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 = 4.9497475 4.9497475 4.9497475 Created orthogonal box = (0 -50.477718 0) to (25.238859 50.477718 4.9497475) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8243521 5.8243521 4.9497475 Created 207 atoms using lattice units in orthogonal box = (0 -50.477718 0) to (25.238859 50.477718 4.9497475) create_atoms CPU = 0.000 seconds 207 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8243521 5.8243521 4.9497475 Created 209 atoms using lattice units in orthogonal box = (0 -50.477718 0) to (25.238859 50.477718 4.9497475) create_atoms CPU = 0.000 seconds 209 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 27 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 416 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_019208265157_001#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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.437 | 4.437 | 4.437 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -733.60863 0 -733.60863 28549.768 58 0 -844.51969 0 -844.51969 2855.2659 Loop time of 0.541889 on 1 procs for 58 steps with 416 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -733.608634128512 -844.519045300505 -844.519692314582 Force two-norm initial, final = 140.4843 0.043867118 Force max component initial, final = 39.461411 0.011900016 Final line search alpha, max atom move = 1 0.011900016 Iterations, force evaluations = 58 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53823 | 0.53823 | 0.53823 | 0.0 | 99.32 Neigh | 0.0018508 | 0.0018508 | 0.0018508 | 0.0 | 0.34 Comm | 0.0010558 | 0.0010558 | 0.0010558 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007563 | | | 0.14 Nlocal: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 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: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 53.951923 Neighbor list builds = 2 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.437 | 4.437 | 4.437 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -844.51969 0 -844.51969 2855.2659 12611.957 66 0 -844.6081 0 -844.6081 36.415979 12684.868 Loop time of 0.0543597 on 1 procs for 8 steps with 416 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 = -844.519692314582 -844.607644977457 -844.608102785394 Force two-norm initial, final = 39.485515 0.5828794 Force max component initial, final = 27.523645 0.49762475 Final line search alpha, max atom move = 0.00033252701 0.00016547367 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053902 | 0.053902 | 0.053902 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.1939e-05 | 9.1939e-05 | 9.1939e-05 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003653 | | | 0.67 Nlocal: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2628 ave 2628 max 2628 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: 22550 ave 22550 max 22550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22550 Ave neighs/atom = 54.206731 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.612 | 4.612 | 4.612 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -844.6081 0 -844.6081 36.415979 Loop time of 3.71e-07 on 1 procs for 0 steps with 416 atoms 269.5% 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 | | 3.71e-07 | | |100.00 Nlocal: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 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: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 53.961538 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.612 | 4.612 | 4.612 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 -844.6081 -844.6081 25.277913 101.68195 4.935156 36.415979 36.415979 62.950312 15.587787 30.70984 3.2339741 382.48128 Loop time of 4.81e-07 on 1 procs for 0 steps with 416 atoms 207.9% 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 | | 4.81e-07 | | |100.00 Nlocal: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11224 ave 11224 max 11224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 53.961538 Neighbor list builds = 0 Dangerous builds = 0 416 -844.608102785395 eV 3.23397410431852 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00