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 = 2.4599767 2.4599767 2.4599767 Created orthogonal box = (0.0000000 -31.884942 0.0000000) to (18.408780 31.884942 4.2608046) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9447385 3.7958264 4.2608046 Created 336 atoms using lattice units in orthogonal box = (0.0000000 -31.884942 0.0000000) to (18.408780 31.884942 4.2608046) create_atoms CPU = 0.001 seconds 336 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9447385 3.7958264 4.2608046 Created 339 atoms using lattice units in orthogonal box = (0.0000000 -31.884942 0.0000000) to (18.408780 31.884942 4.2608046) create_atoms CPU = 0.001 seconds 339 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 5 17 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 675 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_677328661525_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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 5 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.953 | 4.953 | 4.953 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8039.1676 0 -8039.1676 357263.6 532 0 -8549.5956 0 -8549.5956 268212.67 Loop time of 47.1 on 1 procs for 532 steps with 675 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 = -8039.16764682685 -8549.58827621161 -8549.59561633772 Force two-norm initial, final = 715.58051 0.75710498 Force max component initial, final = 146.33630 0.16323577 Final line search alpha, max atom move = 0.29077303 0.047464561 Iterations, force evaluations = 532 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.875 | 46.875 | 46.875 | 0.0 | 99.52 Neigh | 0.10969 | 0.10969 | 0.10969 | 0.0 | 0.23 Comm | 0.069188 | 0.069188 | 0.069188 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04626 | | | 0.10 Nlocal: 675.000 ave 675 max 675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6207.00 ave 6207 max 6207 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: 165880.0 ave 165880 max 165880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165880 Ave neighs/atom = 245.74815 Neighbor list builds = 10 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 5 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.954 | 4.954 | 4.954 Mbytes Step Temp E_pair E_mol TotEng Press Volume 532 0 -8549.5956 0 -8549.5956 268212.67 5001.8683 585 0 -8584.0905 0 -8584.0905 1474.5196 5180.093 Loop time of 2.28124 on 1 procs for 53 steps with 675 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 = -8549.59561633766 -8584.08270450513 -8584.0904791462 Force two-norm initial, final = 1845.1479 11.257671 Force max component initial, final = 1682.2411 5.0205377 Final line search alpha, max atom move = 6.4811366e-05 0.00032538791 Iterations, force evaluations = 53 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2649 | 2.2649 | 2.2649 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002809 | 0.002809 | 0.002809 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0135 | | | 0.59 Nlocal: 675.000 ave 675 max 675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6203.00 ave 6203 max 6203 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: 165908.0 ave 165908 max 165908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165908 Ave neighs/atom = 245.78963 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 5 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.090 | 5.090 | 5.090 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8584.0905 0 -8584.0905 1474.5196 Loop time of 2.121e-06 on 1 procs for 0 steps with 675 atoms 141.4% 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 | | 2.121e-06 | | |100.00 Nlocal: 675.000 ave 675 max 675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5917.00 ave 5917 max 5917 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: 160358.0 ave 160358 max 160358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160358 Ave neighs/atom = 237.56741 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 5 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.090 | 5.090 | 5.090 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 -8584.0905 -8584.0905 18.609021 62.916735 4.4243334 1474.5196 1474.5196 1569.7177 1480.2216 1373.6193 1.9944761 2659.5438 Loop time of 2.936e-06 on 1 procs for 0 steps with 675 atoms 170.3% 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 | | 2.936e-06 | | |100.00 Nlocal: 675.000 ave 675 max 675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5917.00 ave 5917 max 5917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80179.0 ave 80179 max 80179 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160358.0 ave 160358 max 160358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160358 Ave neighs/atom = 237.56741 Neighbor list builds = 0 Dangerous builds = 0 675 -8584.0904791462 eV 1.99447613181701 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:49