LAMMPS (30 Jul 2021) 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 5.2681100 5.2681100 5.2681100 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.2681100 5.2681100 5.2681100) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.2681100 5.2681100 5.2681100) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading BOP potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXUgsUcT/CdZnTe_v2.bop.table with DATE: 2013-12-13 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_010061267051_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.333 ghost atom cutoff = 14.1 binsize = 3.1665, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 ERROR: Pair style bop requires system dimension of at least 27.90 (src/MANYBODY/pair_bop.cpp:197) Last command: run 0