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 # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_KeithFantauzziJacob_2010_AuO__SM_974345878378_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.1652847 4.1652847 4.1652847 Created orthogonal box = (0 -63.443727 0) to (31.721863 63.443727 4.1652847) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4692868 5.4692868 4.1652847 Created 464 atoms using lattice units in orthogonal box = (0 -63.443727 0) to (31.721863 63.443727 4.1652847) create_atoms CPU = 0.000 seconds 464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4692868 5.4692868 4.1652847 Created 466 atoms using lattice units in orthogonal box = (0 -63.443727 0) to (31.721863 63.443727 4.1652847) create_atoms CPU = 0.000 seconds 466 atoms in group lower Displacing atoms ... WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:98) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX70VSJx/ffield.reax.AuO with DATE: 2011-02-18 System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (3) fix qeq/reax, perpetual, copy from (2) attributes: half, newton off pair build: copy stencil: none bin: none 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/SM_974345878378_001#item-citation - pair reaxff command: - fix qeq/reaxff command: 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) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 6 22 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : real Current step : 0 Per MPI rank memory allocation (min/avg/max) = 405.5 | 405.5 | 405.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -74540.536 0 -74540.536 35149.937 45 0 -79896.866 0 -79896.866 15976.54 Loop time of 8.58898 on 1 procs for 45 steps with 930 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 = -74540.536396702 -79896.7954847713 -79896.8663423735 Force two-norm initial, final = 8816.8758 5.032343 Force max component initial, final = 3798.6013 0.52055142 Final line search alpha, max atom move = 0.092487837 0.048144675 Iterations, force evaluations = 45 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8153 | 6.8153 | 6.8153 | 0.0 | 79.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004393 | 0.004393 | 0.004393 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7668 | 1.7668 | 1.7668 | 0.0 | 20.57 Other | | 0.002498 | | | 0.03 Nlocal: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11687 ave 11687 max 11687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 318425 ave 318425 max 318425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318425 Ave neighs/atom = 342.39247 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Setting up cg style minimization ... Unit style : real 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) = 405.4 | 405.4 | 405.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -79896.866 0 -79896.866 15976.54 16765.715 58 0 -79935.992 0 -79935.992 8.1743363 16956.489 Loop time of 1.458 on 1 procs for 13 steps with 930 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 = -79896.8663423472 -79935.9742746194 -79935.9922343545 Force two-norm initial, final = 7650.9744 31.312563 Force max component initial, final = 6782.1046 22.695813 Final line search alpha, max atom move = 1.4254871e-05 0.00032352589 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2329 | 1.2329 | 1.2329 | 0.0 | 84.56 Neigh | 0.05782 | 0.05782 | 0.05782 | 0.0 | 3.97 Comm | 0.00077066 | 0.00077066 | 0.00077066 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.1641 | 0.1641 | 0.1641 | 0.0 | 11.25 Other | | 0.002414 | | | 0.17 Nlocal: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11625 ave 11625 max 11625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 315185 ave 315185 max 315185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315185 Ave neighs/atom = 338.9086 Neighbor list builds = 1 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 6 22 1 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/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 (4) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 405.5 | 405.5 | 405.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -79935.992 0 -79935.992 8.1743356 Loop time of 9.21e-07 on 1 procs for 0 steps with 930 atoms 217.2% 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 | | 9.21e-07 | | |100.00 Nlocal: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11625 ave 11625 max 11625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 315003 ave 315003 max 315003 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315003 Ave neighs/atom = 338.7129 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 405.5 | 405.5 | 405.5 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 -3466.3527 -79935.992 31.721337 128.4085 4.162849 8.1743356 8.2826455 -32.575485 94.107804 -36.684382 2.6597926 659.04132 Loop time of 8.11e-07 on 1 procs for 0 steps with 930 atoms 369.9% 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 | | 8.11e-07 | | |100.00 Nlocal: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11625 ave 11625 max 11625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 315003 ave 315003 max 315003 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 352152 ave 352152 max 352152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352152 Ave neighs/atom = 378.65806 Neighbor list builds = 0 Dangerous builds = 0 930 -3466.35267263493 eV 2.65979258981543 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10