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 = 3.5222108 3.5222108 3.5222108 Created orthogonal box = (0.0000000 -70.620106 0.0000000) to (40.772537 70.620106 6.1006480) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4769080 5.6215010 6.1006480 Created 1608 atoms using lattice units in orthogonal box = (0.0000000 -70.620106 0.0000000) to (40.772537 70.620106 6.1006480) create_atoms CPU = 0.004 seconds 1608 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4769080 5.6215010 6.1006480 Created 1610 atoms using lattice units in orthogonal box = (0.0000000 -70.620106 0.0000000) to (40.772537 70.620106 6.1006480) create_atoms CPU = 0.003 seconds 1610 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 13 43 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 3216 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_468686727341_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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 13 43 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 6.638 | 6.638 | 6.638 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18440.393 0 -18440.393 2781.4888 86 0 -18545.436 0 -18545.436 8947.6513 Loop time of 398.224 on 1 procs for 86 steps with 3216 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 = -18440.3928947987 -18545.4172174565 -18545.4357198032 Force two-norm initial, final = 37.225021 0.40844306 Force max component initial, final = 5.4663621 0.048096172 Final line search alpha, max atom move = 1.0000000 0.048096172 Iterations, force evaluations = 86 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 398.02 | 398.02 | 398.02 | 0.0 | 99.95 Neigh | 0.10413 | 0.10413 | 0.10413 | 0.0 | 0.03 Comm | 0.046953 | 0.046953 | 0.046953 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04886 | | | 0.01 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12246.0 ave 12246 max 12246 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: 418632.0 ave 418632 max 418632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418632 Ave neighs/atom = 130.17164 Neighbor list builds = 2 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 13 43 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.638 | 6.638 | 6.638 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -18545.436 0 -18545.436 8947.6513 35131.935 92 0 -18546.485 0 -18546.485 183.38094 35292.259 Loop time of 29.4285 on 1 procs for 6 steps with 3216 atoms 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18545.4357198032 -18546.4773090072 -18546.485359365 Force two-norm initial, final = 423.17643 7.4355946 Force max component initial, final = 396.90710 5.3397360 Final line search alpha, max atom move = 4.9458658e-05 0.00026409618 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.415 | 29.415 | 29.415 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016972 | 0.0016972 | 0.0016972 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01177 | | | 0.04 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12274.0 ave 12274 max 12274 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: 416844.0 ave 416844 max 416844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416844 Ave neighs/atom = 129.61567 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 13 44 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 6.776 | 6.776 | 6.776 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18546.485 0 -18546.485 183.38094 Loop time of 1.3114e-05 on 1 procs for 0 steps with 3216 atoms 129.6% 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 | | 1.311e-05 | | |100.00 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12259.0 ave 12259 max 12259 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: 411120.0 ave 411120 max 411120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411120 Ave neighs/atom = 127.83582 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 13 44 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 6.776 | 6.776 | 6.776 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 -18546.485 -18546.485 40.773629 142.00247 6.0954277 183.38094 183.38094 92.015845 215.9243 242.20266 2.1934015 955.04115 Loop time of 3.995e-06 on 1 procs for 0 steps with 3216 atoms 225.3% 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 | | 3.995e-06 | | |100.00 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12259.0 ave 12259 max 12259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205560.0 ave 205560 max 205560 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 411120.0 ave 411120 max 411120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411120 Ave neighs/atom = 127.83582 Neighbor list builds = 0 Dangerous builds = 0 3216 -9118.2569366487 eV 2.19340154116644 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:07:16