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 = 3.1435003 3.1435003 3.1435003 Created orthogonal box = (0.0000000 -37.194397 0.0000000) to (45.553647 37.194397 7.6999717) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2061311 4.7821368 5.1333145 Created 835 atoms using lattice units in orthogonal box = (0.0000000 -37.194397 0.0000000) to (45.553647 37.194397 7.6999717) create_atoms CPU = 0.002 seconds 835 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2061311 4.7821368 5.1333145 Created 841 atoms using lattice units in orthogonal box = (0.0000000 -37.194397 0.0000000) to (45.553647 37.194397 7.6999717) create_atoms CPU = 0.001 seconds 841 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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 10 15 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 10.01655 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1664 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_534363225491_004#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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 10 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.01655 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) = 6.352 | 6.352 | 6.352 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8912.5353 0 -8912.5353 178484.23 333 0 -11070.761 0 -11070.761 -8379.7011 Loop time of 11.5846 on 1 procs for 333 steps with 1664 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8912.53529077418 -11070.7508514073 -11070.7606904888 Force two-norm initial, final = 2323.7412 0.67562171 Force max component initial, final = 408.74982 0.22988808 Final line search alpha, max atom move = 0.36681194 0.084325693 Iterations, force evaluations = 333 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.21 | 11.21 | 11.21 | 0.0 | 96.76 Neigh | 0.23718 | 0.23718 | 0.23718 | 0.0 | 2.05 Comm | 0.077285 | 0.077285 | 0.077285 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06057 | | | 0.52 Nlocal: 1664.00 ave 1664 max 1664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9290.00 ave 9290 max 9290 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: 451548.0 ave 451548 max 451548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 451548 Ave neighs/atom = 271.36298 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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 10 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.01655 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step Temp E_pair E_mol TotEng Press Volume 333 0 -11070.761 0 -11070.761 -8379.7011 26092.747 365 0 -11110.814 0 -11110.814 -124.65062 25968.472 Loop time of 0.696698 on 1 procs for 32 steps with 1664 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 = -11070.7606904888 -11110.8071486362 -11110.8139699042 Force two-norm initial, final = 2184.4464 16.127882 Force max component initial, final = 1566.7043 7.3965791 Final line search alpha, max atom move = 4.0704997e-05 0.00030107773 Iterations, force evaluations = 32 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62485 | 0.62485 | 0.62485 | 0.0 | 89.69 Neigh | 0.053075 | 0.053075 | 0.053075 | 0.0 | 7.62 Comm | 0.0034208 | 0.0034208 | 0.0034208 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01535 | | | 2.20 Nlocal: 1664.00 ave 1664 max 1664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9440.00 ave 9440 max 9440 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: 452424.0 ave 452424 max 452424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 452424 Ave neighs/atom = 271.88942 Neighbor list builds = 2 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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 9 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.01655 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) = 6.494 | 6.494 | 6.494 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11110.814 0 -11110.814 -124.65062 Loop time of 2.145e-06 on 1 procs for 0 steps with 1664 atoms 139.9% 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 | | 2.145e-06 | | |100.00 Nlocal: 1664.00 ave 1664 max 1664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9433.00 ave 9433 max 9433 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: 451970.0 ave 451970 max 451970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 451970 Ave neighs/atom = 271.61659 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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 9 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.01655 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) = 6.494 | 6.494 | 6.494 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 -11110.814 -11110.814 44.552271 76.417419 7.6275344 -124.65062 -124.65062 240.10293 -162.0012 -452.05359 2.4651701 9881.7758 Loop time of 2.355e-06 on 1 procs for 0 steps with 1664 atoms 212.3% 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 | | 2.355e-06 | | |100.00 Nlocal: 1664.00 ave 1664 max 1664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9433.00 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 225985.0 ave 225985 max 225985 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 451970.0 ave 451970 max 451970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 451970 Ave neighs/atom = 271.61659 Neighbor list builds = 0 Dangerous builds = 0 1664 -11110.8139699043 eV 2.46517009332727 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12