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 = 4.9355448 4.9355448 4.9355448 Created orthogonal box = (0 -69.449272 0) to (16.36935 69.449272 6.9799144) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.4406138 8.4180935 6.9799144 Created 264 atoms using lattice units in orthogonal box = (0 -69.449272 0) to (16.36935 69.449272 6.9799144) create_atoms CPU = 0.001 seconds 264 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.4406138 8.4180935 6.9799144 Created 266 atoms using lattice units in orthogonal box = (0 -69.449272 0) to (16.36935 69.449272 6.9799144) create_atoms CPU = 0.000 seconds 266 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 3 20 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, cut 14.1002 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 524 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_370271093517_004#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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 3 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 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) = 5.403 | 5.403 | 5.403 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1030.218 0 -1030.218 4797.9121 65 0 -1059.5446 0 -1059.5446 -1285.5345 Loop time of 0.565455 on 1 procs for 65 steps with 524 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1030.2179746334 -1059.54354451578 -1059.54456231714 Force two-norm initial, final = 55.62994 0.074385392 Force max component initial, final = 19.40682 0.012340403 Final line search alpha, max atom move = 1 0.012340403 Iterations, force evaluations = 65 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55024 | 0.55024 | 0.55024 | 0.0 | 97.31 Neigh | 0.010517 | 0.010517 | 0.010517 | 0.0 | 1.86 Comm | 0.0035128 | 0.0035128 | 0.0035128 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001182 | | | 0.21 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8050 ave 8050 max 8050 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: 198176 ave 198176 max 198176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198176 Ave neighs/atom = 378.19847 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 3 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 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 Per MPI rank memory allocation (min/avg/max) = 5.4 | 5.4 | 5.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -1059.5446 0 -1059.5446 -1285.5345 15870.084 70 0 -1059.5865 0 -1059.5865 -0.83464283 15821.741 Loop time of 0.0387258 on 1 procs for 5 steps with 524 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1059.54456231714 -1059.58630396688 -1059.58645710997 Force two-norm initial, final = 26.021932 0.095626557 Force max component initial, final = 23.550169 0.014885025 Final line search alpha, max atom move = 0.00051006192 7.5922846e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037852 | 0.037852 | 0.037852 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021417 | 0.00021417 | 0.00021417 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006594 | | | 1.70 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8065 ave 8065 max 8065 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: 198180 ave 198180 max 198180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198180 Ave neighs/atom = 378.20611 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 3 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 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) = 5.615 | 5.615 | 5.615 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1059.5865 0 -1059.5865 -0.83464283 Loop time of 5.61e-07 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 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: 198304 ave 198304 max 198304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198304 Ave neighs/atom = 378.44275 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 3 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 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) = 5.615 | 5.615 | 5.615 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 -1059.5865 -1059.5865 16.310846 138.85746 6.9856782 -0.83464283 -0.83464283 0.33679794 -1.5068749 -1.3338516 3.2073801 464.2696 Loop time of 4.61e-07 on 1 procs for 0 steps with 524 atoms 433.8% 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 | | 4.61e-07 | | |100.00 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99152 ave 99152 max 99152 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198304 ave 198304 max 198304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198304 Ave neighs/atom = 378.44275 Neighbor list builds = 0 Dangerous builds = 0 524 -1059.58645710997 eV 3.20738007441536 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00