/* ---------------------------------------------------------------------- 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_FLOAT PairBuckCuda_Eval(const F_FLOAT& rsq,const int ij_type,F_FLOAT& factor_lj,int& eflag, ENERGY_FLOAT& evdwl) { const F_FLOAT r2inv = F_F(1.0)/rsq; const F_FLOAT r6inv = r2inv*r2inv*r2inv; const F_FLOAT r = _RSQRT_(r2inv); const F_FLOAT rexp = _EXP_(-r*_rhoinv[ij_type]); const F_FLOAT 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; }