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 -47.124817 0) to (20.405644 47.124817 7.2144848) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8018815 5.8906022 7.2144848 Created 384 atoms using lattice units in orthogonal box = (0 -47.124817 0) to (20.405644 47.124817 7.2144848) create_atoms CPU = 0.000 seconds 384 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8018815 5.8906022 7.2144848 Created 396 atoms using lattice units in orthogonal box = (0 -47.124817 0) to (20.405644 47.124817 7.2144848) create_atoms CPU = 0.000 seconds 396 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-XXXXXXAsVuYf/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 = 4 16 2 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 8 atoms, new total = 772 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 = 4 16 2 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) = 273.5 | 273.5 | 273.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -58393.956 0 -58393.956 63768.94 101 0 -66147.186 0 -66147.186 23273.739 Loop time of 14.382 on 1 procs for 101 steps with 772 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 = -58393.9557920699 -66147.1269969155 -66147.186117536 Force two-norm initial, final = 8709.9585 4.7253345 Force max component initial, final = 1767.3149 0.93841289 Final line search alpha, max atom move = 0.10931257 0.10258032 Iterations, force evaluations = 101 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.116 | 11.116 | 11.116 | 0.0 | 77.29 Neigh | 0.046788 | 0.046788 | 0.046788 | 0.0 | 0.33 Comm | 0.0079788 | 0.0079788 | 0.0079788 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2066 | 3.2066 | 3.2066 | 0.0 | 22.30 Other | | 0.004641 | | | 0.03 Nlocal: 772 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251920 ave 251920 max 251920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251920 Ave neighs/atom = 326.32124 Neighbor list builds = 1 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 : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 274.2 | 274.2 | 274.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101 0 -66147.186 0 -66147.186 23273.739 13875.074 118 0 -66214.954 0 -66214.954 -89.575127 14112.629 Loop time of 1.29155 on 1 procs for 17 steps with 772 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 = -66147.1861174792 -66214.9450241638 -66214.9540137149 Force two-norm initial, final = 9501.0664 40.012095 Force max component initial, final = 8687.002 20.334842 Final line search alpha, max atom move = 1.5841294e-05 0.00032213021 Iterations, force evaluations = 17 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.074 | 1.074 | 1.074 | 0.0 | 83.16 Neigh | 0.048775 | 0.048775 | 0.048775 | 0.0 | 3.78 Comm | 0.00069734 | 0.00069734 | 0.00069734 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.16586 | 0.16586 | 0.16586 | 0.0 | 12.84 Other | | 0.002219 | | | 0.17 Nlocal: 772 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8397 ave 8397 max 8397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 247203 ave 247203 max 247203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247203 Ave neighs/atom = 320.21114 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 = 4 16 2 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) = 274.3 | 274.3 | 274.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -66214.954 0 -66214.954 -89.575127 Loop time of 8.82e-07 on 1 procs for 0 steps with 772 atoms 340.1% 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 | | 8.82e-07 | | |100.00 Nlocal: 772 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 246854 ave 246854 max 246854 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 = 246854 Ave neighs/atom = 319.75907 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) = 274.3 | 274.3 | 274.3 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 -2871.3521 -66214.954 20.396202 95.775255 7.2244585 -89.575128 -90.761998 -82.375648 -89.66284 -100.24751 2.6440495 665.03804 Loop time of 6.71e-07 on 1 procs for 0 steps with 772 atoms 447.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 772 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 246854 ave 246854 max 246854 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 292260 ave 292260 max 292260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292260 Ave neighs/atom = 378.57513 Neighbor list builds = 0 Dangerous builds = 0 772 -2871.35214561449 eV 2.64404946408939 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16