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 = 2.8665000 2.8665000 2.8665000 Created orthogonal box = (0.0000000 -56.753805 0.0000000) to (34.754466 56.753805 7.0214624) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0192239 4.0538432 4.6809750 Created 1176 atoms using lattice units in orthogonal box = (0.0000000 -56.753805 0.0000000) to (34.754466 56.753805 7.0214624) create_atoms CPU = 0.006 seconds 1176 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0192239 4.0538432 4.6809750 Created 1182 atoms using lattice units in orthogonal box = (0.0000000 -56.753805 0.0000000) to (34.754466 56.753805 7.0214624) create_atoms CPU = 0.005 seconds 1182 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 10 30 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 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 2346 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_960699513424_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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 10 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 6.111 | 6.111 | 6.111 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 125761.62 0 125761.62 29143156 122 0 -10000.633 0 -10000.633 2752.0888 Loop time of 8.78445 on 1 procs for 122 steps with 2346 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 125761.623701862 -10000.6250237872 -10000.6329478275 Force two-norm initial, final = 507352.46 0.35089518 Force max component initial, final = 99475.364 0.036689038 Final line search alpha, max atom move = 1.0000000 0.036689038 Iterations, force evaluations = 122 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6111 | 8.6111 | 8.6111 | 0.0 | 98.03 Neigh | 0.05506 | 0.05506 | 0.05506 | 0.0 | 0.63 Comm | 0.060168 | 0.060168 | 0.060168 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0581 | | | 0.66 Nlocal: 2346.00 ave 2346 max 2346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9815.00 ave 9815 max 9815 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: 390288.0 ave 390288 max 390288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390288 Ave neighs/atom = 166.36317 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 10 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.111 | 6.111 | 6.111 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122 0 -10000.633 0 -10000.633 2752.0888 27698.942 125 0 -10000.742 0 -10000.742 357.47371 27736.143 Loop time of 0.182486 on 1 procs for 3 steps with 2346 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10000.6329478275 -10000.7382632791 -10000.7422437276 Force two-norm initial, final = 103.83263 11.789630 Force max component initial, final = 98.640863 9.8035660 Final line search alpha, max atom move = 7.8592626e-05 0.00077048800 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17734 | 0.17734 | 0.17734 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011348 | 0.0011348 | 0.0011348 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004007 | | | 2.20 Nlocal: 2346.00 ave 2346 max 2346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9788.00 ave 9788 max 9788 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: 390720.0 ave 390720 max 390720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390720 Ave neighs/atom = 166.54731 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 10 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 6.249 | 6.249 | 6.249 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10000.742 0 -10000.742 357.47371 Loop time of 6.314e-06 on 1 procs for 0 steps with 2346 atoms 190.1% 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 | | 6.314e-06 | | |100.00 Nlocal: 2346.00 ave 2346 max 2346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9794.00 ave 9794 max 9794 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: 390648.0 ave 390648 max 390648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390648 Ave neighs/atom = 166.51662 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 10 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 6.249 | 6.249 | 6.249 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 -10000.742 -10000.742 34.74093 113.76059 7.0179909 357.47371 357.47371 166.16594 567.56449 338.6907 2.3195289 1225.9967 Loop time of 7.096e-06 on 1 procs for 0 steps with 2346 atoms 281.8% 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 | | 7.096e-06 | | |100.00 Nlocal: 2346.00 ave 2346 max 2346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9794.00 ave 9794 max 9794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195324.0 ave 195324 max 195324 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 390648.0 ave 390648 max 390648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390648 Ave neighs/atom = 166.51662 Neighbor list builds = 0 Dangerous builds = 0 2346 -10000.7422437276 eV 2.31952891924368 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09