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 = 2.8548760 2.8548760 2.8548760 Created orthogonal box = (0.0000000 -33.296144 0.0000000) to (11.770955 33.296144 4.0374044) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8468639 4.8960719 4.0374044 Created 138 atoms using lattice units in orthogonal box = (0.0000000 -33.296144 0.0000000) to (11.770955 33.296144 4.0374044) create_atoms CPU = 0.002 seconds 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8468639 4.8960719 4.0374044 Created 138 atoms using lattice units in orthogonal box = (0.0000000 -33.296144 0.0000000) to (11.770955 33.296144 4.0374044) create_atoms CPU = 0.001 seconds 138 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 270 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_634187028437_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.433 | 4.433 | 4.433 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1050.0881 0 -1050.0881 35811.01 59 0 -1076.9726 0 -1076.9726 -227.16644 Loop time of 0.543556 on 1 procs for 59 steps with 270 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 = -1050.08812467454 -1076.97163331052 -1076.97262214768 Force two-norm initial, final = 76.102325 0.11727649 Force max component initial, final = 18.857889 0.027002290 Final line search alpha, max atom move = 1.0000000 0.027002290 Iterations, force evaluations = 59 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52993 | 0.52993 | 0.52993 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075797 | 0.0075797 | 0.0075797 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006048 | | | 1.11 Nlocal: 270.000 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3005.00 ave 3005 max 3005 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: 36544.0 ave 36544 max 36544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36544 Ave neighs/atom = 135.34815 Neighbor list builds = 0 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.436 | 4.436 | 4.436 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -1076.9726 0 -1076.9726 -227.16644 3164.739 61 0 -1076.9748 0 -1076.9748 1100.124 3162.3018 Loop time of 0.0250075 on 1 procs for 2 steps with 270 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1076.97262214768 -1076.97455955209 -1076.97480499283 Force two-norm initial, final = 5.1736392 0.11560340 Force max component initial, final = 5.0349193 0.026910244 Final line search alpha, max atom move = 0.00073550512 1.9792622e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023604 | 0.023604 | 0.023604 | 0.0 | 94.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035941 | 0.00035941 | 0.00035941 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001044 | | | 4.18 Nlocal: 270.000 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3440.00 ave 3440 max 3440 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: 36828.0 ave 36828 max 36828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36828 Ave neighs/atom = 136.40000 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.574 | 4.574 | 4.574 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1076.9748 0 -1076.9748 1100.124 Loop time of 6.555e-06 on 1 procs for 0 steps with 270 atoms 137.3% 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 | | 6.555e-06 | | |100.00 Nlocal: 270.000 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3440.00 ave 3440 max 3440 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: 36836.0 ave 36836 max 36836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36836 Ave neighs/atom = 136.42963 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.574 | 4.574 | 4.574 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 -1076.9748 -1076.9748 11.772423 66.592288 4.0337922 1100.124 1100.124 -6.2668502 3305.0245 1.6142489 2.2653783 200.63975 Loop time of 6.816e-06 on 1 procs for 0 steps with 270 atoms 220.1% 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 | | 6.816e-06 | | |100.00 Nlocal: 270.000 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3440.00 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18418.0 ave 18418 max 18418 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36836.0 ave 36836 max 36836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36836 Ave neighs/atom = 136.42963 Neighbor list builds = 0 Dangerous builds = 0 270 -1038.79096653625 eV 2.26537826162838 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01