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 = 2.8886457 2.8886457 2.8886457 Created orthogonal box = (0.0000000 -34.906527 0.0000000) to (42.748052 34.906527 7.0757080) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0991283 4.3031883 4.7171386 Created 881 atoms using lattice units in orthogonal box = (0.0000000 -34.906527 0.0000000) to (42.748052 34.906527 7.0757080) create_atoms CPU = 0.002 seconds 881 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0991283 4.3031883 4.7171386 Created 881 atoms using lattice units in orthogonal box = (0.0000000 -34.906527 0.0000000) to (42.748052 34.906527 7.0757080) create_atoms CPU = 0.001 seconds 881 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 16 27 3 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 11 atoms, new total = 1751 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_608695023236_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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 16 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.785 | 5.785 | 5.785 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7014.8248 0 -7014.8248 41319.508 58 0 -7267.7934 0 -7267.7934 6469.5412 Loop time of 13.2494 on 1 procs for 58 steps with 1751 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 = -7014.82480711254 -7267.78688237494 -7267.79339296353 Force two-norm initial, final = 252.31294 0.33360651 Force max component initial, final = 47.715881 0.039108153 Final line search alpha, max atom move = 1.0000000 0.039108153 Iterations, force evaluations = 58 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.212 | 13.212 | 13.212 | 0.0 | 99.71 Neigh | 0.024776 | 0.024776 | 0.024776 | 0.0 | 0.19 Comm | 0.0048879 | 0.0048879 | 0.0048879 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008142 | | | 0.06 Nlocal: 1751.00 ave 1751 max 1751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4527.00 ave 4527 max 4527 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: 100390.0 ave 100390 max 100390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100390 Ave neighs/atom = 57.332953 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 16 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.785 | 5.785 | 5.785 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -7267.7934 0 -7267.7934 6469.5412 21116.545 60 0 -7267.805 0 -7267.805 6778.6276 21113.813 Loop time of 0.61915 on 1 procs for 2 steps with 1751 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 = -7267.79339296353 -7267.80468589583 -7267.80497533596 Force two-norm initial, final = 26.347061 0.36970487 Force max component initial, final = 22.254119 0.036622122 Final line search alpha, max atom move = 0.00018787903 6.8805288e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61781 | 0.61781 | 0.61781 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018508 | 0.00018508 | 0.00018508 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001152 | | | 0.19 Nlocal: 1751.00 ave 1751 max 1751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4527.00 ave 4527 max 4527 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: 100406.0 ave 100406 max 100406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100406 Ave neighs/atom = 57.342090 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 16 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.923 | 5.923 | 5.923 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7267.805 0 -7267.805 6778.6276 Loop time of 2.19e-06 on 1 procs for 0 steps with 1751 atoms 137.0% 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 | | 2.19e-06 | | |100.00 Nlocal: 1751.00 ave 1751 max 1751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4527.00 ave 4527 max 4527 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: 100400.0 ave 100400 max 100400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100400 Ave neighs/atom = 57.338664 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 16 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.923 | 5.923 | 5.923 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 -7267.805 -7267.805 42.718669 69.813054 7.0796588 6778.6276 6778.6276 -0.45905204 20338.442 -2.1001016 2.2701807 1568.0376 Loop time of 1.961e-06 on 1 procs for 0 steps with 1751 atoms 204.0% 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 | | 1.961e-06 | | |100.00 Nlocal: 1751.00 ave 1751 max 1751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4527.00 ave 4527 max 4527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50200.0 ave 50200 max 50200 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100400.0 ave 100400 max 100400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100400 Ave neighs/atom = 57.338664 Neighbor list builds = 0 Dangerous builds = 0 1751 -7267.80497533596 eV 2.27018066913558 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14