/* ---------------------------------------------------------------------- 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 PairMorseCuda_Eval(const F_CFLOAT &rsq, const int ij_type, F_CFLOAT &factor_lj, int &eflag, ENERGY_CFLOAT &evdwl) { const F_CFLOAT r = _SQRT_(rsq); const F_CFLOAT dr = r - _r0[ij_type]; const F_CFLOAT dexp = _EXP_(-_alpha[ij_type] * dr); if(eflag) evdwl += factor_lj * (_d0[ij_type] * (dexp * dexp - F_F(2.0) * dexp) - _offset[ij_type]); return factor_lj * _morse1[ij_type] * (dexp * dexp - dexp) * (F_F(1.0) / r); }