Force max component initial, final = 210.13876 0.026641217 Final line search alpha, max atom move = 1 0.026641217 Iterations, force evaluations = 87 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7404 | 1.7404 | 1.7404 | 0.0 | 97.96 Neigh | 0.024088 | 0.024088 | 0.024088 | 0.0 | 1.36 Comm | 0.0072361 | 0.0072361 | 0.0072361 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005006 | | | 0.28 Nlocal: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11283 ave 11283 max 11283 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: 415736 ave 415736 max 415736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415736 Ave neighs/atom = 254.7402 Neighbor list builds = 2 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 = 8 23 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 : 87 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) = 6.368 | 6.368 | 6.368 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -6362.1032 0 -6362.1032 8742.421 24023.06 96 0 -6362.7524 0 -6362.7524 37.458366 24129.03 Loop time of 0.104863 on 1 procs for 9 steps with 1632 atoms 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6362.10323000857 -6362.75022847043 -6362.75238193081 Force two-norm initial, final = 243.92354 1.2927609 Force max component initial, final = 203.10358 1.0858117 Final line search alpha, max atom move = 6.4601699e-05 7.0145278e-05 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10258 | 0.10258 | 0.10258 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061423 | 0.00061423 | 0.00061423 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001669 | | | 1.59 Nlocal: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11274 ave 11274 max 11274 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: 411018 ave 411018 max 411018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411018 Ave neighs/atom = 251.84926 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 = 8 23 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) = 6.506 | 6.506 | 6.506 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6362.7524 0 -6362.7524 37.458366 Loop time of 7.02e-07 on 1 procs for 0 steps with 1632 atoms 284.9% 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 | | 7.02e-07 | | |100.00 Nlocal: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11283 ave 11283 max 11283 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: 409094 ave 409094 max 409094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409094 Ave neighs/atom = 250.67034 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 = 8 23 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) = 6.506 | 6.506 | 6.506 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 -6362.7524 -6362.7524 39.20145 112.03604 5.4938904 37.458366 37.458366 20.220623 72.685582 19.468894 2.5908281 1403.2519 Loop time of 6.62e-07 on 1 procs for 0 steps with 1632 atoms 302.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11283 ave 11283 max 11283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204547 ave 204547 max 204547 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 409094 ave 409094 max 409094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409094 Ave neighs/atom = 250.67034 Neighbor list builds = 0 Dangerous builds = 0 1632 -6362.75238193081 eV 2.59082805553846 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02