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 = 3.7004755 3.7004755 3.7004755 Created orthogonal box = (0.0000000 -60.579396 0.0000000) to (42.836101 60.579396 5.2332627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3934480 5.8771055 5.2332627 Created 1072 atoms using lattice units in orthogonal box = (0.0000000 -60.579396 0.0000000) to (42.836101 60.579396 5.2332627) create_atoms CPU = 0.003 seconds 1072 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3934480 5.8771055 5.2332627 Created 1080 atoms using lattice units in orthogonal box = (0.0000000 -60.579396 0.0000000) to (42.836101 60.579396 5.2332627) create_atoms CPU = 0.002 seconds 1080 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 11 32 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 2144 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_466808877130_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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 11 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 6.043 | 6.043 | 6.043 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8203.4487 0 -8203.4487 40932.536 392 0 -8667.0075 0 -8667.0075 -107805.08 Loop time of 15.1231 on 1 procs for 392 steps with 2144 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 = -8203.44874897519 -8666.99920596335 -8667.0074621211 Force two-norm initial, final = 428.79977 0.27941921 Force max component initial, final = 67.448942 0.039138199 Final line search alpha, max atom move = 1.0000000 0.039138199 Iterations, force evaluations = 392 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.632 | 14.632 | 14.632 | 0.0 | 96.75 Neigh | 0.29234 | 0.29234 | 0.29234 | 0.0 | 1.93 Comm | 0.11034 | 0.11034 | 0.11034 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08855 | | | 0.59 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11033.0 ave 11033 max 11033 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: 339182.0 ave 339182 max 339182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339182 Ave neighs/atom = 158.20056 Neighbor list builds = 14 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 11 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.043 | 6.043 | 6.043 Mbytes Step Temp E_pair E_mol TotEng Press Volume 392 0 -8667.0075 0 -8667.0075 -107805.08 27160.478 457 0 -8781.0908 0 -8781.0908 1983.0197 24847.521 Loop time of 1.48684 on 1 procs for 65 steps with 2144 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 = -8667.00746212112 -8781.08613637375 -8781.09077003882 Force two-norm initial, final = 3327.3013 56.088745 Force max component initial, final = 2348.3995 36.786086 Final line search alpha, max atom move = 3.0125928e-05 0.0011082150 Iterations, force evaluations = 65 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3721 | 1.3721 | 1.3721 | 0.0 | 92.28 Neigh | 0.068529 | 0.068529 | 0.068529 | 0.0 | 4.61 Comm | 0.0077456 | 0.0077456 | 0.0077456 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03845 | | | 2.59 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11727.0 ave 11727 max 11727 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: 358510.0 ave 358510 max 358510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358510 Ave neighs/atom = 167.21549 Neighbor list builds = 3 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 11 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 6.186 | 6.186 | 6.186 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8781.0908 0 -8781.0908 1983.0197 Loop time of 2.112e-06 on 1 procs for 0 steps with 2144 atoms 189.4% 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 | | 2.112e-06 | | |100.00 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11662.0 ave 11662 max 11662 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: 358576.0 ave 358576 max 358576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358576 Ave neighs/atom = 167.24627 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 11 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 6.186 | 6.186 | 6.186 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 -8781.0908 -8781.0908 40.94888 122.74632 4.9434776 1983.0197 1983.0197 2267.4773 2237.4748 1444.107 2.3610475 2365.4383 Loop time of 2.653e-06 on 1 procs for 0 steps with 2144 atoms 301.5% 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 | | 2.653e-06 | | |100.00 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11662.0 ave 11662 max 11662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179288.0 ave 179288 max 179288 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358576.0 ave 358576 max 358576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358576 Ave neighs/atom = 167.24627 Neighbor list builds = 0 Dangerous builds = 0 2144 -8781.09077003882 eV 2.36104753479614 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18