LAMMPS (30 Jul 2021) 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 = 2.8436425 2.8436425 2.8436425 Created orthogonal box = (0.0000000 -33.649276 0.0000000) to (41.208295 33.649276 6.9654732) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7095195 4.3259699 4.6436488 Created 841 atoms using lattice units in orthogonal box = (0.0000000 -33.649276 0.0000000) to (41.208295 33.649276 6.9654732) create_atoms CPU = 0.001 seconds 841 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7095195 4.3259699 4.6436488 Created 841 atoms using lattice units in orthogonal box = (0.0000000 -33.649276 0.0000000) to (41.208295 33.649276 6.9654732) create_atoms CPU = 0.001 seconds 841 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 17 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 1675 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_044341472608_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.560 | 5.560 | 5.560 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6560.52 0 -6560.52 39222.219 100 0 -6718.5846 0 -6718.5846 6971.5407 Loop time of 2.5975 on 1 procs for 100 steps with 1675 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6560.52000553399 -6718.57883364643 -6718.58456413761 Force two-norm initial, final = 198.06266 0.22700675 Force max component initial, final = 24.966097 0.046291153 Final line search alpha, max atom move = 1.0000000 0.046291153 Iterations, force evaluations = 100 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.548 | 2.548 | 2.548 | 0.0 | 98.10 Neigh | 0.017565 | 0.017565 | 0.017565 | 0.0 | 0.68 Comm | 0.016574 | 0.016574 | 0.016574 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01531 | | | 0.59 Nlocal: 1675.00 ave 1675 max 1675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7903.00 ave 7903 max 7903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285518.0 ave 285518 max 285518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285518 Ave neighs/atom = 170.45851 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.560 | 5.560 | 5.560 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100 0 -6718.5846 0 -6718.5846 6971.5407 19317.058 103 0 -6718.7253 0 -6718.7253 714.87881 19378.118 Loop time of 0.0770411 on 1 procs for 3 steps with 1675 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 = -6718.5845641376 -6718.72511888307 -6718.72525777971 Force two-norm initial, final = 125.15130 0.39480673 Force max component initial, final = 94.879342 0.048826494 Final line search alpha, max atom move = 0.00050135779 2.4479543e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075039 | 0.075039 | 0.075039 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035402 | 0.00035402 | 0.00035402 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001648 | | | 2.14 Nlocal: 1675.00 ave 1675 max 1675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919.00 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285354.0 ave 285354 max 285354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285354 Ave neighs/atom = 170.36060 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.698 | 5.698 | 5.698 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6718.7253 0 -6718.7253 714.87881 Loop time of 1.864e-06 on 1 procs for 0 steps with 1675 atoms 160.9% 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 | | 1.864e-06 | | |100.00 Nlocal: 1675.00 ave 1675 max 1675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7904.00 ave 7904 max 7904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284872.0 ave 284872 max 284872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284872 Ave neighs/atom = 170.07284 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.698 | 5.698 | 5.698 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 -6718.7253 -6718.7253 41.282395 67.298552 6.9749483 714.87881 714.87881 -4.0442178 2145.4286 3.2520642 2.2569609 1711.3563 Loop time of 3.572e-06 on 1 procs for 0 steps with 1675 atoms 196.0% 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 | | 3.572e-06 | | |100.00 Nlocal: 1675.00 ave 1675 max 1675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7904.00 ave 7904 max 7904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142436.0 ave 142436 max 142436 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284872.0 ave 284872 max 284872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284872 Ave neighs/atom = 170.07284 Neighbor list builds = 0 Dangerous builds = 0 1675 -6718.72525777971 eV 2.25696094019564 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03