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 = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0.0000000 -59.152527 0.0000000) to (41.827153 59.152527 5.1100000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2428586 5.7386780 5.1100000 Created 1072 atoms using lattice units in orthogonal box = (0.0000000 -59.152527 0.0000000) to (41.827153 59.152527 5.1100000) create_atoms CPU = 0.005 seconds 1072 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2428586 5.7386780 5.1100000 Created 1080 atoms using lattice units in orthogonal box = (0.0000000 -59.152527 0.0000000) to (41.827153 59.152527 5.1100000) create_atoms CPU = 0.005 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 30 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2152 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_380272712420_001#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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.060 | 6.060 | 6.060 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6882.9602 0 -6882.9602 83044.007 84 0 -7601.8838 0 -7601.8838 8612.8557 Loop time of 39.2461 on 1 procs for 84 steps with 2152 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 = -6882.96022913711 -7601.87647392562 -7601.8837681039 Force two-norm initial, final = 523.36528 0.22890199 Force max component initial, final = 84.587587 0.017275395 Final line search alpha, max atom move = 1.0000000 0.017275395 Iterations, force evaluations = 84 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.142 | 39.142 | 39.142 | 0.0 | 99.73 Neigh | 0.024737 | 0.024737 | 0.024737 | 0.0 | 0.06 Comm | 0.043341 | 0.043341 | 0.043341 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03615 | | | 0.09 Nlocal: 2152.00 ave 2152 max 2152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12131.0 ave 12131 max 12131 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: 382464.0 ave 382464 max 382464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382464 Ave neighs/atom = 177.72491 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.060 | 6.060 | 6.060 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84 0 -7601.8838 0 -7601.8838 8612.8557 25286.138 89 0 -7602.3759 0 -7602.3759 182.95049 25434.992 Loop time of 1.8591 on 1 procs for 5 steps with 2152 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 = -7601.88376810392 -7602.37465698419 -7602.37591728194 Force two-norm initial, final = 242.30137 5.5139902 Force max component initial, final = 178.84402 4.6092443 Final line search alpha, max atom move = 0.00014659773 0.00067570478 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8503 | 1.8503 | 1.8503 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007333 | | | 0.39 Nlocal: 2152.00 ave 2152 max 2152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12204.0 ave 12204 max 12204 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: 381040.0 ave 381040 max 381040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381040 Ave neighs/atom = 177.06320 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.197 | 6.197 | 6.197 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7602.3759 0 -7602.3759 182.95049 Loop time of 4.445e-06 on 1 procs for 0 steps with 2152 atoms 225.0% 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 | | 4.445e-06 | | |100.00 Nlocal: 2152.00 ave 2152 max 2152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12204.0 ave 12204 max 12204 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: 380208.0 ave 380208 max 380208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380208 Ave neighs/atom = 176.67658 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.197 | 6.197 | 6.197 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 -7602.3759 -7602.3759 41.897624 118.79456 5.1102914 182.95049 182.95049 167.5521 291.5424 89.756955 2.4000376 1051.4206 Loop time of 4.757e-06 on 1 procs for 0 steps with 2152 atoms 231.2% 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 | | 4.757e-06 | | |100.00 Nlocal: 2152.00 ave 2152 max 2152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12204.0 ave 12204 max 12204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190104.0 ave 190104 max 190104 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 380208.0 ave 380208 max 380208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380208 Ave neighs/atom = 176.67658 Neighbor list builds = 0 Dangerous builds = 0 2152 -7602.37591728194 eV 2.40003762760888 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:42