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 = 4.9497475 4.9497475 4.9497475 Created orthogonal box = (0 -63.387696 0) to (31.693848 63.387696 4.9497475) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9571861 6.9571861 4.9497475 Created 328 atoms using lattice units in orthogonal box = (0 -63.387696 0) to (31.693848 63.387696 4.9497475) create_atoms CPU = 0.000 seconds 328 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9571861 6.9571861 4.9497475 Created 330 atoms using lattice units in orthogonal box = (0 -63.387696 0) to (31.693848 63.387696 4.9497475) create_atoms CPU = 0.000 seconds 330 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 34 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, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 658 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_019208265157_001#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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.499 | 4.499 | 4.499 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1212.2608 0 -1212.2608 22096.136 66 0 -1338.5408 0 -1338.5408 3012.3621 Loop time of 0.959551 on 1 procs for 66 steps with 658 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 = -1212.26080625383 -1338.53996088564 -1338.5408233987 Force two-norm initial, final = 175.51293 0.056224175 Force max component initial, final = 46.403571 0.017587269 Final line search alpha, max atom move = 1 0.017587269 Iterations, force evaluations = 66 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95376 | 0.95376 | 0.95376 | 0.0 | 99.40 Neigh | 0.0026493 | 0.0026493 | 0.0026493 | 0.0 | 0.28 Comm | 0.0017048 | 0.0017048 | 0.0017048 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001439 | | | 0.15 Nlocal: 658 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3658 ave 3658 max 3658 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: 35668 ave 35668 max 35668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35668 Ave neighs/atom = 54.206687 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.499 | 4.499 | 4.499 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -1338.5408 0 -1338.5408 3012.3621 19888.085 76 0 -1338.7521 0 -1338.7521 3.1958394 20009.152 Loop time of 0.12058 on 1 procs for 10 steps with 658 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 = -1338.5408233987 -1338.75179622947 -1338.75213978486 Force two-norm initial, final = 71.299344 0.14199824 Force max component initial, final = 60.66831 0.061046602 Final line search alpha, max atom move = 0.0006926354 4.2283037e-05 Iterations, force evaluations = 10 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11833 | 0.11833 | 0.11833 | 0.0 | 98.14 Neigh | 0.0012887 | 0.0012887 | 0.0012887 | 0.0 | 1.07 Comm | 0.00021583 | 0.00021583 | 0.00021583 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007414 | | | 0.61 Nlocal: 658 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3650 ave 3650 max 3650 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: 35600 ave 35600 max 35600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35600 Ave neighs/atom = 54.103343 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.688 | 4.688 | 4.688 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1338.7521 0 -1338.7521 3.1958394 Loop time of 8.72e-07 on 1 procs for 0 steps with 658 atoms 229.4% 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 | | 8.72e-07 | | |100.00 Nlocal: 658 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3650 ave 3650 max 3650 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: 35600 ave 35600 max 35600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35600 Ave neighs/atom = 54.103343 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.688 | 4.688 | 4.688 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 -1338.7521 -1338.7521 31.681922 127.79507 4.9420035 3.1958394 3.1958394 2.7379525 1.9690785 4.8804872 3.1762896 315.15101 Loop time of 5.01e-07 on 1 procs for 0 steps with 658 atoms 199.6% 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 | | 5.01e-07 | | |100.00 Nlocal: 658 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3650 ave 3650 max 3650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17800 ave 17800 max 17800 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35600 ave 35600 max 35600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35600 Ave neighs/atom = 54.103343 Neighbor list builds = 0 Dangerous builds = 0 658 -1338.75213978486 eV 3.17628955264948 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01