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 = 3.6580991 3.6580991 3.6580991 Created orthogonal box = (0.0000000 -47.839512 0.0000000) to (22.550038 47.839512 5.1733334) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7473763 5.8745785 5.1733334 Created 459 atoms using lattice units in orthogonal box = (0.0000000 -47.839512 0.0000000) to (22.550038 47.839512 5.1733334) create_atoms CPU = 0.001 seconds 459 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7473763 5.8745785 5.1733334 Created 459 atoms using lattice units in orthogonal box = (0.0000000 -47.839512 0.0000000) to (22.550038 47.839512 5.1733334) create_atoms CPU = 0.001 seconds 459 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 27 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 909 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_634187028437_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.991 | 4.991 | 4.991 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3497.8883 0 -3497.8883 9033.3963 570 0 -3565.9923 0 -3565.9923 -59809.259 Loop time of 6.70282 on 1 procs for 570 steps with 909 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 = -3497.88833551326 -3565.98891714473 -3565.99229511091 Force two-norm initial, final = 41.165165 0.21403506 Force max component initial, final = 10.441729 0.062415206 Final line search alpha, max atom move = 1.0000000 0.062415206 Iterations, force evaluations = 570 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5496 | 6.5496 | 6.5496 | 0.0 | 97.71 Neigh | 0.063785 | 0.063785 | 0.063785 | 0.0 | 0.95 Comm | 0.050012 | 0.050012 | 0.050012 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03947 | | | 0.59 Nlocal: 909.000 ave 909 max 909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5652.00 ave 5652 max 5652 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: 124070.0 ave 124070 max 124070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124070 Ave neighs/atom = 136.49065 Neighbor list builds = 9 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.989 | 4.989 | 4.989 Mbytes Step Temp E_pair E_mol TotEng Press Volume 570 0 -3565.9923 0 -3565.9923 -59809.259 11161.806 606 0 -3577.4857 0 -3577.4857 -6622.3828 10710.888 Loop time of 0.246984 on 1 procs for 36 steps with 909 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 = -3565.9922951109 -3577.4834161749 -3577.48566878884 Force two-norm initial, final = 624.74432 10.331025 Force max component initial, final = 545.33289 8.4509926 Final line search alpha, max atom move = 0.0018633753 0.015747371 Iterations, force evaluations = 36 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23752 | 0.23752 | 0.23752 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016373 | 0.0016373 | 0.0016373 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007825 | | | 3.17 Nlocal: 909.000 ave 909 max 909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5673.00 ave 5673 max 5673 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: 124114.0 ave 124114 max 124114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124114 Ave neighs/atom = 136.53905 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.128 | 5.128 | 5.128 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3577.4857 0 -3577.4857 -6622.3828 Loop time of 1.604e-06 on 1 procs for 0 steps with 909 atoms 124.7% 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 | | 1.604e-06 | | |100.00 Nlocal: 909.000 ave 909 max 909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848.00 ave 5848 max 5848 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: 128862.0 ave 128862 max 128862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128862 Ave neighs/atom = 141.76238 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.128 | 5.128 | 5.128 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 -3577.4857 -3577.4857 22.424697 95.679023 4.9920871 -6622.3828 -6622.3828 801.78539 -21888.778 1219.844 2.2360259 3220.7617 Loop time of 1.665e-06 on 1 procs for 0 steps with 909 atoms 180.2% 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 | | 1.665e-06 | | |100.00 Nlocal: 909.000 ave 909 max 909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848.00 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64431.0 ave 64431 max 64431 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128862.0 ave 128862 max 128862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128862 Ave neighs/atom = 141.76238 Neighbor list builds = 0 Dangerous builds = 0 909 -3448.9334126517 eV 2.2360258770816 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07