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 = 4.98917 4.98917 4.98917 Created orthogonal box = (0 -50.879751 0) to (25.439875 50.879751 4.98917) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8707405 5.8707405 4.98917 Created 207 atoms using lattice units in orthogonal box = (0 -50.879751 0) to (25.439875 50.879751 4.98917) create_atoms CPU = 0.000 seconds 207 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8707405 5.8707405 4.98917 Created 209 atoms using lattice units in orthogonal box = (0 -50.879751 0) to (25.439875 50.879751 4.98917) create_atoms CPU = 0.000 seconds 209 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 = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, 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, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 416 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_961101070310_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 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 = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 5 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 4.498 | 4.498 | 4.498 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -812.30156 0 -812.30156 7466.3529 61 0 -844.83993 0 -844.83993 -290.28024 Loop time of 0.316612 on 1 procs for 61 steps with 416 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -812.301556232483 -844.839259671285 -844.839929902335 Force two-norm initial, final = 22.528201 0.045787911 Force max component initial, final = 5.490501 0.0085787646 Final line search alpha, max atom move = 1 0.0085787646 Iterations, force evaluations = 61 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3083 | 0.3083 | 0.3083 | 0.0 | 97.37 Neigh | 0.0051788 | 0.0051788 | 0.0051788 | 0.0 | 1.64 Comm | 0.0022371 | 0.0022371 | 0.0022371 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008987 | | | 0.28 Nlocal: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5632 ave 5632 max 5632 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: 97044 ave 97044 max 97044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97044 Ave neighs/atom = 233.27885 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 = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 5 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.498 | 4.498 | 4.498 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -844.83993 0 -844.83993 -290.28024 12915.709 64 0 -844.84804 0 -844.84804 17.084158 12911.839 Loop time of 0.0175347 on 1 procs for 3 steps with 416 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -844.839929902335 -844.848023139123 -844.848039171841 Force two-norm initial, final = 9.4590524 0.25168975 Force max component initial, final = 8.3506523 0.16271664 Final line search alpha, max atom move = 0.0016483647 0.00026821637 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017075 | 0.017075 | 0.017075 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001144 | 0.0001144 | 0.0001144 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003457 | | | 1.97 Nlocal: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5632 ave 5632 max 5632 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: 95748 ave 95748 max 95748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95748 Ave neighs/atom = 230.16346 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 = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 5 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 4.694 | 4.694 | 4.694 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -844.84804 0 -844.84804 17.084158 Loop time of 4.91e-07 on 1 procs for 0 steps with 416 atoms 203.7% 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 | | 4.91e-07 | | |100.00 Nlocal: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5632 ave 5632 max 5632 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: 95696 ave 95696 max 95696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95696 Ave neighs/atom = 230.03846 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 = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 5 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 4.694 | 4.694 | 4.694 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 -844.84804 -844.84804 25.403818 101.88403 4.9886494 17.084158 17.084158 13.371284 17.692464 20.188726 3.2072508 371.22491 Loop time of 5.11e-07 on 1 procs for 0 steps with 416 atoms 391.4% 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 | | 5.11e-07 | | |100.00 Nlocal: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5632 ave 5632 max 5632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47848 ave 47848 max 47848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95696 ave 95696 max 95696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95696 Ave neighs/atom = 230.03846 Neighbor list builds = 0 Dangerous builds = 0 416 -844.848039171841 eV 3.20725076632655 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00