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 = 3.6375068 3.6375068 3.6375068 Created orthogonal box = (0 -46.582816 0) to (23.291408 46.582816 3.6375068) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1127481 5.1127481 3.6375068 Created 327 atoms using lattice units in orthogonal box = (0 -46.582816 0) to (23.291408 46.582816 3.6375068) create_atoms CPU = 0.000 seconds 327 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1127481 5.1127481 3.6375068 Created 329 atoms using lattice units in orthogonal box = (0 -46.582816 0) to (23.291408 46.582816 3.6375068) create_atoms CPU = 0.000 seconds 329 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 ghost atom cutoff = 9 binsize = 4.5, bins = 6 21 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 656 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_865505436319_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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 6 21 1 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) = 4.961 | 4.961 | 4.961 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 5718.0063 0 5718.0063 7224.8872 49 0 5680.4513 0 5680.4513 6816.3703 Loop time of 0.383811 on 1 procs for 49 steps with 656 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 = 5718.00630973326 5680.45674935375 5680.45134253184 Force two-norm initial, final = 27.27294 0.2487586 Force max component initial, final = 4.7381634 0.031902669 Final line search alpha, max atom move = 1 0.031902669 Iterations, force evaluations = 49 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37604 | 0.37604 | 0.37604 | 0.0 | 97.98 Neigh | 0.0040912 | 0.0040912 | 0.0040912 | 0.0 | 1.07 Comm | 0.0025638 | 0.0025638 | 0.0025638 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001114 | | | 0.29 Nlocal: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7658 ave 7658 max 7658 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: 161782 ave 161782 max 161782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161782 Ave neighs/atom = 246.6189 Neighbor list builds = 1 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 = 6 21 1 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.956 | 4.956 | 4.956 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 5680.4513 0 5680.4513 6816.3703 7893.2398 54 0 5680.3136 0 5680.3136 117.73753 7929.7538 Loop time of 0.0313426 on 1 procs for 5 steps with 656 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 = 5680.45134253184 5680.3140183464 5680.31357473862 Force two-norm initial, final = 68.106726 1.4221114 Force max component initial, final = 59.580809 1.358041 Final line search alpha, max atom move = 0.00035430808 0.0004811649 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030636 | 0.030636 | 0.030636 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016469 | 0.00016469 | 0.00016469 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005423 | | | 1.73 Nlocal: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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: 162034 ave 162034 max 162034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162034 Ave neighs/atom = 247.00305 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 = 6 21 1 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) = 5.166 | 5.166 | 5.166 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 5680.3136 0 5680.3136 117.73753 Loop time of 7.32e-07 on 1 procs for 0 steps with 656 atoms 136.6% 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 | | 7.32e-07 | | |100.00 Nlocal: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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: 161736 ave 161736 max 161736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161736 Ave neighs/atom = 246.54878 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 = 6 21 1 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) = 5.166 | 5.166 | 5.166 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 5680.3136 5680.3136 23.275024 93.543102 3.6421498 117.73753 117.73753 51.639012 275.49871 26.07488 2.2651806 145.62869 Loop time of 4.91e-07 on 1 procs for 0 steps with 656 atoms 203.7% 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 | | 4.91e-07 | | |100.00 Nlocal: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80868 ave 80868 max 80868 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161736 ave 161736 max 161736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161736 Ave neighs/atom = 246.54878 Neighbor list builds = 0 Dangerous builds = 0 656 -1473.25720126138 eV 2.26518057396471 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00