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 WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 # For Simulator : LAMMPS 2018.12.12 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.5 2.1650635 375 Created triclinic box = (0 0 0) to (2.5 2.1650635 375) with tilt (-1.25 0 0) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in triclinic box = (0 0 0) to (2.5 2.1650635 375) with tilt (-1.25 0 0) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. 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-XXXXXX6G3i2M/ffield.reax with DATE: 2010-02-19 WARNING: Van der Waals parameters for element X indicate shielding without inner wall, but earlier elements indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:279) WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:296) 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_389039364091_000#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 = 1 1 63 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/reaxff, 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 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.27 | 17.27 | 17.27 Mbytes Step Atoms v_pe_metal v_lx_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pxy_metal 0 2 -17.313249 2.5 375 7393.3273 7491.2889 11236.933 11236.933 1.3590431e-11 19 2 -17.336626 2.504125 375 -0.0012737339 -0.0012906109 -0.0019359164 -0.0019359163 -9.2244457e-12 Loop time of 0.0456063 on 1 procs for 19 steps with 2 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 = -399.253011260904 -399.792088040136 -399.792088040171 Force two-norm initial, final = 464.26292 8.0115913e-05 Force max component initial, final = 328.28346 5.6650506e-05 Final line search alpha, max atom move = 0.041087959 2.3276537e-06 Iterations, force evaluations = 19 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044963 | 0.044963 | 0.044963 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.9302e-05 | 6.9302e-05 | 6.9302e-05 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00028269 | 0.00028269 | 0.00028269 | 0.0 | 0.62 Other | | 0.0002915 | | | 0.64 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 574 ave 574 max 574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 335 ave 335 max 335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335 Ave neighs/atom = 167.5 Neighbor list builds = 0 Dangerous builds = 0 Final surface tension = -0.725968653845869 bar*angstrom Cohesive energy = 8.49356682220455 eV/atom Equilibrium lattice constant = 2.50412504228253 angstrom Total wall time: 0:00:00