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 = 4.0899742 4.0899742 4.0899742 Created orthogonal box = (0 -40.899742 0) to (5.784097 40.899742 5.784097) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.784097 4.0899742 5.784097 Created 80 atoms using lattice units in orthogonal box = (0 -40.899742 0) to (5.784097 40.899742 5.784097) create_atoms CPU = 0.000 seconds 80 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.784097 4.0899742 5.784097 Created 84 atoms using lattice units in orthogonal box = (0 -40.899742 0) to (5.784097 40.899742 5.784097) create_atoms CPU = 0.000 seconds 84 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 ghost atom cutoff = 8 binsize = 4, bins = 2 21 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 160 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_108983864770_005#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 ghost atom cutoff = 8 binsize = 4, bins = 2 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.43 | 4.43 | 4.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -456.00218 0 -456.00218 0.02482411 1 0 -456.00218 0 -456.00218 0.02482411 Loop time of 0.0011847 on 1 procs for 1 steps with 160 atoms 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.002176328597 -456.002176328597 -456.002176328603 Force two-norm initial, final = 6.2814763e-08 2.1395468e-08 Force max component initial, final = 2.2193013e-08 7.5449088e-09 Final line search alpha, max atom move = 1 7.5449088e-09 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0011333 | 0.0011333 | 0.0011333 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.7151e-05 | 2.7151e-05 | 2.7151e-05 | 0.0 | 2.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.422e-05 | | | 2.04 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 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: 21440 ave 21440 max 21440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21440 Ave neighs/atom = 134 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.43 | 4.43 | 4.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -456.00218 0 -456.00218 0.02482411 2736.6653 2 0 -456.00218 0 -456.00218 -5.3042328e-06 2736.6654 Loop time of 0.0012515 on 1 procs for 1 steps with 160 atoms 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.002176328603 -456.002176328603 -456.002176328603 Force two-norm initial, final = 7.344221e-05 4.6525325e-08 Force max component initial, final = 4.2419161e-05 4.0274419e-08 Final line search alpha, max atom move = 1 4.0274419e-08 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0011502 | 0.0011502 | 0.0011502 | 0.0 | 91.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.216e-05 | 3.216e-05 | 3.216e-05 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.917e-05 | | | 5.53 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 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: 21440 ave 21440 max 21440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21440 Ave neighs/atom = 134 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 ghost atom cutoff = 8 binsize = 4, bins = 2 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.596 | 4.596 | 4.596 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -456.00218 0 -456.00218 -5.3042328e-06 Loop time of 6.61e-07 on 1 procs for 0 steps with 160 atoms 0.0% 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 | | 6.61e-07 | | |100.00 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 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: 21440 ave 21440 max 21440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21440 Ave neighs/atom = 134 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 ghost atom cutoff = 8 binsize = 4, bins = 2 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.596 | 4.596 | 4.596 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 -456.00218 -456.00218 5.784097 81.799484 5.784097 -5.3042328e-06 -5.3042328e-06 3.8329381e-06 -2.3578596e-05 3.8329598e-06 2.8920485 2.2718687e-16 Loop time of 4.41e-07 on 1 procs for 0 steps with 160 atoms 226.8% 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 | | 4.41e-07 | | |100.00 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10720 ave 10720 max 10720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21440 ave 21440 max 21440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21440 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 160 -456.001239672603 eV 2.89204850047071 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00