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 = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0 -49.86 0) to (11.752115 49.86 5.54) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5289526 5.54 5.54 Created 216 atoms using lattice units in orthogonal box = (0 -49.86 0) to (11.752115 49.86 5.54) create_atoms CPU = 0.000 seconds 216 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5289526 5.54 5.54 Created 218 atoms using lattice units in orthogonal box = (0 -49.86 0) to (11.752115 49.86 5.54) create_atoms CPU = 0.000 seconds 218 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 4 30 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 434 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_280985530673_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 4 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.481 | 4.481 | 4.481 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2086.4785 0 -2086.4785 216916.84 65 0 -2494.1717 0 -2494.1717 28152.375 Loop time of 0.707777 on 1 procs for 65 steps with 434 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 = -2086.47852505722 -2494.16979353262 -2494.17172473333 Force two-norm initial, final = 932.35603 0.19277976 Force max component initial, final = 204.72054 0.036539054 Final line search alpha, max atom move = 1 0.036539054 Iterations, force evaluations = 65 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70541 | 0.70541 | 0.70541 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014977 | 0.0014977 | 0.0014977 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008706 | | | 0.12 Nlocal: 434 ave 434 max 434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3199 ave 3199 max 3199 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: 37576 ave 37576 max 37576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37576 Ave neighs/atom = 86.580645 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 4 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -2494.1717 0 -2494.1717 28152.375 6492.4416 75 0 -2494.89 0 -2494.89 -417.95534 6555.8817 Loop time of 0.0629833 on 1 procs for 10 steps with 434 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 = -2494.17172473333 -2494.88792888705 -2494.88998497203 Force two-norm initial, final = 202.15473 3.8556133 Force max component initial, final = 147.29318 2.9519398 Final line search alpha, max atom move = 9.207839e-05 0.00027180986 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062317 | 0.062317 | 0.062317 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013721 | 0.00013721 | 0.00013721 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000529 | | | 0.84 Nlocal: 434 ave 434 max 434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 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: 36884 ave 36884 max 36884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36884 Ave neighs/atom = 84.986175 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 4 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.659 | 4.659 | 4.659 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2494.89 0 -2494.89 -417.95534 Loop time of 5.81e-07 on 1 procs for 0 steps with 434 atoms 172.1% 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 | | 5.81e-07 | | |100.00 Nlocal: 434 ave 434 max 434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3276 ave 3276 max 3276 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: 36344 ave 36344 max 36344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36344 Ave neighs/atom = 83.741935 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 4 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.659 | 4.659 | 4.659 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 -2494.89 -2494.89 11.773148 100.6624 5.5318603 -417.95534 -417.95534 -597.99515 64.486783 -720.35766 2.5751925 254.16229 Loop time of 4.81e-07 on 1 procs for 0 steps with 434 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: 434 ave 434 max 434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3276 ave 3276 max 3276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18172 ave 18172 max 18172 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36344 ave 36344 max 36344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36344 Ave neighs/atom = 83.741935 Neighbor list builds = 0 Dangerous builds = 0 434 -2494.88998497203 eV 2.57519253787435 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00