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 = 3.5483741 3.5483741 3.5483741 Created orthogonal box = (0.0000000 -52.511141 0.0000000) to (42.875167 52.511141 8.6917059) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2859795 5.0353149 5.7944706 Created 1749 atoms using lattice units in orthogonal box = (0.0000000 -52.511141 0.0000000) to (42.875167 52.511141 8.6917059) create_atoms CPU = 0.002 seconds 1749 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2859795 5.0353149 5.7944706 Created 1757 atoms using lattice units in orthogonal box = (0.0000000 -52.511141 0.0000000) to (42.875167 52.511141 8.6917059) create_atoms CPU = 0.002 seconds 1757 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 27 3 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 3488 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_922363340570_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 7.827 | 7.827 | 7.827 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11958.886 0 -11958.886 123446.65 71 0 -14068.794 0 -14068.794 9252.4799 Loop time of 3.7272 on 1 procs for 71 steps with 3488 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 = -11958.8859390712 -14068.7815938428 -14068.7942401069 Force two-norm initial, final = 2598.1154 0.45721350 Force max component initial, final = 430.20168 0.057086674 Final line search alpha, max atom move = 1.0000000 0.057086674 Iterations, force evaluations = 71 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6142 | 3.6142 | 3.6142 | 0.0 | 96.97 Neigh | 0.07609 | 0.07609 | 0.07609 | 0.0 | 2.04 Comm | 0.015716 | 0.015716 | 0.015716 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0212 | | | 0.57 Nlocal: 3488.00 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12186.0 ave 12186 max 12186 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: 685956.0 ave 685956 max 685956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685956 Ave neighs/atom = 196.66170 Neighbor list builds = 2 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.447 | 7.447 | 7.447 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -14068.794 0 -14068.794 9252.4799 39137.43 74 0 -14069.242 0 -14069.242 1.5417682 39279.947 Loop time of 0.184312 on 1 procs for 3 steps with 3488 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 = -14068.7942401069 -14069.2289704719 -14069.242006415 Force two-norm initial, final = 396.59423 4.4735358 Force max component initial, final = 276.25217 3.3812042 Final line search alpha, max atom move = 3.2686189e-05 0.00011051868 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18057 | 0.18057 | 0.18057 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057461 | 0.00057461 | 0.00057461 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003163 | | | 1.72 Nlocal: 3488.00 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12354.0 ave 12354 max 12354 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: 686732.0 ave 686732 max 686732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686732 Ave neighs/atom = 196.88417 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 7.585 | 7.585 | 7.585 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14069.242 0 -14069.242 1.5417682 Loop time of 2.763e-06 on 1 procs for 0 steps with 3488 atoms 144.8% 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 | | 2.763e-06 | | |100.00 Nlocal: 3488.00 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12339.0 ave 12339 max 12339 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: 686206.0 ave 686206 max 686206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686206 Ave neighs/atom = 196.73337 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 7.585 | 7.585 | 7.585 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 -14069.242 -14069.242 42.914151 105.25238 8.6963785 1.5417682 1.5417682 -138.0402 30.306662 112.35884 2.3160536 1673.2203 Loop time of 2.677e-06 on 1 procs for 0 steps with 3488 atoms 261.5% 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 | | 2.677e-06 | | |100.00 Nlocal: 3488.00 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12339.0 ave 12339 max 12339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343103.0 ave 343103 max 343103 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686206.0 ave 686206 max 686206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686206 Ave neighs/atom = 196.73337 Neighbor list builds = 0 Dangerous builds = 0 3488 -14069.242006415 eV 2.31605362073757 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04