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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 -40.344668 0.0000000) to (9.5086537 40.344668 4.0545035) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3221153 4.8899153 4.0545035 Created 134 atoms using lattice units in orthogonal box = (0.0000000 -40.344668 0.0000000) to (9.5086537 40.344668 4.0545035) create_atoms CPU = 0.002 seconds 134 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3221153 4.8899153 4.0545035 Created 134 atoms using lattice units in orthogonal box = (0.0000000 -40.344668 0.0000000) to (9.5086537 40.344668 4.0545035) create_atoms CPU = 0.002 seconds 134 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 3 22 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 260 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_715003088863_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 3 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.445 | 4.445 | 4.445 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1034.1666 0 -1034.1666 -3494.2345 126 0 -1043.655 0 -1043.655 -72931.412 Loop time of 1.21489 on 1 procs for 126 steps with 260 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 = -1034.166586143 -1043.65411049223 -1043.65504842458 Force two-norm initial, final = 4.1251487 0.086223328 Force max component initial, final = 1.2971048 0.017037274 Final line search alpha, max atom move = 1.0000000 0.017037274 Iterations, force evaluations = 126 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1777 | 1.1777 | 1.1777 | 0.0 | 96.94 Neigh | 0.0059386 | 0.0059386 | 0.0059386 | 0.0 | 0.49 Comm | 0.01813 | 0.01813 | 0.01813 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01309 | | | 1.08 Nlocal: 260.000 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3354.00 ave 3354 max 3354 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: 41092.0 ave 41092 max 41092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41092 Ave neighs/atom = 158.04615 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 3 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.446 | 4.446 | 4.446 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126 0 -1043.655 0 -1043.655 -72931.412 3110.8055 311 0 -1060.1594 0 -1060.1594 -11813.097 2815.6507 Loop time of 1.03827 on 1 procs for 185 steps with 260 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1043.65504842458 -1060.15877186379 -1060.15941876578 Force two-norm initial, final = 232.80274 2.1643259 Force max component initial, final = 209.20639 1.4001847 Final line search alpha, max atom move = 0.00090553012 0.0012679095 Iterations, force evaluations = 185 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97762 | 0.97762 | 0.97762 | 0.0 | 94.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014129 | 0.014129 | 0.014129 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04652 | | | 4.48 Nlocal: 260.000 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3353.00 ave 3353 max 3353 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: 40392.0 ave 40392 max 40392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40392 Ave neighs/atom = 155.35385 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 3 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.585 | 4.585 | 4.585 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1060.1594 0 -1060.1594 -11813.097 Loop time of 6.215e-06 on 1 procs for 0 steps with 260 atoms 177.0% 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 | | 6.215e-06 | | |100.00 Nlocal: 260.000 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3519.00 ave 3519 max 3519 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: 42412.0 ave 42412 max 42412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42412 Ave neighs/atom = 163.12308 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 3 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.585 | 4.585 | 4.585 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 -1060.1594 -1060.1594 8.7562037 80.689336 3.9851693 -11813.097 -11813.097 -733.69195 -34103.068 -602.53219 2.2147748 776.03204 Loop time of 6.455e-06 on 1 procs for 0 steps with 260 atoms 232.4% 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 | | 6.455e-06 | | |100.00 Nlocal: 260.000 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3519.00 ave 3519 max 3519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21206.0 ave 21206 max 21206 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42412.0 ave 42412 max 42412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42412 Ave neighs/atom = 163.12308 Neighbor list builds = 0 Dangerous builds = 0 260 -1060.15941876578 eV 2.21477478097912 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02