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 = 3.6284422 3.6284422 3.6284422 Created orthogonal box = (0 -47.586573 0) to (33.648788 47.586573 5.1313921) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2602397 6.0866547 5.1313921 Created 684 atoms using lattice units in orthogonal box = (0 -47.586573 0) to (33.648788 47.586573 5.1313921) create_atoms CPU = 0.001 seconds 684 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2602397 6.0866547 5.1313921 Created 692 atoms using lattice units in orthogonal box = (0 -47.586573 0) to (33.648788 47.586573 5.1313921) create_atoms CPU = 0.001 seconds 692 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 = 7 20 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 2 atoms, new total = 1374 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 = 7 20 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) = 6.316 | 6.316 | 6.316 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5059.272 0 -5059.272 120344.73 676 0 -5836.5057 0 -5836.5057 -15849.227 Loop time of 12.3453 on 1 procs for 676 steps with 1374 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 = -5059.27197206173 -5836.50096996114 -5836.50571392796 Force two-norm initial, final = 1035.2664 0.29241626 Force max component initial, final = 163.06237 0.072000267 Final line search alpha, max atom move = 0.8846481 0.063694899 Iterations, force evaluations = 676 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.129 | 12.129 | 12.129 | 0.0 | 98.25 Neigh | 0.14186 | 0.14186 | 0.14186 | 0.0 | 1.15 Comm | 0.046228 | 0.046228 | 0.046228 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02782 | | | 0.23 Nlocal: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11278 ave 11278 max 11278 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: 452838 ave 452838 max 452838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 452838 Ave neighs/atom = 329.57642 Neighbor list builds = 16 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 = 7 20 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 : 676 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) = 6.327 | 6.327 | 6.327 Mbytes Step Temp E_pair E_mol TotEng Press Volume 676 0 -5836.5057 0 -5836.5057 -15849.227 16433.083 710 0 -5851.8838 0 -5851.8838 52.024406 16220.459 Loop time of 0.3338 on 1 procs for 34 steps with 1374 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 = -5836.50571392797 -5851.8833871832 -5851.88378917644 Force two-norm initial, final = 785.04807 2.6470244 Force max component initial, final = 735.58435 1.7621466 Final line search alpha, max atom move = 0.00046997001 0.00082815607 Iterations, force evaluations = 34 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31921 | 0.31921 | 0.31921 | 0.0 | 95.63 Neigh | 0.0083759 | 0.0083759 | 0.0083759 | 0.0 | 2.51 Comm | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004973 | | | 1.49 Nlocal: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11536 ave 11536 max 11536 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: 454168 ave 454168 max 454168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 454168 Ave neighs/atom = 330.5444 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 = 7 20 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) = 6.467 | 6.467 | 6.467 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5851.8838 0 -5851.8838 52.024406 Loop time of 8.11e-07 on 1 procs for 0 steps with 1374 atoms 123.3% 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 | | 8.11e-07 | | |100.00 Nlocal: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11631 ave 11631 max 11631 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: 453940 ave 453940 max 453940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 453940 Ave neighs/atom = 330.37846 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 = 7 20 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) = 6.467 | 6.467 | 6.467 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 -5851.8838 -5851.8838 33.7207 96.89327 4.9644708 52.024406 52.024406 174.42808 -20.785217 2.4303531 2.29351 3299.6097 Loop time of 7.32e-07 on 1 procs for 0 steps with 1374 atoms 273.2% 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 | | 7.32e-07 | | |100.00 Nlocal: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11631 ave 11631 max 11631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 226970 ave 226970 max 226970 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 453940 ave 453940 max 453940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 453940 Ave neighs/atom = 330.37846 Neighbor list builds = 0 Dangerous builds = 0 1374 -5851.88378917644 eV 2.29350995540169 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13