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 = 4.0800534 4.0800534 4.0800534 Created orthogonal box = (0 -48.275843 0) to (59.125591 48.275843 9.994049) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7572104 6.2068941 6.6626993 Created 1670 atoms using lattice units in orthogonal box = (0 -48.275843 0) to (59.125591 48.275843 9.994049) create_atoms CPU = 0.001 seconds 1670 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7572104 6.2068941 6.6626993 Created 1694 atoms using lattice units in orthogonal box = (0 -48.275843 0) to (59.125591 48.275843 9.994049) create_atoms CPU = 0.001 seconds 1694 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 = 8.4511321 ghost atom cutoff = 8.4511321 binsize = 4.2255661, bins = 14 23 3 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 8.45113214139813 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3364 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_684444719999_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 = 8.4511321 ghost atom cutoff = 8.4511321 binsize = 4.2255661, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.45113214139813 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) = 6.552 | 6.552 | 6.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12358.076 0 -12358.076 54999.226 122 0 -13183.101 0 -13183.101 9037.9277 Loop time of 2.04264 on 1 procs for 122 steps with 3364 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 = -12358.0755844135 -13183.0882679693 -13183.1011716959 Force two-norm initial, final = 628.61696 0.30343837 Force max component initial, final = 114.59951 0.036601384 Final line search alpha, max atom move = 1 0.036601384 Iterations, force evaluations = 122 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8989 | 1.8989 | 1.8989 | 0.0 | 92.96 Neigh | 0.1262 | 0.1262 | 0.1262 | 0.0 | 6.18 Comm | 0.007669 | 0.007669 | 0.007669 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009919 | | | 0.49 Nlocal: 3364 ave 3364 max 3364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10338 ave 10338 max 10338 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: 474692 ave 474692 max 474692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474692 Ave neighs/atom = 141.10939 Neighbor list builds = 8 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 = 8.4511321 ghost atom cutoff = 8.4511321 binsize = 4.2255661, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.45113214139813 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.553 | 6.553 | 6.553 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122 0 -13183.101 0 -13183.101 9037.9277 57052.782 131 0 -13184.532 0 -13184.532 -43.046037 57361.623 Loop time of 0.124041 on 1 procs for 9 steps with 3364 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 = -13183.1011716959 -13184.5320491631 -13184.5322337192 Force two-norm initial, final = 582.45305 4.4057306 Force max component initial, final = 459.43997 4.0163749 Final line search alpha, max atom move = 0.00016248147 0.0006525865 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12131 | 0.12131 | 0.12131 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002306 | | | 1.86 Nlocal: 3364 ave 3364 max 3364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10466 ave 10466 max 10466 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: 475016 ave 475016 max 475016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475016 Ave neighs/atom = 141.20571 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 = 8.4511321 ghost atom cutoff = 8.4511321 binsize = 4.2255661, bins = 14 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.45113214139813 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) = 6.818 | 6.818 | 6.818 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13184.532 0 -13184.532 -43.046037 Loop time of 7.51e-07 on 1 procs for 0 steps with 3364 atoms 133.2% 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 | | 7.51e-07 | | |100.00 Nlocal: 3364 ave 3364 max 3364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10502 ave 10502 max 10502 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: 474120 ave 474120 max 474120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474120 Ave neighs/atom = 140.93936 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 = 8.4511321 ghost atom cutoff = 8.4511321 binsize = 4.2255661, bins = 14 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.45113214139813 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) = 6.818 | 6.818 | 6.818 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 -13184.532 -13184.532 59.06536 97.264285 9.9847037 -43.046037 -43.046037 -41.88553 24.824517 -112.0771 2.683318 2617.4305 Loop time of 5.41e-07 on 1 procs for 0 steps with 3364 atoms 369.7% 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 | | 5.41e-07 | | |100.00 Nlocal: 3364 ave 3364 max 3364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10502 ave 10502 max 10502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 237060 ave 237060 max 237060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 474120 ave 474120 max 474120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474120 Ave neighs/atom = 140.93936 Neighbor list builds = 0 Dangerous builds = 0 3364 -13184.5322337192 eV 2.68331803244876 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02