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 = 3.6149590 3.6149590 3.6149590 Created orthogonal box = (0.0000000 -43.379508 0.0000000) to (15.336972 43.379508 5.1123241) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1123241 6.0249317 5.1123241 Created 288 atoms using lattice units in orthogonal box = (0.0000000 -43.379508 0.0000000) to (15.336972 43.379508 5.1123241) create_atoms CPU = 0.001 seconds 288 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1123241 6.0249317 5.1123241 Created 292 atoms using lattice units in orthogonal box = (0.0000000 -43.379508 0.0000000) to (15.336972 43.379508 5.1123241) create_atoms CPU = 0.001 seconds 292 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 = 7.7157521 ghost atom cutoff = 7.7157521 binsize = 3.8578761, bins = 4 23 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 7.715752124786377 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 576 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_127245782811_005#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 = 7.7157521 ghost atom cutoff = 7.7157521 binsize = 3.8578761, bins = 4 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.715752124786377 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) = 4.919 | 4.919 | 4.919 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2005.7081 0 -2005.7081 20454.094 52 0 -2031.3903 0 -2031.3903 11615.816 Loop time of 0.729435 on 1 procs for 52 steps with 576 atoms 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2005.70813613496 -2031.38879955169 -2031.39026782137 Force two-norm initial, final = 44.866086 0.11646480 Force max component initial, final = 8.8501661 0.010484581 Final line search alpha, max atom move = 1.0000000 0.010484581 Iterations, force evaluations = 52 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71959 | 0.71959 | 0.71959 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005568 | 0.005568 | 0.005568 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004279 | | | 0.59 Nlocal: 576.000 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832.00 ave 4832 max 4832 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: 100728.0 ave 100728 max 100728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100728 Ave neighs/atom = 174.87500 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 = 7.7157521 ghost atom cutoff = 7.7157521 binsize = 3.8578761, bins = 4 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.715752124786377 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.919 | 4.919 | 4.919 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -2031.3903 0 -2031.3903 11615.816 6802.564 63 0 -2031.8244 0 -2031.8244 31.582373 6857.1862 Loop time of 0.0775731 on 1 procs for 11 steps with 576 atoms 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2031.39026782136 -2031.8239111533 -2031.82440718 Force two-norm initial, final = 102.40083 0.72468432 Force max component initial, final = 95.034378 0.60909941 Final line search alpha, max atom move = 0.00068022138 0.00041432244 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074183 | 0.074183 | 0.074183 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062953 | 0.00062953 | 0.00062953 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00276 | | | 3.56 Nlocal: 576.000 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888.00 ave 4888 max 4888 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: 99480.0 ave 99480 max 99480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99480 Ave neighs/atom = 172.70833 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 = 7.7157521 ghost atom cutoff = 7.7157521 binsize = 3.8578761, bins = 4 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.715752124786377 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) = 5.057 | 5.057 | 5.057 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2031.8244 0 -2031.8244 31.582373 Loop time of 2.215e-06 on 1 procs for 0 steps with 576 atoms 135.4% 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 | | 2.215e-06 | | |100.00 Nlocal: 576.000 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4904.00 ave 4904 max 4904 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: 99064.0 ave 99064 max 99064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99064 Ave neighs/atom = 171.98611 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 = 7.7157521 ghost atom cutoff = 7.7157521 binsize = 3.8578761, bins = 4 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.715752124786377 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) = 5.057 | 5.057 | 5.057 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 -2031.8244 -2031.8244 15.314138 87.622417 5.1102032 31.582373 31.582373 -30.06701 143.73191 -18.917781 2.375955 264.42481 Loop time of 2.478e-06 on 1 procs for 0 steps with 576 atoms 201.8% 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 | | 2.478e-06 | | |100.00 Nlocal: 576.000 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4904.00 ave 4904 max 4904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49532.0 ave 49532 max 49532 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99064.0 ave 99064 max 99064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99064 Ave neighs/atom = 171.98611 Neighbor list builds = 0 Dangerous builds = 0 576 -2031.82440718 eV 2.37595498959085 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01