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 = 3.6110986 3.6110986 3.6110986 Created orthogonal box = (0.0000000 -45.677185 0.0000000) to (11.419296 45.677185 3.6110986) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5677185 4.5677185 3.6110986 Created 160 atoms using lattice units in orthogonal box = (0.0000000 -45.677185 0.0000000) to (11.419296 45.677185 3.6110986) create_atoms CPU = 0.002 seconds 160 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5677185 4.5677185 3.6110986 Created 162 atoms using lattice units in orthogonal box = (0.0000000 -45.677185 0.0000000) to (11.419296 45.677185 3.6110986) create_atoms CPU = 0.001 seconds 162 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 ghost atom cutoff = 6 binsize = 3, bins = 4 31 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, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 320 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_321233176498_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 ghost atom cutoff = 6 binsize = 3, bins = 4 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.432 | 4.432 | 4.432 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1335.3857 0 -1335.3857 22796.949 41 0 -1351.8192 0 -1351.8192 8500.5908 Loop time of 2.32278 on 1 procs for 41 steps with 320 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 = -1335.38566815512 -1351.81804936705 -1351.81924547992 Force two-norm initial, final = 40.613992 0.098687458 Force max component initial, final = 13.745514 0.027709228 Final line search alpha, max atom move = 1.0000000 0.027709228 Iterations, force evaluations = 41 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3125 | 2.3125 | 2.3125 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054816 | 0.0054816 | 0.0054816 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004845 | | | 0.21 Nlocal: 320.000 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2648.00 ave 2648 max 2648 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: 24912.0 ave 24912 max 24912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24912 Ave neighs/atom = 77.850000 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 4 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.432 | 4.432 | 4.432 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -1351.8192 0 -1351.8192 8500.5908 3767.1075 46 0 -1351.8815 0 -1351.8815 351.19723 3784.918 Loop time of 0.197117 on 1 procs for 5 steps with 320 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 = -1351.81924547992 -1351.88116407548 -1351.88148084095 Force two-norm initial, final = 35.258569 1.8390238 Force max component initial, final = 22.970447 1.7176802 Final line search alpha, max atom move = 0.00062403370 0.0010718903 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19519 | 0.19519 | 0.19519 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004415 | 0.0004415 | 0.0004415 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001488 | | | 0.75 Nlocal: 320.000 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2648.00 ave 2648 max 2648 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: 24800.0 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 77.500000 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 ghost atom cutoff = 6 binsize = 3, bins = 4 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.570 | 4.570 | 4.570 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1351.8815 0 -1351.8815 351.19723 Loop time of 5.874e-06 on 1 procs for 0 steps with 320 atoms 187.3% 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 | | 5.874e-06 | | |100.00 Nlocal: 320.000 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2652.00 ave 2652 max 2652 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: 24800.0 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 77.500000 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 ghost atom cutoff = 6 binsize = 3, bins = 4 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.570 | 4.570 | 4.570 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 -1351.8815 -1351.8815 11.404414 91.605505 3.6229463 351.19723 351.19723 55.528951 268.57375 729.48901 2.2931851 164.24392 Loop time of 6.525e-06 on 1 procs for 0 steps with 320 atoms 229.9% 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 | | 6.525e-06 | | |100.00 Nlocal: 320.000 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2652.00 ave 2652 max 2652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12400.0 ave 12400 max 12400 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24800.0 ave 24800 max 24800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24800 Ave neighs/atom = 77.500000 Neighbor list builds = 0 Dangerous builds = 0 320 -1351.88148084095 eV 2.29318507799812 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02