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lammps/lib/cuda/pair_lj_gromacs_coul_gromacs_cuda_kernel_nc.cu
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pair_lj_gromacs_coul_gromacs_cuda_kernel_nc.cu
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/* ----------------------------------------------------------------------
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 CoulGromacsCuda_Eval(const F_FLOAT &rsq, const int ij_type, F_FLOAT &factor_coul, int &eflag, ENERGY_FLOAT &ecoul, F_FLOAT qij)
{
if(qij != F_F(0.0)) {
F_FLOAT ecoul_tmp;
F_FLOAT forcecoul = _RSQRT_(rsq);
if(eflag) ecoul_tmp = forcecoul - _coulsw5;
if(rsq > _cut_coul_inner_global * _cut_coul_inner_global) {
const F_FLOAT r = F_F(1.0) / forcecoul;
const F_FLOAT tc = r - _cut_coul_inner_global;
forcecoul += r * tc * tc * (_coulsw1 + _coulsw2 * tc);
if(eflag) ecoul_tmp -= tc * tc * tc * (_coulsw1 * (F_F(1.0) / F_F(3.0)) + _coulsw2 * tc * (F_F(1.0) / F_F(4.0)));
}
F_FLOAT qprod = _qqrd2e * qij * factor_coul;
forcecoul *= qprod;
if(eflag) {
ecoul += ecoul_tmp * qprod;
}
return forcecoul * (F_F(1.0) / rsq);
}
return F_F(0.0);
}
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