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 -65.849443 0.0000000) to (46.560001 65.849443 5.1733334) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3229631 6.0968319 5.1733334 Created 1299 atoms using lattice units in orthogonal box = (0.0000000 -65.849443 0.0000000) to (46.560001 65.849443 5.1733334) create_atoms CPU = 0.003 seconds 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3229631 6.0968319 5.1733334 Created 1299 atoms using lattice units in orthogonal box = (0.0000000 -65.849443 0.0000000) to (46.560001 65.849443 5.1733334) create_atoms CPU = 0.003 seconds 1299 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 = 13 37 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 31 atoms, new total = 2567 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 = 13 37 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) = 6.128 | 6.128 | 6.128 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9939.3554 0 -9939.3554 -1760.2672 1487 0 -10130.671 0 -10130.671 -74100.274 Loop time of 48.2927 on 1 procs for 1487 steps with 2567 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 = -9939.35538358632 -10130.6612572736 -10130.6709410092 Force two-norm initial, final = 21.835063 0.35401941 Force max component initial, final = 5.4608022 0.035121651 Final line search alpha, max atom move = 1.0000000 0.035121651 Iterations, force evaluations = 1487 2908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.225 | 47.225 | 47.225 | 0.0 | 97.79 Neigh | 0.45727 | 0.45727 | 0.45727 | 0.0 | 0.95 Comm | 0.32431 | 0.32431 | 0.32431 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2862 | | | 0.59 Nlocal: 2567.00 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11702.0 ave 11702 max 11702 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: 346226.0 ave 346226 max 346226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346226 Ave neighs/atom = 134.87573 Neighbor list builds = 22 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 = 13 37 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 : 1487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.135 | 6.135 | 6.135 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1487 0 -10130.671 0 -10130.671 -74100.274 31722.364 1524 0 -10170.565 0 -10170.565 -12067.05 30292.98 Loop time of 0.677962 on 1 procs for 37 steps with 2567 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 = -10130.6709410092 -10170.5648162958 -10170.5651904335 Force two-norm initial, final = 2067.8460 5.3258466 Force max component initial, final = 1695.3628 3.3780148 Final line search alpha, max atom move = 0.00029757440 0.0010052107 Iterations, force evaluations = 37 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65567 | 0.65567 | 0.65567 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034494 | 0.0034494 | 0.0034494 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01885 | | | 2.78 Nlocal: 2567.00 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11704.0 ave 11704 max 11704 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: 346526.0 ave 346526 max 346526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346526 Ave neighs/atom = 134.99260 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 = 13 37 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) = 6.276 | 6.276 | 6.276 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10170.565 0 -10170.565 -12067.05 Loop time of 1.784e-06 on 1 procs for 0 steps with 2567 atoms 168.2% 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 | | 1.784e-06 | | |100.00 Nlocal: 2567.00 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12155.0 ave 12155 max 12155 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: 355320.0 ave 355320 max 355320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355320 Ave neighs/atom = 138.41839 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 = 13 37 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) = 6.276 | 6.276 | 6.276 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 -10170.565 -10170.565 46.100166 131.69889 4.9895044 -12067.05 -12067.05 90.042648 -36463.505 172.31252 2.252952 6653.211 Loop time of 1.954e-06 on 1 procs for 0 steps with 2567 atoms 204.7% 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 | | 1.954e-06 | | |100.00 Nlocal: 2567.00 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12155.0 ave 12155 max 12155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177660.0 ave 177660 max 177660 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355320.0 ave 355320 max 355320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355320 Ave neighs/atom = 138.41839 Neighbor list builds = 0 Dangerous builds = 0 2567 -9807.53588184821 eV 2.25295200443633 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:49