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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # 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: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) 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-XXXXXXAAXEJ7/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 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_198543900691_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 reaxff, 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 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 22.66 | 22.66 | 22.66 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 -17.458589 2.5 375 8949.6356 9068.2183 13602.327 13602.327 1.2536373e-11 48 2 -17.569491 2.5115172 375 -0.00085491994 -0.00086624763 -0.0012993715 -0.0012993713 2.563201e-11 Loop time of 0.0991999 on 1 procs for 48 steps with 2 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 = -402.604625769709 -405.16209000092 -405.162090001224 Force two-norm initial, final = 561.99107 5.3931893e-05 Force max component initial, final = 397.3877 3.8135607e-05 Final line search alpha, max atom move = 0.013987482 5.3342112e-07 Iterations, force evaluations = 48 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098009 | 0.098009 | 0.098009 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013799 | 0.00013799 | 0.00013799 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00056285 | 0.00056285 | 0.00056285 | 0.0 | 0.57 Other | | 0.0004895 | | | 0.49 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 = -0.487264330524019 bar*angstrom Cohesive energy = 8.6818539836973 eV/atom Equilibrium lattice constant = 2.51151721699452 angstrom Total wall time: 0:00:00