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 = 3.1409628 3.1409628 3.1409628 Created orthogonal box = (0.0000000 -56.537331 0.0000000) to (39.977930 56.537331 4.4419922) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4291016 5.2349380 4.4419922 Created 647 atoms using lattice units in orthogonal box = (0.0000000 -56.537331 0.0000000) to (39.977930 56.537331 4.4419922) create_atoms CPU = 0.002 seconds 647 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4291016 5.2349380 4.4419922 Created 649 atoms using lattice units in orthogonal box = (0.0000000 -56.537331 0.0000000) to (39.977930 56.537331 4.4419922) create_atoms CPU = 0.002 seconds 649 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 7 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 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 1289 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_666830945336_004#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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 7 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 6.734 | 6.734 | 6.734 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6652.7985 0 -6652.7985 180536.87 569 0 -8769.5035 0 -8769.5035 -17508.875 Loop time of 27.8185 on 1 procs for 569 steps with 1289 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6652.79854247041 -8769.49560345181 -8769.50346947842 Force two-norm initial, final = 3194.5468 0.68611278 Force max component initial, final = 978.60728 0.34579524 Final line search alpha, max atom move = 0.35915631 0.12419454 Iterations, force evaluations = 569 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.675 | 26.675 | 26.675 | 0.0 | 95.89 Neigh | 0.88549 | 0.88549 | 0.88549 | 0.0 | 3.18 Comm | 0.16538 | 0.16538 | 0.16538 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09277 | | | 0.33 Nlocal: 1289.00 ave 1289 max 1289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14607.0 ave 14607 max 14607 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: 523568.0 ave 523568 max 523568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523568 Ave neighs/atom = 406.18154 Neighbor list builds = 28 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 7 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.737 | 6.737 | 6.737 Mbytes Step Temp E_pair E_mol TotEng Press Volume 569 0 -8769.5035 0 -8769.5035 -17508.875 20079.985 597 0 -8808.9541 0 -8808.9541 -138.46622 19905.843 Loop time of 0.848242 on 1 procs for 28 steps with 1289 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 = -8769.50346947837 -8808.95375958355 -8808.95410313779 Force two-norm initial, final = 2095.9495 4.9404344 Force max component initial, final = 1461.7144 3.3234919 Final line search alpha, max atom move = 0.00036948216 0.0012279710 Iterations, force evaluations = 28 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79476 | 0.79476 | 0.79476 | 0.0 | 93.69 Neigh | 0.030529 | 0.030529 | 0.030529 | 0.0 | 3.60 Comm | 0.0041411 | 0.0041411 | 0.0041411 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01881 | | | 2.22 Nlocal: 1289.00 ave 1289 max 1289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14607.0 ave 14607 max 14607 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: 524248.0 ave 524248 max 524248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524248 Ave neighs/atom = 406.70908 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 7 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 6.875 | 6.875 | 6.875 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8808.9541 0 -8808.9541 -138.46622 Loop time of 2.276e-06 on 1 procs for 0 steps with 1289 atoms 219.7% 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 | | 2.276e-06 | | |100.00 Nlocal: 1289.00 ave 1289 max 1289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14607.0 ave 14607 max 14607 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: 539904.0 ave 539904 max 539904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539904 Ave neighs/atom = 418.85493 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 7 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 6.875 | 6.875 | 6.875 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 -8808.9541 -8808.9541 39.198596 111.32742 4.5615024 -138.46622 -138.46622 11.798493 -263.36695 -163.8302 2.3371893 8148.0555 Loop time of 2.87e-06 on 1 procs for 0 steps with 1289 atoms 313.6% 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 | | 2.87e-06 | | |100.00 Nlocal: 1289.00 ave 1289 max 1289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14607.0 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269952.0 ave 269952 max 269952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539904.0 ave 539904 max 539904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539904 Ave neighs/atom = 418.85493 Neighbor list builds = 0 Dangerous builds = 0 1289 -8808.95410313779 eV 2.33718929543129 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:29