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 = 3.8848589 3.8848589 3.8848589 Created orthogonal box = (0 -41.478943 0) to (23.947879 41.478943 6.728773) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3020733 5.821606 6.728773 Created 456 atoms using lattice units in orthogonal box = (0 -41.478943 0) to (23.947879 41.478943 6.728773) create_atoms CPU = 0.000 seconds 456 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3020733 5.821606 6.728773 Created 458 atoms using lattice units in orthogonal box = (0 -41.478943 0) to (23.947879 41.478943 6.728773) create_atoms CPU = 0.000 seconds 458 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 = 7.35 ghost atom cutoff = 7.35 binsize = 3.675, bins = 7 23 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 7.35 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 912 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_114797992931_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 = 7.35 ghost atom cutoff = 7.35 binsize = 3.675, bins = 7 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.35 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) = 4.98 | 4.98 | 4.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3488.4412 0 -3488.4412 16382.495 82 0 -3553.8474 0 -3553.8474 9026.545 Loop time of 0.305824 on 1 procs for 82 steps with 912 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 = -3488.44116046064 -3553.84388045245 -3553.84742756643 Force two-norm initial, final = 36.409214 0.28774677 Force max component initial, final = 6.8686725 0.043309592 Final line search alpha, max atom move = 1 0.043309592 Iterations, force evaluations = 82 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29085 | 0.29085 | 0.29085 | 0.0 | 95.10 Neigh | 0.010474 | 0.010474 | 0.010474 | 0.0 | 3.42 Comm | 0.0025305 | 0.0025305 | 0.0025305 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001966 | | | 0.64 Nlocal: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 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: 118424 ave 118424 max 118424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118424 Ave neighs/atom = 129.85088 Neighbor list builds = 3 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 = 7.35 ghost atom cutoff = 7.35 binsize = 3.675, bins = 7 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.35 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.98 | 4.98 | 4.98 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82 0 -3553.8474 0 -3553.8474 9026.545 13367.82 86 0 -3554.0324 0 -3554.0324 427.21603 13420.791 Loop time of 0.0157558 on 1 procs for 4 steps with 912 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3553.84742756643 -3554.03102642861 -3554.03238648093 Force two-norm initial, final = 132.45543 6.6137057 Force max component initial, final = 90.859455 5.4386334 Final line search alpha, max atom move = 0.00020702434 0.0011259295 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015136 | 0.015136 | 0.015136 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012078 | 0.00012078 | 0.00012078 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004989 | | | 3.17 Nlocal: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4867 ave 4867 max 4867 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: 118476 ave 118476 max 118476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118476 Ave neighs/atom = 129.90789 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 = 7.35 ghost atom cutoff = 7.35 binsize = 3.675, bins = 7 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.35 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) = 5.174 | 5.174 | 5.174 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3554.0324 0 -3554.0324 427.21603 Loop time of 8.02e-07 on 1 procs for 0 steps with 912 atoms 374.1% 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 | | 8.02e-07 | | |100.00 Nlocal: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4855 ave 4855 max 4855 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: 118276 ave 118276 max 118276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118276 Ave neighs/atom = 129.6886 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 = 7.35 ghost atom cutoff = 7.35 binsize = 3.675, bins = 7 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.35 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) = 5.174 | 5.174 | 5.174 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 -3554.0324 -3554.0324 23.97913 83.210848 6.7261218 427.21603 427.21603 345.15158 651.24488 285.25163 2.4654132 734.39266 Loop time of 1.202e-06 on 1 procs for 0 steps with 912 atoms 249.6% 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 | | 1.202e-06 | | |100.00 Nlocal: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4855 ave 4855 max 4855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59138 ave 59138 max 59138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118276 ave 118276 max 118276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118276 Ave neighs/atom = 129.6886 Neighbor list builds = 0 Dangerous builds = 0 912 -3554.03238648093 eV 2.46541315605313 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00