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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -33.398425 0.0000000) to (16.697781 33.398425 2.8636458) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9288896 3.9288896 2.8636458 Created 138 atoms using lattice units in orthogonal box = (0.0000000 -33.398425 0.0000000) to (16.697781 33.398425 2.8636458) create_atoms CPU = 0.002 seconds 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9288896 3.9288896 2.8636458 Created 138 atoms using lattice units in orthogonal box = (0.0000000 -33.398425 0.0000000) to (16.697781 33.398425 2.8636458) create_atoms CPU = 0.001 seconds 138 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 5 20 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 268 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_260546967793_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.421 | 4.421 | 4.421 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1137.461 0 -1137.461 -3100.7162 27 0 -1142.5985 0 -1142.5985 -15615 Loop time of 3.70935 on 1 procs for 27 steps with 268 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 = -1137.46101967669 -1142.59781845269 -1142.59853357408 Force two-norm initial, final = 9.4980879 0.080659278 Force max component initial, final = 3.3258044 0.020029877 Final line search alpha, max atom move = 1.0000000 0.020029877 Iterations, force evaluations = 27 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7025 | 3.7025 | 3.7025 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037075 | 0.0037075 | 0.0037075 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003119 | | | 0.08 Nlocal: 268.000 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2884.00 ave 2884 max 2884 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: 29512.0 ave 29512 max 29512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29512 Ave neighs/atom = 110.11940 Neighbor list builds = 0 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.422 | 4.422 | 4.422 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -1142.5985 0 -1142.5985 -15615 3193.9935 38 0 -1142.8225 0 -1142.8225 -55.922021 3164.1313 Loop time of 1.08267 on 1 procs for 11 steps with 268 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 = -1142.59853357408 -1142.8223195175 -1142.8225412991 Force two-norm initial, final = 49.808631 0.41994094 Force max component initial, final = 45.000039 0.28886578 Final line search alpha, max atom move = 0.0011041000 0.00031893671 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0781 | 1.0781 | 1.0781 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003563 | | | 0.33 Nlocal: 268.000 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2912.00 ave 2912 max 2912 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: 29720.0 ave 29720 max 29720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29720 Ave neighs/atom = 110.89552 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.560 | 4.560 | 4.560 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1142.8225 0 -1142.8225 -55.922021 Loop time of 7.728e-06 on 1 procs for 0 steps with 268 atoms 168.2% 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 | | 7.728e-06 | | |100.00 Nlocal: 268.000 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2912.00 ave 2912 max 2912 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: 29728.0 ave 29728 max 29728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29728 Ave neighs/atom = 110.92537 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.560 | 4.560 | 4.560 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 -1142.8225 -1142.8225 16.714655 66.79685 2.8340082 -55.922021 -55.922021 146.4167 -422.51522 108.33246 2.3221384 197.56635 Loop time of 6.886e-06 on 1 procs for 0 steps with 268 atoms 261.4% 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 | | 6.886e-06 | | |100.00 Nlocal: 268.000 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2912.00 ave 2912 max 2912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14864.0 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29728.0 ave 29728 max 29728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29728 Ave neighs/atom = 110.92537 Neighbor list builds = 0 Dangerous builds = 0 268 -1142.8225412991 eV 2.32213842439604 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05