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 = 3.1501534 3.1501534 3.1501534 Created orthogonal box = (0.0000000 -39.846638 0.0000000) to (9.9616596 39.846638 3.1501534) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9846638 3.9846638 3.1501534 Created 80 atoms using lattice units in orthogonal box = (0.0000000 -39.846638 0.0000000) to (9.9616596 39.846638 3.1501534) create_atoms CPU = 0.002 seconds 80 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9846638 3.9846638 3.1501534 Created 82 atoms using lattice units in orthogonal box = (0.0000000 -39.846638 0.0000000) to (9.9616596 39.846638 3.1501534) create_atoms CPU = 0.001 seconds 82 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 = 8.1002173 ghost atom cutoff = 8.1002173 binsize = 4.0501087, bins = 3 20 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 8.100217342376709 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 160 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_271256517527_005#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 = 8.1002173 ghost atom cutoff = 8.1002173 binsize = 4.0501087, bins = 3 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.100217342376709 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) = 4.413 | 4.413 | 4.413 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1070.5648 0 -1070.5648 24584.296 12 0 -1082.7036 0 -1082.7036 21617.074 Loop time of 0.0788903 on 1 procs for 12 steps with 160 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1070.56477084302 -1082.70338624245 -1082.70362909713 Force two-norm initial, final = 41.029191 0.045332650 Force max component initial, final = 14.444303 0.0070325024 Final line search alpha, max atom move = 1.0000000 0.0070325024 Iterations, force evaluations = 12 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075602 | 0.075602 | 0.075602 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019715 | 0.0019715 | 0.0019715 | 0.0 | 2.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001317 | | | 1.67 Nlocal: 160.000 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3239.00 ave 3239 max 3239 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: 21808.0 ave 21808 max 21808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21808 Ave neighs/atom = 136.30000 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 = 8.1002173 ghost atom cutoff = 8.1002173 binsize = 4.0501087, bins = 3 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.100217342376709 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 12 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.413 | 4.413 | 4.413 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12 0 -1082.7036 0 -1082.7036 21617.074 2500.8353 26 0 -1083.1367 0 -1083.1367 101.25133 2522.0809 Loop time of 0.06517 on 1 procs for 14 steps with 160 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1082.70362909713 -1083.13579183403 -1083.13667900278 Force two-norm initial, final = 75.983138 2.6648467 Force max component initial, final = 73.263834 1.9715722 Final line search alpha, max atom move = 0.017280904 0.034070550 Iterations, force evaluations = 14 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055765 | 0.055765 | 0.055765 | 0.0 | 85.57 Neigh | 0.0040258 | 0.0040258 | 0.0040258 | 0.0 | 6.18 Comm | 0.0015197 | 0.0015197 | 0.0015197 | 0.0 | 2.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003859 | | | 5.92 Nlocal: 160.000 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3175.00 ave 3175 max 3175 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: 21576.0 ave 21576 max 21576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21576 Ave neighs/atom = 134.85000 Neighbor list builds = 1 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 = 8.1002173 ghost atom cutoff = 8.1002173 binsize = 4.0501087, bins = 3 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.100217342376709 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) = 4.550 | 4.550 | 4.550 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1083.1367 0 -1083.1367 101.25133 Loop time of 6.285e-06 on 1 procs for 0 steps with 160 atoms 111.4% 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 | | 6.285e-06 | | |100.00 Nlocal: 160.000 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3175.00 ave 3175 max 3175 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: 21576.0 ave 21576 max 21576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21576 Ave neighs/atom = 134.85000 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 = 8.1002173 ghost atom cutoff = 8.1002173 binsize = 4.0501087, bins = 3 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.100217342376709 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) = 4.550 | 4.550 | 4.550 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 -1083.1367 -1083.1367 9.9406992 80.70099 3.1438601 101.25133 101.25133 1249.8252 147.32292 -1093.3941 2.5785356 84.602555 Loop time of 6.655e-06 on 1 procs for 0 steps with 160 atoms 225.4% 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 | | 6.655e-06 | | |100.00 Nlocal: 160.000 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3175.00 ave 3175 max 3175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10788.0 ave 10788 max 10788 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21576.0 ave 21576 max 21576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21576 Ave neighs/atom = 134.85000 Neighbor list builds = 0 Dangerous builds = 0 160 -1083.13652641489 eV 2.57853563184288 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00