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 = 3.89 3.89 3.89 Created orthogonal box = (0 -42.79 0) to (5.5012907 42.79 5.5012907) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5012907 3.89 5.5012907 Created 88 atoms using lattice units in orthogonal box = (0 -42.79 0) to (5.5012907 42.79 5.5012907) create_atoms CPU = 0.000 seconds 88 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5012907 3.89 5.5012907 Created 92 atoms using lattice units in orthogonal box = (0 -42.79 0) to (5.5012907 42.79 5.5012907) create_atoms CPU = 0.000 seconds 92 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 24 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 7.300000000000011 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 176 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_169076431435_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.300000000000011 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) = 4.441 | 4.441 | 4.441 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -688.16 0 -688.16 0.032946802 1 0 -688.16 0 -688.16 0.032946801 Loop time of 0.00109281 on 1 procs for 1 steps with 176 atoms 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -688.159999984942 -688.159999984942 -688.159999984947 Force two-norm initial, final = 9.0476639e-08 3.064507e-08 Force max component initial, final = 3.188776e-08 1.0685517e-08 Final line search alpha, max atom move = 1 1.0685517e-08 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0010396 | 0.0010396 | 0.0010396 | 0.0 | 95.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.9385e-05 | 2.9385e-05 | 2.9385e-05 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.385e-05 | | | 2.18 Nlocal: 176 ave 176 max 176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 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: 23584 ave 23584 max 23584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23584 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.300000000000011 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) = 4.441 | 4.441 | 4.441 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -688.16 0 -688.16 0.032946801 2590.0102 2 0 -688.16 0 -688.16 -1.1217555e-05 2590.0102 Loop time of 0.00116009 on 1 procs for 1 steps with 176 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 = -688.159999984945 -688.159999984945 -688.159999985034 Force two-norm initial, final = 9.2249724e-05 6.1209039e-08 Force max component initial, final = 5.327903e-05 5.2990222e-08 Final line search alpha, max atom move = 1 5.2990222e-08 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0010522 | 0.0010522 | 0.0010522 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.8302e-05 | 2.8302e-05 | 2.8302e-05 | 0.0 | 2.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.959e-05 | | | 6.86 Nlocal: 176 ave 176 max 176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 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: 23584 ave 23584 max 23584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23584 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.300000000000011 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) = 4.609 | 4.609 | 4.609 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -688.16 0 -688.16 -1.1217555e-05 Loop time of 5.61e-07 on 1 procs for 0 steps with 176 atoms 178.3% 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 | | 5.61e-07 | | |100.00 Nlocal: 176 ave 176 max 176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 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: 23584 ave 23584 max 23584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23584 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.300000000000011 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) = 4.609 | 4.609 | 4.609 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 -688.16 -688.16 5.5012908 85.58 5.5012908 -1.1217555e-05 -1.1217555e-05 -4.3651148e-07 -3.2779673e-05 -4.3647989e-07 2.7506454 1.9004982e-16 Loop time of 4.81e-07 on 1 procs for 0 steps with 176 atoms 207.9% 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 | | 4.81e-07 | | |100.00 Nlocal: 176 ave 176 max 176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11792 ave 11792 max 11792 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23584 ave 23584 max 23584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23584 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 176 -688.159999985034 eV 2.75064537570992 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00