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 = 3.9211406 3.9211406 3.9211406 Created orthogonal box = (0 -46.395562 0) to (56.822726 46.395562 9.6047938) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4940259 5.9651437 6.4031959 Created 1666 atoms using lattice units in orthogonal box = (0 -46.395562 0) to (56.822726 46.395562 9.6047938) create_atoms CPU = 0.001 seconds 1666 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4940259 5.9651437 6.4031959 Created 1690 atoms using lattice units in orthogonal box = (0 -46.395562 0) to (56.822726 46.395562 9.6047938) create_atoms CPU = 0.001 seconds 1690 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1134) 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 13 21 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 3322 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_878712978062_003#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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.402 | 7.402 | 7.402 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16923.849 0 -16923.849 15493.232 109 0 -17146.709 0 -17146.709 -16871.274 Loop time of 3.67737 on 1 procs for 109 steps with 3322 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 = -16923.8488172663 -17146.693413376 -17146.7094610796 Force two-norm initial, final = 230.99457 0.59911595 Force max component initial, final = 33.11608 0.22621297 Final line search alpha, max atom move = 0.63850461 0.14443802 Iterations, force evaluations = 109 215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6069 | 3.6069 | 3.6069 | 0.0 | 98.08 Neigh | 0.051828 | 0.051828 | 0.051828 | 0.0 | 1.41 Comm | 0.0090918 | 0.0090918 | 0.0090918 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009513 | | | 0.26 Nlocal: 3322 ave 3322 max 3322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11423 ave 11423 max 11423 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: 658892 ave 658892 max 658892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 658892 Ave neighs/atom = 198.34196 Neighbor list builds = 3 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.403 | 7.403 | 7.403 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109 0 -17146.709 0 -17146.709 -16871.274 50642.664 113 0 -17147.946 0 -17147.946 -26.069618 50416.523 Loop time of 0.132858 on 1 procs for 4 steps with 3322 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17146.7094610798 -17147.945275774 -17147.9455423832 Force two-norm initial, final = 927.28685 1.7330439 Force max component initial, final = 568.39895 0.93428705 Final line search alpha, max atom move = 0.00022283984 0.00020819638 Iterations, force evaluations = 4 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13108 | 0.13108 | 0.13108 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031261 | 0.00031261 | 0.00031261 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001465 | | | 1.10 Nlocal: 3322 ave 3322 max 3322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11423 ave 11423 max 11423 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: 658750 ave 658750 max 658750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 658750 Ave neighs/atom = 198.29922 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.67 | 7.67 | 7.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17147.946 0 -17147.946 -26.069618 Loop time of 5.11e-07 on 1 procs for 0 steps with 3322 atoms 195.7% 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 | | 5.11e-07 | | |100.00 Nlocal: 3322 ave 3322 max 3322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11423 ave 11423 max 11423 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: 658990 ave 658990 max 658990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 658990 Ave neighs/atom = 198.37146 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.67 | 7.67 | 7.67 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 -17147.946 -17147.946 56.710346 92.614308 9.599144 -26.069618 -26.069618 -26.313646 -29.633944 -22.261263 2.44061 2627.7536 Loop time of 6.31e-07 on 1 procs for 0 steps with 3322 atoms 317.0% 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 | | 6.31e-07 | | |100.00 Nlocal: 3322 ave 3322 max 3322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11423 ave 11423 max 11423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 329495 ave 329495 max 329495 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 658990 ave 658990 max 658990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 658990 Ave neighs/atom = 198.37146 Neighbor list builds = 0 Dangerous builds = 0 3322 -17147.9455423832 eV 2.44060996325969 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04