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 = 3.6148132 3.6148132 3.6148132 Created orthogonal box = (0.0000000 -56.465188 0.0000000) to (28.232594 56.465188 3.6148132) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0911235 5.0911235 3.6148132 Created 487 atoms using lattice units in orthogonal box = (0.0000000 -56.465188 0.0000000) to (28.232594 56.465188 3.6148132) create_atoms CPU = 0.001 seconds 487 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0911235 5.0911235 3.6148132 Created 489 atoms using lattice units in orthogonal box = (0.0000000 -56.465188 0.0000000) to (28.232594 56.465188 3.6148132) create_atoms CPU = 0.001 seconds 489 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 6 21 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 11.037500000000001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 976 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_380822813353_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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.037500000000001 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) = 6.279 | 6.279 | 6.279 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3384.0466 0 -3384.0466 19972.206 61 0 -3448.3087 0 -3448.3087 1394.4436 Loop time of 3.0654 on 1 procs for 61 steps with 976 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 = -3384.04661161911 -3448.30540038827 -3448.30874653794 Force two-norm initial, final = 76.361303 0.16924945 Force max component initial, final = 15.814258 0.040905779 Final line search alpha, max atom move = 1.0000000 0.040905779 Iterations, force evaluations = 61 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0217 | 3.0217 | 3.0217 | 0.0 | 98.57 Neigh | 0.021611 | 0.021611 | 0.021611 | 0.0 | 0.70 Comm | 0.01446 | 0.01446 | 0.01446 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00764 | | | 0.25 Nlocal: 976.000 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13667.0 ave 13667 max 13667 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: 451316.0 ave 451316 max 451316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 451316 Ave neighs/atom = 462.41393 Neighbor list builds = 1 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.037500000000001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.287 | 6.287 | 6.287 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -3448.3087 0 -3448.3087 1394.4436 11525.172 64 0 -3448.3338 0 -3448.3338 -188.32474 11538.458 Loop time of 0.137465 on 1 procs for 3 steps with 976 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 = -3448.30874653791 -3448.33320805285 -3448.33382406707 Force two-norm initial, final = 25.637833 2.9418999 Force max component initial, final = 20.116220 2.5509905 Final line search alpha, max atom move = 0.00026161999 0.00066739011 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13512 | 0.13512 | 0.13512 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051739 | 0.00051739 | 0.00051739 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001829 | | | 1.33 Nlocal: 976.000 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14578.0 ave 14578 max 14578 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: 451198.0 ave 451198 max 451198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 451198 Ave neighs/atom = 462.29303 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.037500000000001 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) = 6.425 | 6.425 | 6.425 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3448.3338 0 -3448.3338 -188.32474 Loop time of 1.852e-06 on 1 procs for 0 steps with 976 atoms 162.0% 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 | | 1.852e-06 | | |100.00 Nlocal: 976.000 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14578.0 ave 14578 max 14578 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: 450880.0 ave 450880 max 450880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450880 Ave neighs/atom = 461.96721 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.037500000000001 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) = 6.425 | 6.425 | 6.425 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 -3448.3338 -3448.3338 28.193997 113.07855 3.6191858 -188.32474 -188.32474 -201.58189 -354.68342 -8.7088961 2.2741995 149.75862 Loop time of 1.91e-06 on 1 procs for 0 steps with 976 atoms 261.8% 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 | | 1.91e-06 | | |100.00 Nlocal: 976.000 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14578.0 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 225440.0 ave 225440 max 225440 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 450880.0 ave 450880 max 450880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450880 Ave neighs/atom = 461.96721 Neighbor list builds = 0 Dangerous builds = 0 976 -3448.33382406707 eV 2.27419954354812 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03