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 = 4.9395865 4.9395865 4.9395865 Created orthogonal box = (0 -75.23754 0) to (37.61877 75.23754 4.9395865) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4859948 6.4859948 4.9395865 Created 464 atoms using lattice units in orthogonal box = (0 -75.23754 0) to (37.61877 75.23754 4.9395865) create_atoms CPU = 0.000 seconds 464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4859948 6.4859948 4.9395865 Created 466 atoms using lattice units in orthogonal box = (0 -75.23754 0) to (37.61877 75.23754 4.9395865) create_atoms CPU = 0.000 seconds 466 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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 7 25 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 12.1546 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 930 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_958424213898_004#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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 7 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1546 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) = 5.421 | 5.421 | 5.421 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1764.0967 0 -1764.0967 12121.162 45 0 -1859.9281 0 -1859.9281 3473.4849 Loop time of 0.397521 on 1 procs for 45 steps with 930 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 = -1764.09669418468 -1859.92643035991 -1859.92809861672 Force two-norm initial, final = 120.60796 0.098547211 Force max component initial, final = 32.475737 0.017598316 Final line search alpha, max atom move = 1 0.017598316 Iterations, force evaluations = 45 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38794 | 0.38794 | 0.38794 | 0.0 | 97.59 Neigh | 0.0058042 | 0.0058042 | 0.0058042 | 0.0 | 1.46 Comm | 0.0024994 | 0.0024994 | 0.0024994 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001273 | | | 0.32 Nlocal: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8850 ave 8850 max 8850 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: 229468 ave 229468 max 229468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229468 Ave neighs/atom = 246.73978 Neighbor list builds = 1 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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 7 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1546 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.421 | 5.421 | 5.421 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -1859.9281 0 -1859.9281 3473.4849 27961.455 53 0 -1860.3305 0 -1860.3305 -26.999898 28185.791 Loop time of 0.0568882 on 1 procs for 8 steps with 930 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 = -1859.92809861671 -1860.32979500366 -1860.3304527558 Force two-norm initial, final = 117.57163 1.0951822 Force max component initial, final = 99.417701 1.0239992 Final line search alpha, max atom move = 0.00035110635 0.00035953263 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049483 | 0.049483 | 0.049483 | 0.0 | 86.98 Neigh | 0.0059434 | 0.0059434 | 0.0059434 | 0.0 | 10.45 Comm | 0.00037702 | 0.00037702 | 0.00037702 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001084 | | | 1.91 Nlocal: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8815 ave 8815 max 8815 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: 228156 ave 228156 max 228156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228156 Ave neighs/atom = 245.32903 Neighbor list builds = 1 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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1546 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) = 5.65 | 5.65 | 5.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1860.3305 0 -1860.3305 -26.999898 Loop time of 7.01e-07 on 1 procs for 0 steps with 930 atoms 142.7% 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 | | 7.01e-07 | | |100.00 Nlocal: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8815 ave 8815 max 8815 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: 228140 ave 228140 max 228140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228140 Ave neighs/atom = 245.31183 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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1546 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) = 5.65 | 5.65 | 5.65 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 -1860.3305 -1860.3305 37.56458 151.58285 4.9499591 -26.999898 -26.999898 -4.7040869 -17.965768 -58.329839 3.1213144 735.68798 Loop time of 1.463e-06 on 1 procs for 0 steps with 930 atoms 273.4% 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 | | 1.463e-06 | | |100.00 Nlocal: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8815 ave 8815 max 8815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114070 ave 114070 max 114070 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228140 ave 228140 max 228140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228140 Ave neighs/atom = 245.31183 Neighbor list builds = 0 Dangerous builds = 0 930 -1860.3304527558 eV 3.12131436484257 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00