LAMMPS (23 Jun 2022) 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 = 3.9211406 3.9211406 3.9211406 Created orthogonal box = (0 -58.027582 0) to (47.379323 58.027582 9.6047938) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8412864 5.5642887 6.4031959 Created 1749 atoms using lattice units in orthogonal box = (0 -58.027582 0) to (47.379323 58.027582 9.6047938) create_atoms CPU = 0.001 seconds 1749 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8412864 5.5642887 6.4031959 Created 1757 atoms using lattice units in orthogonal box = (0 -58.027582 0) to (47.379323 58.027582 9.6047938) create_atoms CPU = 0.001 seconds 1757 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1134) System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 26 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 3501 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_878712978062_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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.83 | 7.83 | 7.83 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2501.4512 0 -2501.4512 1531814.9 127 0 -18090.618 0 -18090.618 12381.98 Loop time of 4.18477 on 1 procs for 127 steps with 3501 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2501.4511601724 -18090.6001868097 -18090.6177279703 Force two-norm initial, final = 40183.555 0.68009987 Force max component initial, final = 4711.7621 0.18759921 Final line search alpha, max atom move = 0.85069234 0.15958921 Iterations, force evaluations = 127 233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1056 | 4.1056 | 4.1056 | 0.0 | 98.11 Neigh | 0.057475 | 0.057475 | 0.057475 | 0.0 | 1.37 Comm | 0.010364 | 0.010364 | 0.010364 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0113 | | | 0.27 Nlocal: 3501 ave 3501 max 3501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12429 ave 12429 max 12429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696758 ave 696758 max 696758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696758 Ave neighs/atom = 199.01685 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.854 | 7.854 | 7.854 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127 0 -18090.618 0 -18090.618 12381.98 52813.064 133 0 -18092.272 0 -18092.272 19.200243 52988.284 Loop time of 0.159817 on 1 procs for 6 steps with 3501 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18090.6177279703 -18092.2606849208 -18092.2717236701 Force two-norm initial, final = 819.64893 8.5856016 Force max component initial, final = 743.34091 7.4960128 Final line search alpha, max atom move = 1.1308568e-05 8.4769173e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15755 | 0.15755 | 0.15755 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003859 | 0.0003859 | 0.0003859 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001882 | | | 1.18 Nlocal: 3501 ave 3501 max 3501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697396 ave 697396 max 697396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697396 Ave neighs/atom = 199.19909 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 8.134 | 8.134 | 8.134 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18092.272 0 -18092.272 19.200243 Loop time of 5.01e-07 on 1 procs for 0 steps with 3501 atoms 199.6% 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 | | 5.01e-07 | | |100.00 Nlocal: 3501 ave 3501 max 3501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697060 ave 697060 max 697060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697060 Ave neighs/atom = 199.10311 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 8.134 | 8.134 | 8.134 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 -18092.272 -18092.272 47.38461 116.615 9.5893269 19.200243 19.200243 226.67795 -79.084893 -89.992328 2.4399237 2017.1542 Loop time of 6.51e-07 on 1 procs for 0 steps with 3501 atoms 460.8% 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 | | 6.51e-07 | | |100.00 Nlocal: 3501 ave 3501 max 3501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348530 ave 348530 max 348530 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697060 ave 697060 max 697060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697060 Ave neighs/atom = 199.10311 Neighbor list builds = 0 Dangerous builds = 0 3501 -18092.2717236701 eV 2.43992369505698 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04