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lammps/lib/cuda/pair_lj_smooth_cuda_kernel_nc.cu
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pair_lj_smooth_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 PairLJSmoothCuda_Eval(const F_FLOAT& rsq,const int ij_type,F_FLOAT& factor_lj,int& eflag, ENERGY_FLOAT& evdwl)
{
F_FLOAT fskin,t,tsq,forcelj;
const F_FLOAT r2inv = F_F(1.0)/rsq;
const F_FLOAT r = _RSQRT_(r2inv);
const F_FLOAT r6inv = r2inv*r2inv*r2inv;
X_FLOAT cut_lj_innersq=(_cut_innersq_global > X_F(0.0)? _cut_innersq_global : _cut_innersq[ij_type]);
if (rsq < cut_lj_innersq)
{
forcelj = r6inv * (_lj1[ij_type]*r6inv - _lj2[ij_type]);
}
else
{
t = r - _SQRT_(cut_lj_innersq);
tsq = t*t;
fskin = _ljsw1[ij_type] + _ljsw2[ij_type]*t +
_ljsw3[ij_type]*tsq + _ljsw4[ij_type]*tsq*t;
forcelj = fskin*r;
}
if (eflag)
{
ENERGY_FLOAT evdwl_tmp;
if (rsq < cut_lj_innersq)
{
evdwl_tmp = r6inv*(_lj3[ij_type]*r6inv-_lj4[ij_type]) -
_offset[ij_type];
}
else
{
evdwl_tmp = _ljsw0[ij_type] - _ljsw1[ij_type]*t -
_ljsw2[ij_type]*tsq*F_F(0.5) - _ljsw3[ij_type]*tsq*t*(F_F(1.0)/F_F(3.0)) -
_ljsw4[ij_type]*tsq*tsq*(F_F(1.0)/F_F(4.0)) - _offset[ij_type];
}
evdwl+=evdwl_tmp*factor_lj;
}
return factor_lj*forcelj * r2inv;
}
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