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 = 2.8502431 2.8502431 2.8502431 Created orthogonal box = (0 -48.704975 0) to (24.352488 48.704975 2.8502431) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6695529 3.6695529 2.8502431 Created 292 atoms using lattice units in orthogonal box = (0 -48.704975 0) to (24.352488 48.704975 2.8502431) create_atoms CPU = 0.002 seconds 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6695529 3.6695529 2.8502431 Created 293 atoms using lattice units in orthogonal box = (0 -48.704975 0) to (24.352488 48.704975 2.8502431) create_atoms CPU = 0.001 seconds 293 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 8 32 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 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 585 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_304347095149_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: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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 8 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.497 | 4.497 | 4.497 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2419.0223 0 -2419.0223 49476.51 27 0 -2499.17 0 -2499.17 9596.3889 Loop time of 4.70362 on 1 procs for 27 steps with 585 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 = -2419.02233929566 -2499.16756934237 -2499.16998431769 Force two-norm initial, final = 428.9927 0.16041686 Force max component initial, final = 297.47129 0.039489001 Final line search alpha, max atom move = 1 0.039489001 Iterations, force evaluations = 27 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6948 | 4.6948 | 4.6948 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004562 | 0.004562 | 0.004562 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004271 | | | 0.09 Nlocal: 585 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4355 ave 4355 max 4355 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: 38132 ave 38132 max 38132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38132 Ave neighs/atom = 65.182906 Neighbor list builds = 0 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 8 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.497 | 4.497 | 4.497 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -2499.17 0 -2499.17 9596.3889 6761.2742 39 0 -2499.6176 0 -2499.6176 -65.78283 6799.8824 Loop time of 1.4726 on 1 procs for 12 steps with 585 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2499.16998431769 -2499.61736289633 -2499.6176064524 Force two-norm initial, final = 90.925796 0.64239393 Force max component initial, final = 86.892936 0.41803931 Final line search alpha, max atom move = 0.0010092447 0.00042190396 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4588 | 1.4588 | 1.4588 | 0.0 | 99.06 Neigh | 0.0073608 | 0.0073608 | 0.0073608 | 0.0 | 0.50 Comm | 0.0015676 | 0.0015676 | 0.0015676 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00489 | | | 0.33 Nlocal: 585 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4325 ave 4325 max 4325 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: 37956 ave 37956 max 37956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37956 Ave neighs/atom = 64.882051 Neighbor list builds = 1 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 8 33 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.694 | 4.694 | 4.694 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2499.6176 0 -2499.6176 -65.78283 Loop time of 7.458e-06 on 1 procs for 0 steps with 585 atoms 187.7% 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 | | 7.458e-06 | | |100.00 Nlocal: 585 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4325 ave 4325 max 4325 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: 37956 ave 37956 max 37956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37956 Ave neighs/atom = 64.882051 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 8 33 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.694 | 4.694 | 4.694 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 -2499.6176 -2499.6176 24.375013 98.460693 2.8333072 -65.78283 -65.78283 -98.588803 -37.343864 -61.415823 2.2692858 314.34087 Loop time of 6.294e-06 on 1 procs for 0 steps with 585 atoms 270.1% 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 | | 6.294e-06 | | |100.00 Nlocal: 585 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4325 ave 4325 max 4325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18978 ave 18978 max 18978 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37956 ave 37956 max 37956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37956 Ave neighs/atom = 64.882051 Neighbor list builds = 0 Dangerous builds = 0 585 -2499.6176064524 eV 2.26928584765372 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06