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 -71.176417 0) to (35.588208 71.176417 4.1652847) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3626067 5.3626067 4.1652847 Created 583 atoms using lattice units in orthogonal box = (0 -71.176417 0) to (35.588208 71.176417 4.1652847) create_atoms CPU = 0.000 seconds 583 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3626067 5.3626067 4.1652847 Created 585 atoms using lattice units in orthogonal box = (0 -71.176417 0) to (35.588208 71.176417 4.1652847) create_atoms CPU = 0.000 seconds 585 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-XXXXXXbqbmvy/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 24 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 = 1168 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 24 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) = 477 | 477 | 477 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -96939.916 0 -96939.916 21940.929 32 0 -100427.11 0 -100427.11 11945.792 Loop time of 7.53857 on 1 procs for 32 steps with 1168 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -96939.9161169194 -100427.021684314 -100427.110973053 Force two-norm initial, final = 5419.8043 5.7117443 Force max component initial, final = 2677.239 1.5818493 Final line search alpha, max atom move = 0.10012142 0.158377 Iterations, force evaluations = 32 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0102 | 6.0102 | 6.0102 | 0.0 | 79.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039201 | 0.0039201 | 0.0039201 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5222 | 1.5222 | 1.5222 | 0.0 | 20.19 Other | | 0.002259 | | | 0.03 Nlocal: 1168 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13676 ave 13676 max 13676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397683 ave 397683 max 397683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397683 Ave neighs/atom = 340.48202 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 476.9 | 476.9 | 476.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -100427.11 0 -100427.11 11945.792 21101.675 42 0 -100455.7 0 -100455.7 -41.626784 21284.462 Loop time of 1.44633 on 1 procs for 10 steps with 1168 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 = -100427.110973022 -100455.60361596 -100455.701169496 Force two-norm initial, final = 7179.617 52.98329 Force max component initial, final = 6357.5473 34.328247 Final line search alpha, max atom move = 5.6277175e-06 0.00019318967 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1992 | 1.1992 | 1.1992 | 0.0 | 82.91 Neigh | 0.075849 | 0.075849 | 0.075849 | 0.0 | 5.24 Comm | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.16827 | 0.16827 | 0.16827 | 0.0 | 11.63 Other | | 0.00224 | | | 0.15 Nlocal: 1168 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13630 ave 13630 max 13630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 394505 ave 394505 max 394505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394505 Ave neighs/atom = 337.76113 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 24 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) = 476.3 | 476.3 | 476.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -100455.7 0 -100455.7 -41.626784 Loop time of 8.91e-07 on 1 procs for 0 steps with 1168 atoms 336.7% 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 | | 8.91e-07 | | |100.00 Nlocal: 1168 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13611 ave 13611 max 13611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 394471 ave 394471 max 394471 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 = 394471 Ave neighs/atom = 337.73202 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) = 476.3 | 476.3 | 476.3 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 -4356.1715 -100455.7 35.578719 143.7207 4.1624885 -41.626784 -42.178339 79.173045 -113.13132 -92.576737 2.6575727 719.3478 Loop time of 8.22e-07 on 1 procs for 0 steps with 1168 atoms 365.0% 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 | | 8.22e-07 | | |100.00 Nlocal: 1168 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13611 ave 13611 max 13611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 394471 ave 394471 max 394471 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442408 ave 442408 max 442408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442408 Ave neighs/atom = 378.77397 Neighbor list builds = 0 Dangerous builds = 0 1168 -4356.17146292094 eV 2.65757274520973 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09