LAMMPS (2 Aug 2023 - Update 1) 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 = 3.8903564 3.8903564 3.8903564 Created orthogonal box = (0 -74.4269 0) to (42.970391 74.4269 6.7382949) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3398937 5.6938612 6.7382949 Created 1464 atoms using lattice units in orthogonal box = (0 -74.4269 0) to (42.970391 74.4269 6.7382949) create_atoms CPU = 0.001 seconds 1464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3398937 5.6938612 6.7382949 Created 1466 atoms using lattice units in orthogonal box = (0 -74.4269 0) to (42.970391 74.4269 6.7382949) create_atoms CPU = 0.001 seconds 1466 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 9 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 2926 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_870117231765_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 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 11.71 | 11.71 | 11.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10871.237 0 -10871.237 35778.793 106 0 -11409.227 0 -11409.227 6079.4213 Loop time of 3.972 on 1 procs for 106 steps with 2926 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10871.2368702389 -11409.216879353 -11409.2268169917 Force two-norm initial, final = 758.83748 0.33993902 Force max component initial, final = 213.46306 0.09691454 Final line search alpha, max atom move = 0.91287733 0.088471086 Iterations, force evaluations = 106 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8509 | 3.8509 | 3.8509 | 0.0 | 96.95 Neigh | 0.095616 | 0.095616 | 0.095616 | 0.0 | 2.41 Comm | 0.014862 | 0.014862 | 0.014862 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01058 | | | 0.27 Nlocal: 2926 ave 2926 max 2926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16350 ave 16350 max 16350 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: 734188 ave 734188 max 734188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734188 Ave neighs/atom = 250.91866 Neighbor list builds = 5 Dangerous builds = 0 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 11.72 | 11.72 | 11.72 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106 0 -11409.227 0 -11409.227 6079.4213 43100.195 110 0 -11409.558 0 -11409.558 -40.489998 43235.668 Loop time of 0.161481 on 1 procs for 4 steps with 2926 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11409.2268169917 -11409.5577867577 -11409.5579713798 Force two-norm initial, final = 291.93627 1.9795738 Force max component initial, final = 220.59604 1.3769784 Final line search alpha, max atom move = 0.00032367387 0.00044569193 Iterations, force evaluations = 4 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15903 | 0.15903 | 0.15903 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048902 | 0.00048902 | 0.00048902 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001966 | | | 1.22 Nlocal: 2926 ave 2926 max 2926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16342 ave 16342 max 16342 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: 734292 ave 734292 max 734292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734292 Ave neighs/atom = 250.9542 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.23 | 11.23 | 11.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11409.558 0 -11409.558 -40.489998 Loop time of 9.72e-07 on 1 procs for 0 steps with 2926 atoms 411.5% 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 | | 9.72e-07 | | |100.00 Nlocal: 2926 ave 2926 max 2926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16342 ave 16342 max 16342 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: 733024 ave 733024 max 733024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733024 Ave neighs/atom = 250.52085 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.23 | 11.23 | 11.23 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 -11409.558 -11409.558 42.962837 149.27343 6.7416577 -40.489998 -40.489998 -43.218908 -51.170295 -27.080791 2.4853338 1195.6015 Loop time of 1.172e-06 on 1 procs for 0 steps with 2926 atoms 511.9% 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 | | 1.172e-06 | | |100.00 Nlocal: 2926 ave 2926 max 2926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16342 ave 16342 max 16342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 366512 ave 366512 max 366512 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733024 ave 733024 max 733024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733024 Ave neighs/atom = 250.52085 Neighbor list builds = 0 Dangerous builds = 0 2926 -11409.5579713798 eV 2.48533376125871 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04