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 = 3.6200001 3.6200001 3.6200001 Created orthogonal box = (0.0000000 -62.700240 0.0000000) to (25.597266 62.700240 8.8671530) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1433438 5.4340208 5.9114353 Created 1198 atoms using lattice units in orthogonal box = (0.0000000 -62.700240 0.0000000) to (25.597266 62.700240 8.8671530) create_atoms CPU = 0.002 seconds 1198 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1433438 5.4340208 5.9114353 Created 1206 atoms using lattice units in orthogonal box = (0.0000000 -62.700240 0.0000000) to (25.597266 62.700240 8.8671530) create_atoms CPU = 0.002 seconds 1206 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 = 7 33 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, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 2400 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 = 7 33 3 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) = 6.476 | 6.476 | 6.476 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8088.4405 0 -8088.4405 28443.792 100 0 -8477.9578 0 -8477.9578 4082.2033 Loop time of 4.09942 on 1 procs for 100 steps with 2400 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8088.44046035701 -8477.94971255125 -8477.95775953535 Force two-norm initial, final = 512.64735 0.29531700 Force max component initial, final = 72.534624 0.064156579 Final line search alpha, max atom move = 1.0000000 0.064156579 Iterations, force evaluations = 100 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0002 | 4.0002 | 4.0002 | 0.0 | 97.58 Neigh | 0.05255 | 0.05255 | 0.05255 | 0.0 | 1.28 Comm | 0.02082 | 0.02082 | 0.02082 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02589 | | | 0.63 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9529.00 ave 9529 max 9529 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: 418274.0 ave 418274 max 418274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418274 Ave neighs/atom = 174.28083 Neighbor list builds = 2 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 = 7 33 3 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 : 100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.477 | 6.477 | 6.477 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100 0 -8477.9578 0 -8477.9578 4082.2033 28462.758 106 0 -8478.3097 0 -8478.3097 7.433831 28547.914 Loop time of 0.198628 on 1 procs for 6 steps with 2400 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8477.95775953528 -8478.3096974855 -8478.3097468061 Force two-norm initial, final = 161.84765 0.66033002 Force max component initial, final = 154.45598 0.52072456 Final line search alpha, max atom move = 0.00048822415 0.00025423031 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19287 | 0.19287 | 0.19287 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074689 | 0.00074689 | 0.00074689 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005009 | | | 2.52 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9705.00 ave 9705 max 9705 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: 418602.0 ave 418602 max 418602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418602 Ave neighs/atom = 174.41750 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 = 7 33 3 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) = 6.616 | 6.616 | 6.616 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8478.3097 0 -8478.3097 7.433831 Loop time of 2.543e-06 on 1 procs for 0 steps with 2400 atoms 157.3% 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 | | 2.543e-06 | | |100.00 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9759.00 ave 9759 max 9759 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: 418398.0 ave 418398 max 418398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418398 Ave neighs/atom = 174.33250 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 = 7 33 3 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) = 6.616 | 6.616 | 6.616 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 -8478.3097 -8478.3097 25.593711 126.00405 8.8523097 7.433831 7.433831 29.220237 -0.23679683 -6.6819468 2.3800105 607.75204 Loop time of 2.821e-06 on 1 procs for 0 steps with 2400 atoms 283.6% 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 | | 2.821e-06 | | |100.00 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9759.00 ave 9759 max 9759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209199.0 ave 209199 max 209199 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 418398.0 ave 418398 max 418398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418398 Ave neighs/atom = 174.33250 Neighbor list builds = 0 Dangerous builds = 0 2400 -8478.3097468061 eV 2.38001053633777 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04