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 = 2.8601955 2.8601955 2.8601955 Created orthogonal box = (0.0000000 -36.404345 0.0000000) to (25.741759 36.404345 4.0449272) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7669924 4.9437999 4.0449272 Created 324 atoms using lattice units in orthogonal box = (0.0000000 -36.404345 0.0000000) to (25.741759 36.404345 4.0449272) create_atoms CPU = 0.001 seconds 324 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7669924 4.9437999 4.0449272 Created 326 atoms using lattice units in orthogonal box = (0.0000000 -36.404345 0.0000000) to (25.741759 36.404345 4.0449272) create_atoms CPU = 0.001 seconds 326 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 10 28 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 0 atoms, new total = 650 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_137964310702_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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.869 | 4.869 | 4.869 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2554.2353 0 -2554.2353 71837.985 87 0 -2764.7522 0 -2764.7522 14160.025 Loop time of 11.1245 on 1 procs for 87 steps with 650 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2554.23530764416 -2764.74964663658 -2764.75224720641 Force two-norm initial, final = 287.58484 0.20076920 Force max component initial, final = 68.263223 0.026293605 Final line search alpha, max atom move = 1.0000000 0.026293605 Iterations, force evaluations = 87 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.079 | 11.079 | 11.079 | 0.0 | 99.59 Neigh | 0.027283 | 0.027283 | 0.027283 | 0.0 | 0.25 Comm | 0.0087178 | 0.0087178 | 0.0087178 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009462 | | | 0.09 Nlocal: 650.000 ave 650 max 650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3035.00 ave 3035 max 3035 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: 37404.0 ave 37404 max 37404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37404 Ave neighs/atom = 57.544615 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.869 | 4.869 | 4.869 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -2764.7522 0 -2764.7522 14160.025 7581.0986 98 0 -2765.5425 0 -2765.5425 46.778705 7640.4056 Loop time of 1.04972 on 1 procs for 11 steps with 650 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 = -2764.75224720641 -2765.54208517197 -2765.54250488594 Force two-norm initial, final = 163.78635 1.0378384 Force max component initial, final = 160.95235 0.44137440 Final line search alpha, max atom move = 0.00047303582 0.00020878590 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0458 | 1.0458 | 1.0458 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061726 | 0.00061726 | 0.00061726 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003271 | | | 0.31 Nlocal: 650.000 ave 650 max 650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3031.00 ave 3031 max 3031 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: 37396.0 ave 37396 max 37396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37396 Ave neighs/atom = 57.532308 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.007 | 5.007 | 5.007 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2765.5425 0 -2765.5425 46.778705 Loop time of 3.519e-06 on 1 procs for 0 steps with 650 atoms 142.1% 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 | | 3.519e-06 | | |100.00 Nlocal: 650.000 ave 650 max 650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3031.00 ave 3031 max 3031 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: 37388.0 ave 37388 max 37388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37388 Ave neighs/atom = 57.520000 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.007 | 5.007 | 5.007 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 -2765.5425 -2765.5425 25.736439 73.549773 4.0363296 46.778705 46.778705 92.536129 -13.496851 61.296837 2.263251 472.85662 Loop time of 6.638e-06 on 1 procs for 0 steps with 650 atoms 195.8% 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 | | 6.638e-06 | | |100.00 Nlocal: 650.000 ave 650 max 650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3031.00 ave 3031 max 3031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18694.0 ave 18694 max 18694 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37388.0 ave 37388 max 37388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37388 Ave neighs/atom = 57.520000 Neighbor list builds = 0 Dangerous builds = 0 650 -2765.54250488594 eV 2.26325096312698 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12