/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator Original Version: http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov See the README file in the top-level LAMMPS directory. ----------------------------------------------------------------------- USER-CUDA Package and associated modifications: https://sourceforge.net/projects/lammpscuda/ Christian Trott, christian.trott@tu-ilmenau.de Lars Winterfeld, lars.winterfeld@tu-ilmenau.de Theoretical Physics II, University of Technology Ilmenau, Germany See the README file in the USER-CUDA directory. This software is distributed under the GNU General Public License. ------------------------------------------------------------------------- */ __device__ inline F_CFLOAT PairBuckCuda_Eval(const F_CFLOAT &rsq, const int ij_type, F_CFLOAT &factor_lj, int &eflag, ENERGY_CFLOAT &evdwl) { const F_CFLOAT r2inv = F_F(1.0) / rsq; const F_CFLOAT r6inv = r2inv * r2inv * r2inv; const F_CFLOAT r = _RSQRT_(r2inv); const F_CFLOAT rexp = _EXP_(-r * _rhoinv[ij_type]); const F_CFLOAT forcebuck = _buck1[ij_type] * r * rexp - _buck2[ij_type] * r6inv; if(eflag) evdwl += factor_lj * (_a[ij_type] * rexp - _c[ij_type] * r6inv - _offset[ij_type]); return (factor_lj * forcebuck) * r2inv; }