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 -37.513972 0.0000000) to (26.524361 37.513972 4.0449272) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9347649 4.7979329 4.0449272 Created 345 atoms using lattice units in orthogonal box = (0.0000000 -37.513972 0.0000000) to (26.524361 37.513972 4.0449272) create_atoms CPU = 0.001 seconds 345 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9347649 4.7979329 4.0449272 Created 345 atoms using lattice units in orthogonal box = (0.0000000 -37.513972 0.0000000) to (26.524361 37.513972 4.0449272) create_atoms CPU = 0.001 seconds 345 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 29 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 7 atoms, new total = 683 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 29 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) = 4.880 | 4.880 | 4.880 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2874.6383 0 -2874.6383 8687.4377 26 0 -2909.8425 0 -2909.8425 -6930.3082 Loop time of 1.70043 on 1 procs for 26 steps with 683 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 = -2874.63826350354 -2909.83980768755 -2909.84251108245 Force two-norm initial, final = 60.306797 0.20069636 Force max component initial, final = 18.711777 0.034046253 Final line search alpha, max atom move = 1.0000000 0.034046253 Iterations, force evaluations = 26 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6981 | 1.6981 | 1.6981 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010038 | 0.0010038 | 0.0010038 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001358 | | | 0.08 Nlocal: 683.000 ave 683 max 683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3160.00 ave 3160 max 3160 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: 39212.0 ave 39212 max 39212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39212 Ave neighs/atom = 57.411420 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 10 29 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.880 | 4.880 | 4.880 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -2909.8425 0 -2909.8425 -6930.3082 8049.6814 29 0 -2909.8953 0 -2909.8953 -1852.2452 8026.0704 Loop time of 0.202862 on 1 procs for 3 steps with 683 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 = -2909.84251108245 -2909.89421064306 -2909.89531823564 Force two-norm initial, final = 45.100511 0.25463637 Force max component initial, final = 39.713196 0.047292512 Final line search alpha, max atom move = 0.00025740120 1.2173149e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2022 | 0.2022 | 0.2022 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011885 | 0.00011885 | 0.00011885 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000539 | | | 0.27 Nlocal: 683.000 ave 683 max 683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171.00 ave 3171 max 3171 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: 39382.0 ave 39382 max 39382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39382 Ave neighs/atom = 57.660322 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 29 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) = 5.018 | 5.018 | 5.018 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2909.8953 0 -2909.8953 -1852.2452 Loop time of 1.682e-06 on 1 procs for 0 steps with 683 atoms 178.4% 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 | | 1.682e-06 | | |100.00 Nlocal: 683.000 ave 683 max 683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171.00 ave 3171 max 3171 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: 39402.0 ave 39402 max 39402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39402 Ave neighs/atom = 57.689605 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 29 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) = 5.018 | 5.018 | 5.018 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 -2909.8953 -2909.8953 26.508346 75.027944 4.0354994 -1852.2452 -1852.2452 5.8791223 -5572.0332 9.4186001 2.2713308 350.21224 Loop time of 1.389e-06 on 1 procs for 0 steps with 683 atoms 216.0% 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 | | 1.389e-06 | | |100.00 Nlocal: 683.000 ave 683 max 683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171.00 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19701.0 ave 19701 max 19701 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39402.0 ave 39402 max 39402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39402 Ave neighs/atom = 57.689605 Neighbor list builds = 0 Dangerous builds = 0 683 -2909.89531823564 eV 2.27133078646212 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02