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 = 4.08 4.08 4.08 Created orthogonal box = (0 -40.8 0) to (20.4 40.8 4.08) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.712 5.712 4.08 Created 200 atoms using lattice units in orthogonal box = (0 -40.8 0) to (20.4 40.8 4.08) create_atoms CPU = 0.000 seconds 200 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.712 5.712 4.08 Created 202 atoms using lattice units in orthogonal box = (0 -40.8 0) to (20.4 40.8 4.08) create_atoms CPU = 0.000 seconds 202 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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 5 20 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 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 396 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_112077942578_002#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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.468 | 4.468 | 4.468 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1019.9564 0 -1019.9564 66998.328 21 0 -1122.2923 0 -1122.2923 -1367.1877 Loop time of 0.309186 on 1 procs for 21 steps with 396 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 = -1019.95640890186 -1122.29208687092 -1122.29226812425 Force two-norm initial, final = 378.4378 0.66590142 Force max component initial, final = 133.94275 0.23689734 Final line search alpha, max atom move = 0.55264855 0.13092097 Iterations, force evaluations = 21 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30825 | 0.30825 | 0.30825 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058596 | 0.00058596 | 0.00058596 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003475 | | | 0.11 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3874 ave 3874 max 3874 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: 54784 ave 54784 max 54784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54784 Ave neighs/atom = 138.34343 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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.468 | 4.468 | 4.468 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -1122.2923 0 -1122.2923 -1367.1877 6791.7312 25 0 -1122.3216 0 -1122.3216 19.015476 6782.8536 Loop time of 0.0480652 on 1 procs for 4 steps with 396 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1122.29226812425 -1122.32142035014 -1122.32157940245 Force two-norm initial, final = 17.8837 0.54373569 Force max component initial, final = 16.341033 0.24902767 Final line search alpha, max atom move = 0.00058529417 0.00014575444 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047723 | 0.047723 | 0.047723 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.8759e-05 | 7.8759e-05 | 7.8759e-05 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002634 | | | 0.55 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3844 ave 3844 max 3844 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: 54576 ave 54576 max 54576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54576 Ave neighs/atom = 137.81818 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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.651 | 4.651 | 4.651 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1122.3216 0 -1122.3216 19.015476 Loop time of 7.21e-07 on 1 procs for 0 steps with 396 atoms 138.7% 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 | | 7.21e-07 | | |100.00 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3844 ave 3844 max 3844 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: 54592 ave 54592 max 54592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54592 Ave neighs/atom = 137.85859 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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.651 | 4.651 | 4.651 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 -1122.3216 -1122.3216 20.340226 81.759186 4.0786846 19.015476 19.015476 11.851478 -13.608861 58.803812 2.5420918 341.32723 Loop time of 3.6e-07 on 1 procs for 0 steps with 396 atoms 277.8% 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 | | 3.6e-07 | | |100.00 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3844 ave 3844 max 3844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27296 ave 27296 max 27296 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54592 ave 54592 max 54592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54592 Ave neighs/atom = 137.85859 Neighbor list builds = 0 Dangerous builds = 0 396 -1122.32157940245 eV 2.54209176777266 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00