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 -65.063828 0) to (32.531914 65.063828 4.1652847) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8664107 5.8664107 4.1652847 Created 488 atoms using lattice units in orthogonal box = (0 -65.063828 0) to (32.531914 65.063828 4.1652847) create_atoms CPU = 0.000 seconds 488 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8664107 5.8664107 4.1652847 Created 490 atoms using lattice units in orthogonal box = (0 -65.063828 0) to (32.531914 65.063828 4.1652847) create_atoms CPU = 0.000 seconds 490 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-XXXXXX72VLpc/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 = 978 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) = 453.6 | 453.6 | 453.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -77758.297 0 -77758.297 41051.576 151 0 -84246.94 0 -84246.94 8484.8484 Loop time of 31.4013 on 1 procs for 151 steps with 978 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 = -77758.2965395426 -84246.8590666026 -84246.9404968282 Force two-norm initial, final = 8159.6598 5.0180473 Force max component initial, final = 2036.9959 0.90500573 Final line search alpha, max atom move = 0.080593077 0.072937197 Iterations, force evaluations = 151 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.311 | 25.311 | 25.311 | 0.0 | 80.60 Neigh | 0.20038 | 0.20038 | 0.20038 | 0.0 | 0.64 Comm | 0.02002 | 0.02002 | 0.02002 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8605 | 5.8605 | 5.8605 | 0.0 | 18.66 Other | | 0.009497 | | | 0.03 Nlocal: 978 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13092 ave 13092 max 13092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 333556 ave 333556 max 333556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333556 Ave neighs/atom = 341.0593 Neighbor list builds = 3 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 : 151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 453.6 | 453.6 | 453.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151 0 -84246.94 0 -84246.94 8484.8484 17632.907 158 0 -84259.467 0 -84259.467 -145.77137 17741.925 Loop time of 1.02325 on 1 procs for 7 steps with 978 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 = -84246.9404967304 -84259.4421152204 -84259.4672501266 Force two-norm initial, final = 4559.8844 67.333378 Force max component initial, final = 4133.4277 47.381259 Final line search alpha, max atom move = 1.191232e-05 0.00056442072 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9033 | 0.9033 | 0.9033 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050309 | 0.00050309 | 0.00050309 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.1178 | 0.1178 | 0.1178 | 0.0 | 11.51 Other | | 0.001647 | | | 0.16 Nlocal: 978 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13085 ave 13085 max 13085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 333517 ave 333517 max 333517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333517 Ave neighs/atom = 341.01943 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 = 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) = 453.7 | 453.7 | 453.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -84259.467 0 -84259.467 -145.77137 Loop time of 1.193e-06 on 1 procs for 0 steps with 978 atoms 335.3% 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 | | 1.193e-06 | | |100.00 Nlocal: 978 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13085 ave 13085 max 13085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 332620 ave 332620 max 332620 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 = 332620 Ave neighs/atom = 340.10225 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) = 453.7 | 453.7 | 453.7 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 -3653.8363 -84259.467 32.516809 130.90372 4.1681259 -145.77137 -147.70284 -104.60832 -152.82978 -185.67042 2.6757255 207.6013 Loop time of 1.874e-06 on 1 procs for 0 steps with 978 atoms 213.4% 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 | | 1.874e-06 | | |100.00 Nlocal: 978 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13085 ave 13085 max 13085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 332620 ave 332620 max 332620 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372332 ave 372332 max 372332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372332 Ave neighs/atom = 380.70757 Neighbor list builds = 0 Dangerous builds = 0 978 -3653.83629245528 eV 2.67572545908535 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:33