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 = 4.077998 4.077998 4.077998 Created orthogonal box = (0 -61.576419 0) to (43.541104 61.576419 5.7671601) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8749111 5.9415843 5.7671601 Created 912 atoms using lattice units in orthogonal box = (0 -61.576419 0) to (43.541104 61.576419 5.7671601) create_atoms CPU = 0.001 seconds 912 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8749111 5.9415843 5.7671601 Created 916 atoms using lattice units in orthogonal box = (0 -61.576419 0) to (43.541104 61.576419 5.7671601) create_atoms CPU = 0.001 seconds 916 atoms in group lower Displacing atoms ... 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 = 8.0503298 ghost atom cutoff = 8.0503298 binsize = 4.0251649, bins = 11 31 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 8.050329829999999 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1824 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_188701096956_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: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 = 8.0503298 ghost atom cutoff = 8.0503298 binsize = 4.0251649, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.050329829999999 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) = 5.568 | 5.568 | 5.568 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 11204.844 0 11204.844 3692779.9 90 0 -7155.4949 0 -7155.4949 1702.7064 Loop time of 0.89606 on 1 procs for 90 steps with 1824 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 = 11204.8443963205 -7155.48815848681 -7155.49485806465 Force two-norm initial, final = 83944.385 0.22211415 Force max component initial, final = 13888.947 0.033707326 Final line search alpha, max atom move = 1 0.033707326 Iterations, force evaluations = 90 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87115 | 0.87115 | 0.87115 | 0.0 | 97.22 Neigh | 0.014572 | 0.014572 | 0.014572 | 0.0 | 1.63 Comm | 0.0057651 | 0.0057651 | 0.0057651 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004576 | | | 0.51 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8868 ave 8868 max 8868 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: 244016 ave 244016 max 244016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244016 Ave neighs/atom = 133.7807 Neighbor list builds = 2 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 = 8.0503298 ghost atom cutoff = 8.0503298 binsize = 4.0251649, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.050329829999999 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.573 | 5.573 | 5.573 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -7155.4949 0 -7155.4949 1702.7064 30924.726 93 0 -7155.5428 0 -7155.5428 77.211064 30952.915 Loop time of 0.0320756 on 1 procs for 3 steps with 1824 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7155.49485806465 -7155.5426646013 -7155.54278804773 Force two-norm initial, final = 66.61135 2.9882377 Force max component initial, final = 57.667096 2.1128298 Final line search alpha, max atom move = 0.00033008837 0.00069742055 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03114 | 0.03114 | 0.03114 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019324 | 0.00019324 | 0.00019324 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007426 | | | 2.32 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9456 ave 9456 max 9456 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: 243800 ave 243800 max 243800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243800 Ave neighs/atom = 133.66228 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 = 8.0503298 ghost atom cutoff = 8.0503298 binsize = 4.0251649, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.050329829999999 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) = 5.815 | 5.815 | 5.815 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7155.5428 0 -7155.5428 77.211064 Loop time of 6.81e-07 on 1 procs for 0 steps with 1824 atoms 146.8% 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 | | 6.81e-07 | | |100.00 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9456 ave 9456 max 9456 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: 243728 ave 243728 max 243728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243728 Ave neighs/atom = 133.62281 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 = 8.0503298 ghost atom cutoff = 8.0503298 binsize = 4.0251649, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.050329829999999 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) = 5.815 | 5.815 | 5.815 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 -7155.5428 -7155.5428 43.609772 123.1905 5.7615661 77.211064 77.211064 107.95067 109.39717 14.285353 2.7199425 1125.5522 Loop time of 5.01e-07 on 1 procs for 0 steps with 1824 atoms 399.2% 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 | | 5.01e-07 | | |100.00 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9456 ave 9456 max 9456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121864 ave 121864 max 121864 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243728 ave 243728 max 243728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243728 Ave neighs/atom = 133.62281 Neighbor list builds = 0 Dangerous builds = 0 1824 -7155.54278804773 eV 2.71994250169932 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01