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 = 3.5927866 3.5927866 3.5927866 Created orthogonal box = (0.0000000 -37.681463 0.0000000) to (46.150179 37.681463 8.8004938) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8736591 5.4809401 5.8669959 Created 1315 atoms using lattice units in orthogonal box = (0.0000000 -37.681463 0.0000000) to (46.150179 37.681463 8.8004938) create_atoms CPU = 0.002 seconds 1315 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8736591 5.4809401 5.8669959 Created 1321 atoms using lattice units in orthogonal box = (0.0000000 -37.681463 0.0000000) to (46.150179 37.681463 8.8004938) create_atoms CPU = 0.002 seconds 1321 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 = 6.9840864 ghost atom cutoff = 6.9840864 binsize = 3.4920432, bins = 14 22 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 6.9840864150596245 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 2629 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_396616545191_001#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 = 6.9840864 ghost atom cutoff = 6.9840864 binsize = 3.4920432, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9840864150596245 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) = 5.991 | 5.991 | 5.991 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8386.2732 0 -8386.2732 60228.952 78 0 -9186.31 0 -9186.31 3710.0285 Loop time of 5.01449 on 1 procs for 78 steps with 2629 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 = -8386.27324675153 -9186.30218601495 -9186.31000575103 Force two-norm initial, final = 875.60162 0.30575661 Force max component initial, final = 157.20149 0.067545479 Final line search alpha, max atom move = 1.0000000 0.067545479 Iterations, force evaluations = 78 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9269 | 4.9269 | 4.9269 | 0.0 | 98.25 Neigh | 0.048857 | 0.048857 | 0.048857 | 0.0 | 0.97 Comm | 0.01482 | 0.01482 | 0.01482 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02389 | | | 0.48 Nlocal: 2629.00 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7850.00 ave 7850 max 7850 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: 347126.0 ave 347126 max 347126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347126 Ave neighs/atom = 132.03728 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 = 6.9840864 ghost atom cutoff = 6.9840864 binsize = 3.4920432, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9840864150596245 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.992 | 5.992 | 5.992 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -9186.31 0 -9186.31 3710.0285 30608.228 83 0 -9186.5925 0 -9186.5925 -3.5637864 30693.349 Loop time of 0.448507 on 1 procs for 5 steps with 2629 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 = -9186.31000575103 -9186.59181980808 -9186.59254835058 Force two-norm initial, final = 156.45089 0.78178904 Force max component initial, final = 143.45755 0.59295792 Final line search alpha, max atom move = 0.00010059133 5.9646425e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44156 | 0.44156 | 0.44156 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005947 | | | 1.33 Nlocal: 2629.00 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7903.00 ave 7903 max 7903 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: 346862.0 ave 346862 max 346862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346862 Ave neighs/atom = 131.93686 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 = 6.9840864 ghost atom cutoff = 6.9840864 binsize = 3.4920432, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9840864150596245 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) = 6.130 | 6.130 | 6.130 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9186.5925 0 -9186.5925 -3.5637864 Loop time of 4.035e-06 on 1 procs for 0 steps with 2629 atoms 173.5% 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 | | 4.035e-06 | | |100.00 Nlocal: 2629.00 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7955.00 ave 7955 max 7955 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: 346800.0 ave 346800 max 346800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346800 Ave neighs/atom = 131.91328 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 = 6.9840864 ghost atom cutoff = 6.9840864 binsize = 3.4920432, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9840864150596245 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) = 6.130 | 6.130 | 6.130 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 -9186.5925 -9186.5925 46.170995 75.653527 8.787106 -3.5637864 -3.5637864 -30.966049 5.1326286 15.142062 2.3144296 1463.0246 Loop time of 4.464e-06 on 1 procs for 0 steps with 2629 atoms 224.0% 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 | | 4.464e-06 | | |100.00 Nlocal: 2629.00 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7955.00 ave 7955 max 7955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173400.0 ave 173400 max 173400 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346800.0 ave 346800 max 346800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346800 Ave neighs/atom = 131.91328 Neighbor list builds = 0 Dangerous builds = 0 2629 -9186.59254835058 eV 2.3144295755087 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06