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 = 3.3901167 3.3901167 3.3901167 Created orthogonal box = (0.0000000 -54.663989 0.0000000) to (27.331994 54.663989 3.3901167) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6254144 4.6254144 3.3901167 Created 260 atoms using lattice units in orthogonal box = (0.0000000 -54.663989 0.0000000) to (27.331994 54.663989 3.3901167) create_atoms CPU = 0.001 seconds 260 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6254144 4.6254144 3.3901167 Created 261 atoms using lattice units in orthogonal box = (0.0000000 -54.663989 0.0000000) to (27.331994 54.663989 3.3901167) create_atoms CPU = 0.000 seconds 261 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 11 1 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 517 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_959249795837_003#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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 11 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 12.14 | 12.14 | 12.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1941298.5 0 1941298.5 1.2428027e+09 196 0 -18427.492 0 -18427.492 -58693.174 Loop time of 4.35671 on 1 procs for 196 steps with 517 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 1941298.4763516 -18427.4768102524 -18427.4920395691 Force two-norm initial, final = 20778763.0 2.0585020 Force max component initial, final = 9862444.6 0.55030440 Final line search alpha, max atom move = 0.10583249 0.058240086 Iterations, force evaluations = 196 367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1258 | 4.1258 | 4.1258 | 0.0 | 94.70 Neigh | 0.12194 | 0.12194 | 0.12194 | 0.0 | 2.80 Comm | 0.083365 | 0.083365 | 0.083365 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02562 | | | 0.59 Nlocal: 517.000 ave 517 max 517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22597.0 ave 22597 max 22597 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: 957280.0 ave 957280 max 957280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 957280 Ave neighs/atom = 1851.6054 Neighbor list builds = 3 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 11 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 196 0 -18427.492 0 -18427.492 -58693.174 10130.183 687 0 -19002.083 0 -19002.083 -2836.7261 9918.8147 Loop time of 7.97698 on 1 procs for 491 steps with 517 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 = -18427.4920395691 -19002.0673625213 -19002.0831899238 Force two-norm initial, final = 4272.5077 71.358113 Force max component initial, final = 3780.8461 49.218101 Final line search alpha, max atom move = 1.7906705e-05 0.00088133403 Iterations, force evaluations = 491 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1959 | 7.1959 | 7.1959 | 0.0 | 90.21 Neigh | 0.2369 | 0.2369 | 0.2369 | 0.0 | 2.97 Comm | 0.10911 | 0.10911 | 0.10911 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.435 | | | 5.45 Nlocal: 517.000 ave 517 max 517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23549.0 ave 23549 max 23549 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: 969976.0 ave 969976 max 969976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969976 Ave neighs/atom = 1876.1625 Neighbor list builds = 6 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 11.68 | 11.68 | 11.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19002.083 0 -19002.083 -2836.7261 Loop time of 2.256e-06 on 1 procs for 0 steps with 517 atoms 177.3% 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 | | 2.256e-06 | | |100.00 Nlocal: 517.000 ave 517 max 517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25253.0 ave 25253 max 25253 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: 973334.0 ave 973334 max 973334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973334 Ave neighs/atom = 1882.6576 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 11.68 | 11.68 | 11.68 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 -19002.083 -19002.083 28.270403 115.84025 3.028784 -2836.7261 -2836.7261 2568.4788 -8423.7136 -2654.9433 2.8480975 2173.3272 Loop time of 2.897e-06 on 1 procs for 0 steps with 517 atoms 310.7% 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 | | 2.897e-06 | | |100.00 Nlocal: 517.000 ave 517 max 517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25253.0 ave 25253 max 25253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486667.0 ave 486667 max 486667 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973334.0 ave 973334 max 973334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973334 Ave neighs/atom = 1882.6576 Neighbor list builds = 0 Dangerous builds = 0 517 -19002.0831899238 eV 2.84809753852831 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12