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 = 4.0732911 4.0732911 4.0732911 Created orthogonal box = (0 -54.038313 0) to (19.105429 54.038313 5.7605036) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9474287 6.1407174 5.7605036 Created 352 atoms using lattice units in orthogonal box = (0 -54.038313 0) to (19.105429 54.038313 5.7605036) create_atoms CPU = 0.001 seconds 352 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9474287 6.1407174 5.7605036 Created 360 atoms using lattice units in orthogonal box = (0 -54.038313 0) to (19.105429 54.038313 5.7605036) create_atoms CPU = 0.000 seconds 360 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 4 18 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 12.3491 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 704 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_111986436268_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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 4 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 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) = 5.836 | 5.836 | 5.836 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2103.0533 0 -2103.0533 3502.3382 17 0 -2109.0238 0 -2109.0238 1851.5371 Loop time of 0.234766 on 1 procs for 17 steps with 704 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2103.05330234898 -2109.02174326276 -2109.02376318095 Force two-norm initial, final = 12.966203 0.13904782 Force max component initial, final = 1.8949967 0.014086307 Final line search alpha, max atom move = 1 0.014086307 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23312 | 0.23312 | 0.23312 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011989 | 0.0011989 | 0.0011989 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004429 | | | 0.19 Nlocal: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9791 ave 9791 max 9791 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: 322992 ave 322992 max 322992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322992 Ave neighs/atom = 458.79545 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 4 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.836 | 5.836 | 5.836 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -2109.0238 0 -2109.0238 1851.5371 11894.578 23 0 -2109.1511 0 -2109.1511 22.054776 11915.289 Loop time of 0.0603563 on 1 procs for 6 steps with 704 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2109.02376318094 -2109.15105114179 -2109.15106623826 Force two-norm initial, final = 49.192631 0.63154098 Force max component initial, final = 46.118812 0.57139684 Final line search alpha, max atom move = 0.016112112 0.0092064099 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059129 | 0.059129 | 0.059129 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029746 | 0.00029746 | 0.00029746 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009293 | | | 1.54 Nlocal: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9786 ave 9786 max 9786 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: 322016 ave 322016 max 322016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322016 Ave neighs/atom = 457.40909 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 4 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 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) = 6.062 | 6.062 | 6.062 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2109.1511 0 -2109.1511 22.054776 Loop time of 4.7e-07 on 1 procs for 0 steps with 704 atoms 212.8% 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 | | 4.7e-07 | | |100.00 Nlocal: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9597 ave 9597 max 9597 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: 321936 ave 321936 max 321936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321936 Ave neighs/atom = 457.29545 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 4 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 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) = 6.062 | 6.062 | 6.062 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 -2109.1511 -2109.1511 19.098899 108.58811 5.7453166 22.054776 22.054776 76.806003 10.960584 -21.602259 2.7517837 183.94214 Loop time of 4.61e-07 on 1 procs for 0 steps with 704 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9597 ave 9597 max 9597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160968 ave 160968 max 160968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321936 ave 321936 max 321936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321936 Ave neighs/atom = 457.29545 Neighbor list builds = 0 Dangerous builds = 0 704 -2109.15106623826 eV 2.75178369917042 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00