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 = 3.6385685 3.6385685 3.6385685 Created orthogonal box = (0.0000000 -55.421024 0.0000000) to (27.710512 55.421024 3.6385685) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7776745 4.7776745 3.6385685 Created 463 atoms using lattice units in orthogonal box = (0.0000000 -55.421024 0.0000000) to (27.710512 55.421024 3.6385685) create_atoms CPU = 0.003 seconds 463 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7776745 4.7776745 3.6385685 Created 465 atoms using lattice units in orthogonal box = (0.0000000 -55.421024 0.0000000) to (27.710512 55.421024 3.6385685) create_atoms CPU = 0.002 seconds 465 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 24 1 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 927 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_097471813275_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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.833 | 5.833 | 5.833 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2536.1822 0 -2536.1822 145667.17 63 0 -3144.4689 0 -3144.4689 3054.3921 Loop time of 3.98782 on 1 procs for 63 steps with 927 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2536.18220137585 -3144.4660806378 -3144.46889587845 Force two-norm initial, final = 1478.3882 0.14656524 Force max component initial, final = 442.04833 0.014334647 Final line search alpha, max atom move = 1.0000000 0.014334647 Iterations, force evaluations = 63 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8341 | 3.8341 | 3.8341 | 0.0 | 96.15 Neigh | 0.10959 | 0.10959 | 0.10959 | 0.0 | 2.75 Comm | 0.028555 | 0.028555 | 0.028555 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01556 | | | 0.39 Nlocal: 927.000 ave 927 max 927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11017.0 ave 11017 max 11017 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: 294482.0 ave 294482 max 294482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294482 Ave neighs/atom = 317.67206 Neighbor list builds = 3 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.453 | 5.453 | 5.453 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -3144.4689 0 -3144.4689 3054.3921 11175.826 67 0 -3144.5186 0 -3144.5186 10.895567 11199.511 Loop time of 0.263243 on 1 procs for 4 steps with 927 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 = -3144.46889587844 -3144.51715193893 -3144.51862232167 Force two-norm initial, final = 42.009512 0.22892919 Force max component initial, final = 35.600577 0.12447183 Final line search alpha, max atom move = 0.00014238903 1.7723423e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25717 | 0.25717 | 0.25717 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016379 | 0.0016379 | 0.0016379 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004436 | | | 1.69 Nlocal: 927.000 ave 927 max 927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11010.0 ave 11010 max 11010 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: 294496.0 ave 294496 max 294496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294496 Ave neighs/atom = 317.68716 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.591 | 5.591 | 5.591 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3144.5186 0 -3144.5186 10.895567 Loop time of 6.836e-06 on 1 procs for 0 steps with 927 atoms 190.2% 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 | | 6.836e-06 | | |100.00 Nlocal: 927.000 ave 927 max 927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11017.0 ave 11017 max 11017 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: 294382.0 ave 294382 max 294382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294382 Ave neighs/atom = 317.56419 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.591 | 5.591 | 5.591 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 -3144.5186 -3144.5186 27.677475 111.13439 3.6410286 10.895567 10.895567 17.785427 6.8276885 8.0735856 2.2097144 399.67919 Loop time of 6.906e-06 on 1 procs for 0 steps with 927 atoms 289.6% 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 | | 6.906e-06 | | |100.00 Nlocal: 927.000 ave 927 max 927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11017.0 ave 11017 max 11017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147191.0 ave 147191 max 147191 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294382.0 ave 294382 max 294382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294382 Ave neighs/atom = 317.56419 Neighbor list builds = 0 Dangerous builds = 0 927 -3144.51862232167 eV 2.20971440427489 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05