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 = 4.0900002 4.0900002 4.0900002 Created orthogonal box = (0 -80.977872 0) to (49.588616 80.977872 10.018413) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.734738 5.7841337 6.6789423 Created 2351 atoms using lattice units in orthogonal box = (0 -80.977872 0) to (49.588616 80.977872 10.018413) create_atoms CPU = 0.001 seconds 2351 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.734738 5.7841337 6.6789423 Created 2357 atoms using lattice units in orthogonal box = (0 -80.977872 0) to (49.588616 80.977872 10.018413) create_atoms CPU = 0.001 seconds 2357 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 = 7.995011 ghost atom cutoff = 7.995011 binsize = 3.9975055, bins = 13 41 3 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 7.995011000293092 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 29 atoms, new total = 4679 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_131620013077_005#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 = 7.995011 ghost atom cutoff = 7.995011 binsize = 3.9975055, bins = 13 41 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.995011000293092 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) = 11.43 | 11.43 | 11.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13000.101 0 -13000.101 5597.236 130 0 -13291.729 0 -13291.729 -1366.7987 Loop time of 2.88355 on 1 procs for 130 steps with 4679 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 = -13000.1006481928 -13291.7162020163 -13291.7291155784 Force two-norm initial, final = 191.77332 0.39302881 Force max component initial, final = 32.756099 0.13504841 Final line search alpha, max atom move = 1 0.13504841 Iterations, force evaluations = 130 225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7378 | 2.7378 | 2.7378 | 0.0 | 94.95 Neigh | 0.11776 | 0.11776 | 0.11776 | 0.0 | 4.08 Comm | 0.012308 | 0.012308 | 0.012308 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01566 | | | 0.54 Nlocal: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12887 ave 12887 max 12887 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: 621984 ave 621984 max 621984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621984 Ave neighs/atom = 132.93097 Neighbor list builds = 6 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 = 7.995011 ghost atom cutoff = 7.995011 binsize = 3.9975055, bins = 13 41 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.995011000293092 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.44 | 11.44 | 11.44 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130 0 -13291.729 0 -13291.729 -1366.7987 80459.494 133 0 -13291.808 0 -13291.808 1.8639096 80352.631 Loop time of 0.0845318 on 1 procs for 3 steps with 4679 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 = -13291.7291155784 -13291.8071670096 -13291.8078684349 Force two-norm initial, final = 127.78971 0.4489935 Force max component initial, final = 99.000362 0.14689918 Final line search alpha, max atom move = 0.00018379285 2.6999019e-05 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082678 | 0.082678 | 0.082678 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031208 | 0.00031208 | 0.00031208 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001542 | | | 1.82 Nlocal: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12947 ave 12947 max 12947 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: 622014 ave 622014 max 622014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622014 Ave neighs/atom = 132.93738 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 = 7.995011 ghost atom cutoff = 7.995011 binsize = 3.9975055, bins = 13 41 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.995011000293092 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) = 11.11 | 11.11 | 11.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13291.808 0 -13291.808 1.8639096 Loop time of 4.3e-07 on 1 procs for 0 steps with 4679 atoms 232.6% 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 | | 4.3e-07 | | |100.00 Nlocal: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12962 ave 12962 max 12962 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: 622016 ave 622016 max 622016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622016 Ave neighs/atom = 132.93781 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 = 7.995011 ghost atom cutoff = 7.995011 binsize = 3.9975055, bins = 13 41 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.995011000293092 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) = 11.11 | 11.11 | 11.11 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 -13291.808 -13291.808 49.548546 162.0703 10.006121 1.8639096 1.8639096 2.0575452 1.4396883 2.0944952 2.6205288 2272.8644 Loop time of 4.91e-07 on 1 procs for 0 steps with 4679 atoms 407.3% 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 | | 4.91e-07 | | |100.00 Nlocal: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12962 ave 12962 max 12962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 311008 ave 311008 max 311008 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622016 ave 622016 max 622016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622016 Ave neighs/atom = 132.93781 Neighbor list builds = 0 Dangerous builds = 0 4679 -13291.8077460662 eV 2.62052884274396 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03