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 = 2.8603420 2.8603420 2.8603420 Created orthogonal box = (0.0000000 -42.332057 0.0000000) to (34.561644 42.332057 7.0063784) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2610246 4.0589640 4.6709189 Created 878 atoms using lattice units in orthogonal box = (0.0000000 -42.332057 0.0000000) to (34.561644 42.332057 7.0063784) create_atoms CPU = 0.001 seconds 878 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2610246 4.0589640 4.6709189 Created 878 atoms using lattice units in orthogonal box = (0.0000000 -42.332057 0.0000000) to (34.561644 42.332057 7.0063784) create_atoms CPU = 0.001 seconds 878 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 9 22 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 1742 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_803527979660_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 9 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.575 | 5.575 | 5.575 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7341.1612 0 -7341.1612 4565.3349 705 0 -7615.1126 0 -7615.1126 -14472.819 Loop time of 18.282 on 1 procs for 705 steps with 1742 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 = -7341.16121896858 -7615.10561416555 -7615.11262167751 Force two-norm initial, final = 60.457976 0.45187389 Force max component initial, final = 10.192790 0.13015633 Final line search alpha, max atom move = 1.0000000 0.13015633 Iterations, force evaluations = 705 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.716 | 17.716 | 17.716 | 0.0 | 96.91 Neigh | 0.37655 | 0.37655 | 0.37655 | 0.0 | 2.06 Comm | 0.09655 | 0.09655 | 0.09655 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09262 | | | 0.51 Nlocal: 1742.00 ave 1742 max 1742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7887.00 ave 7887 max 7887 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: 277412.0 ave 277412 max 277412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277412 Ave neighs/atom = 159.24914 Neighbor list builds = 21 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 9 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.576 | 5.576 | 5.576 Mbytes Step Temp E_pair E_mol TotEng Press Volume 705 0 -7615.1126 0 -7615.1126 -14472.819 20501.581 721 0 -7617.854 0 -7617.854 7609.4575 20235.389 Loop time of 0.234426 on 1 procs for 16 steps with 1742 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 = -7615.11262167752 -7617.8529706883 -7617.85398841635 Force two-norm initial, final = 446.56344 2.8220665 Force max component initial, final = 402.47247 1.0724601 Final line search alpha, max atom move = 0.00030074293 0.00032253480 Iterations, force evaluations = 16 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22783 | 0.22783 | 0.22783 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005567 | | | 2.37 Nlocal: 1742.00 ave 1742 max 1742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7904.00 ave 7904 max 7904 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: 277248.0 ave 277248 max 277248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277248 Ave neighs/atom = 159.15499 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 9 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.715 | 5.715 | 5.715 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7617.854 0 -7617.854 7609.4575 Loop time of 1.727e-06 on 1 procs for 0 steps with 1742 atoms 115.8% 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 | | 1.727e-06 | | |100.00 Nlocal: 1742.00 ave 1742 max 1742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8003.00 ave 8003 max 8003 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: 279176.0 ave 279176 max 279176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279176 Ave neighs/atom = 160.26177 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 9 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.715 | 5.715 | 5.715 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 -7617.854 -7617.854 34.643299 84.664113 6.8991081 7609.4575 7609.4575 -85.114745 22835.368 78.119304 2.3040153 9471.9589 Loop time of 1.824e-06 on 1 procs for 0 steps with 1742 atoms 164.5% 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 | | 1.824e-06 | | |100.00 Nlocal: 1742.00 ave 1742 max 1742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8003.00 ave 8003 max 8003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139588.0 ave 139588 max 139588 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279176.0 ave 279176 max 279176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279176 Ave neighs/atom = 160.26177 Neighbor list builds = 0 Dangerous builds = 0 1742 -7617.85398841635 eV 2.30401525348067 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19