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 = 3.6406460 3.6406460 3.6406460 Created orthogonal box = (0.0000000 -43.076705 0.0000000) to (52.757973 43.076705 8.9177251) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0294826 5.5384334 5.9451500 Created 1661 atoms using lattice units in orthogonal box = (0.0000000 -43.076705 0.0000000) to (52.757973 43.076705 8.9177251) create_atoms CPU = 0.003 seconds 1661 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0294826 5.5384334 5.9451500 Created 1685 atoms using lattice units in orthogonal box = (0.0000000 -43.076705 0.0000000) to (52.757973 43.076705 8.9177251) create_atoms CPU = 0.003 seconds 1685 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 11 18 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3346 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_945018740343_000#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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 11 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.95 | 12.95 | 12.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10319.48 0 -10319.48 68982.744 57 0 -10911.033 0 -10911.033 554.92235 Loop time of 10.5983 on 1 procs for 57 steps with 3346 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10319.4796443242 -10911.0230386359 -10911.0328927876 Force two-norm initial, final = 658.83715 0.27080128 Force max component initial, final = 94.260174 0.018004962 Final line search alpha, max atom move = 1.0000000 0.018004962 Iterations, force evaluations = 57 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.309 | 10.309 | 10.309 | 0.0 | 97.27 Neigh | 0.24627 | 0.24627 | 0.24627 | 0.0 | 2.32 Comm | 0.021422 | 0.021422 | 0.021422 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02177 | | | 0.21 Nlocal: 3346.00 ave 3346 max 3346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13975.0 ave 13975 max 13975 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: 1.06027e+06 ave 1.06027e+06 max 1.06027e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060266 Ave neighs/atom = 316.87567 Neighbor list builds = 4 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 11 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.95 | 12.95 | 12.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -10911.033 0 -10911.033 554.92235 40533.55 60 0 -10911.107 0 -10911.107 -8.3462897 40549.211 Loop time of 0.782892 on 1 procs for 3 steps with 3346 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 = -10911.0328927878 -10911.1035593067 -10911.1074856927 Force two-norm initial, final = 73.091974 2.2991199 Force max component initial, final = 66.907736 1.9682976 Final line search alpha, max atom move = 3.4772231e-05 6.8442097e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77778 | 0.77778 | 0.77778 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074635 | 0.00074635 | 0.00074635 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004369 | | | 0.56 Nlocal: 3346.00 ave 3346 max 3346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13998.0 ave 13998 max 13998 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: 1.06003e+06 ave 1.06003e+06 max 1.06003e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060034 Ave neighs/atom = 316.80634 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 11 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.46 | 12.46 | 12.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10911.107 0 -10911.107 -8.3462897 Loop time of 4.173e-06 on 1 procs for 0 steps with 3346 atoms 215.7% 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 | | 4.173e-06 | | |100.00 Nlocal: 3346.00 ave 3346 max 3346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031.0 ave 14031 max 14031 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: 1.05993e+06 ave 1.05993e+06 max 1.05993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1059928 Ave neighs/atom = 316.77466 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 11 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.46 | 12.46 | 12.46 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 -10911.107 -10911.107 52.69949 86.306384 8.9152407 -8.3462897 -8.3462897 44.781031 7.9296169 -77.749518 2.2372204 1873.6555 Loop time of 2.847e-06 on 1 procs for 0 steps with 3346 atoms 245.9% 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 | | 2.847e-06 | | |100.00 Nlocal: 3346.00 ave 3346 max 3346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031.0 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 529964.0 ave 529964 max 529964 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.05993e+06 ave 1.05993e+06 max 1.05993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1059928 Ave neighs/atom = 316.77466 Neighbor list builds = 0 Dangerous builds = 0 3346 -10911.1074856927 eV 2.23722044585374 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12