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 = 2.8552797 2.8552797 2.8552797 Created orthogonal box = (0.0000000 -36.341778 0.0000000) to (8.5658392 36.341778 4.0379753) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7587995 4.0379753 4.0379753 Created 108 atoms using lattice units in orthogonal box = (0.0000000 -36.341778 0.0000000) to (8.5658392 36.341778 4.0379753) create_atoms CPU = 0.000 seconds 108 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7587995 4.0379753 4.0379753 Created 110 atoms using lattice units in orthogonal box = (0.0000000 -36.341778 0.0000000) to (8.5658392 36.341778 4.0379753) create_atoms CPU = 0.000 seconds 110 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 3 19 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 216 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_466808877130_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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 3 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.432 | 4.432 | 4.432 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -800.72829 0 -800.72829 105906.41 61 0 -884.88855 0 -884.88855 6716.4513 Loop time of 0.247903 on 1 procs for 61 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -800.728291421869 -884.887723336012 -884.888554239587 Force two-norm initial, final = 201.58988 0.11247556 Force max component initial, final = 71.651710 0.020590196 Final line search alpha, max atom move = 1.0000000 0.020590196 Iterations, force evaluations = 61 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24076 | 0.24076 | 0.24076 | 0.0 | 97.12 Neigh | 0.0023372 | 0.0023372 | 0.0023372 | 0.0 | 0.94 Comm | 0.0029815 | 0.0029815 | 0.0029815 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001824 | | | 0.74 Nlocal: 216.000 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119.00 ave 3119 max 3119 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: 36156.0 ave 36156 max 36156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36156 Ave neighs/atom = 167.38889 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 3 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.431 | 4.431 | 4.431 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -884.88855 0 -884.88855 6716.4513 2514.0258 66 0 -884.92273 0 -884.92273 -3.2463756 2523.8029 Loop time of 0.016729 on 1 procs for 5 steps with 216 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -884.888554239591 -884.922352336926 -884.922732408633 Force two-norm initial, final = 19.688390 0.21285776 Force max component initial, final = 16.019477 0.095688053 Final line search alpha, max atom move = 0.00037421244 3.5807660e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015828 | 0.015828 | 0.015828 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018376 | 0.00018376 | 0.00018376 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007168 | | | 4.28 Nlocal: 216.000 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3101.00 ave 3101 max 3101 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: 36240.0 ave 36240 max 36240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36240 Ave neighs/atom = 167.77778 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 3 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.569 | 4.569 | 4.569 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -884.92273 0 -884.92273 -3.2463756 Loop time of 2.059e-06 on 1 procs for 0 steps with 216 atoms 194.3% 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 | | 2.059e-06 | | |100.00 Nlocal: 216.000 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3091.00 ave 3091 max 3091 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: 36152.0 ave 36152 max 36152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36152 Ave neighs/atom = 167.37037 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 3 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.569 | 4.569 | 4.569 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 -884.92273 -884.92273 8.5709909 72.988495 4.0343168 -3.2463756 -3.2463756 -60.781827 1.2646948 49.778006 2.2785003 108.38444 Loop time of 2.041e-06 on 1 procs for 0 steps with 216 atoms 147.0% 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 | | 2.041e-06 | | |100.00 Nlocal: 216.000 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3091.00 ave 3091 max 3091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18076.0 ave 18076 max 18076 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36152.0 ave 36152 max 36152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36152 Ave neighs/atom = 167.37037 Neighbor list builds = 0 Dangerous builds = 0 216 -884.922732408633 eV 2.27850025167374 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01