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 = 3.8693370 3.8693370 3.8693370 Created orthogonal box = (0.0000000 -40.581949 0.0000000) to (49.702534 40.581949 9.4779013) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3257770 5.9028289 6.3186009 Created 1319 atoms using lattice units in orthogonal box = (0.0000000 -40.581949 0.0000000) to (49.702534 40.581949 9.4779013) create_atoms CPU = 0.002 seconds 1319 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3257770 5.9028289 6.3186009 Created 1325 atoms using lattice units in orthogonal box = (0.0000000 -40.581949 0.0000000) to (49.702534 40.581949 9.4779013) create_atoms CPU = 0.002 seconds 1325 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 = 8.1953264 ghost atom cutoff = 8.1953264 binsize = 4.0976632, bins = 13 20 3 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 8.19532644834285 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2628 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_042691367780_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 = 8.1953264 ghost atom cutoff = 8.1953264 binsize = 4.0976632, bins = 13 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19532644834285 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) = 6.077 | 6.077 | 6.077 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6790.1221 0 -6790.1221 87509.125 78 0 -8382.5484 0 -8382.5484 2154.3659 Loop time of 2.91135 on 1 procs for 78 steps with 2628 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6790.12211973718 -8382.5413915432 -8382.54840132503 Force two-norm initial, final = 1266.0919 0.27520376 Force max component initial, final = 159.81858 0.071897393 Final line search alpha, max atom move = 1.0000000 0.071897393 Iterations, force evaluations = 78 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8002 | 2.8002 | 2.8002 | 0.0 | 96.18 Neigh | 0.078614 | 0.078614 | 0.078614 | 0.0 | 2.70 Comm | 0.013332 | 0.013332 | 0.013332 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01924 | | | 0.66 Nlocal: 2628.00 ave 2628 max 2628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8861.00 ave 8861 max 8861 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: 402458.0 ave 402458 max 402458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402458 Ave neighs/atom = 153.14231 Neighbor list builds = 3 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 = 8.1953264 ghost atom cutoff = 8.1953264 binsize = 4.0976632, bins = 13 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19532644834285 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.456 | 6.456 | 6.456 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -8382.5484 0 -8382.5484 2154.3659 38234.341 83 0 -8382.898 0 -8382.898 283.61198 38281.406 Loop time of 0.148624 on 1 procs for 5 steps with 2628 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 = -8382.54840132505 -8382.89423369733 -8382.89797983668 Force two-norm initial, final = 147.46246 15.117713 Force max component initial, final = 132.87024 13.860191 Final line search alpha, max atom move = 5.5630559e-05 0.00077105018 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14487 | 0.14487 | 0.14487 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051242 | 0.00051242 | 0.00051242 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00324 | | | 2.18 Nlocal: 2628.00 ave 2628 max 2628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8590.00 ave 8590 max 8590 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: 400518.0 ave 400518 max 400518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400518 Ave neighs/atom = 152.40411 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 = 8.1953264 ghost atom cutoff = 8.1953264 binsize = 4.0976632, bins = 13 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19532644834285 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) = 6.594 | 6.594 | 6.594 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8382.898 0 -8382.898 283.61198 Loop time of 1.995e-06 on 1 procs for 0 steps with 2628 atoms 200.5% 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 | | 1.995e-06 | | |100.00 Nlocal: 2628.00 ave 2628 max 2628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8617.00 ave 8617 max 8617 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: 399970.0 ave 399970 max 399970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 399970 Ave neighs/atom = 152.19559 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 = 8.1953264 ghost atom cutoff = 8.1953264 binsize = 4.0976632, bins = 13 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19532644834285 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) = 6.594 | 6.594 | 6.594 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 -8382.898 -8382.898 49.726083 81.480804 9.4481835 283.61198 283.61198 251.58019 582.35004 16.905714 2.4956494 1585.7701 Loop time of 2.806e-06 on 1 procs for 0 steps with 2628 atoms 534.6% 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 | | 2.806e-06 | | |100.00 Nlocal: 2628.00 ave 2628 max 2628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8617.00 ave 8617 max 8617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 199985.0 ave 199985 max 199985 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 399970.0 ave 399970 max 399970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 399970 Ave neighs/atom = 152.19559 Neighbor list builds = 0 Dangerous builds = 0 2628 -8382.89797983668 eV 2.49564940824952 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03