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 -53.341671 0) to (26.670836 53.341671 4.1652847) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8545737 5.8545737 4.1652847 Created 328 atoms using lattice units in orthogonal box = (0 -53.341671 0) to (26.670836 53.341671 4.1652847) create_atoms CPU = 0.000 seconds 328 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8545737 5.8545737 4.1652847 Created 330 atoms using lattice units in orthogonal box = (0 -53.341671 0) to (26.670836 53.341671 4.1652847) create_atoms CPU = 0.000 seconds 330 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-XXXXXXvj3lv6/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 = 5 18 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 = 658 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 = 5 18 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) = 343.7 | 343.7 | 343.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -52089.234 0 -52089.234 49548.112 67 0 -56604.735 0 -56604.735 11894.97 Loop time of 10.1366 on 1 procs for 67 steps with 658 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 = -52089.2342155947 -56604.6807611061 -56604.7354223852 Force two-norm initial, final = 5461.8621 4.3109559 Force max component initial, final = 1377.5495 0.93557394 Final line search alpha, max atom move = 0.12185927 0.11400836 Iterations, force evaluations = 67 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2026 | 8.2026 | 8.2026 | 0.0 | 80.92 Neigh | 0.10158 | 0.10158 | 0.10158 | 0.0 | 1.00 Comm | 0.0061411 | 0.0061411 | 0.0061411 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8234 | 1.8234 | 1.8234 | 0.0 | 17.99 Other | | 0.002974 | | | 0.03 Nlocal: 658 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10045 ave 10045 max 10045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 226797 ave 226797 max 226797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226797 Ave neighs/atom = 344.67629 Neighbor list builds = 2 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 343.7 | 343.7 | 343.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -56604.735 0 -56604.735 11894.97 11851.626 76 0 -56621.292 0 -56621.292 184.61591 11950.694 Loop time of 0.805734 on 1 procs for 9 steps with 658 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 = -56604.7354222893 -56621.2523497159 -56621.291703649 Force two-norm initial, final = 4302.8681 65.10415 Force max component initial, final = 3905.7529 58.609926 Final line search alpha, max atom move = 9.5254847e-06 0.00055828796 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71783 | 0.71783 | 0.71783 | 0.0 | 89.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042036 | 0.00042036 | 0.00042036 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.086145 | 0.086145 | 0.086145 | 0.0 | 10.69 Other | | 0.001341 | | | 0.17 Nlocal: 658 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10031 ave 10031 max 10031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 226052 ave 226052 max 226052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226052 Ave neighs/atom = 343.54407 Neighbor list builds = 0 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 = 5 18 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) = 343.8 | 343.8 | 343.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -56621.292 0 -56621.292 184.61591 Loop time of 8.92e-07 on 1 procs for 0 steps with 658 atoms 224.2% 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 | | 8.92e-07 | | |100.00 Nlocal: 658 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10031 ave 10031 max 10031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 225057 ave 225057 max 225057 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 = 225057 Ave neighs/atom = 342.03191 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) = 343.8 | 343.8 | 343.8 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 -2455.3316 -56621.292 26.64843 107.57081 4.1689536 184.61591 187.06207 340.45035 110.06762 110.66823 2.6737817 208.84136 Loop time of 8.62e-07 on 1 procs for 0 steps with 658 atoms 232.0% 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 | | 8.62e-07 | | |100.00 Nlocal: 658 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10031 ave 10031 max 10031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 225057 ave 225057 max 225057 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 250452 ave 250452 max 250452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250452 Ave neighs/atom = 380.62614 Neighbor list builds = 0 Dangerous builds = 0 658 -2455.33157642363 eV 2.67378165861286 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11