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lammps/lib/cuda/pair_lj_sdk_cuda_kernel_nc.cu
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pair_lj_sdk_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 PairLJSDKCuda_Eval(const F_FLOAT& rsq,const int ij_type,F_FLOAT& factor_lj,int& eflag, ENERGY_FLOAT& evdwl) //0.11 of 0.4
{
const F_FLOAT r2inv = F_F(1.0)/rsq;
const int lj_type = _lj_type[ij_type];
const F_FLOAT r4inv = r2inv*r2inv;
const F_FLOAT rNinv_first = lj_type!=CG_LJ9_6?r4inv:_RSQRT_(rsq);
const F_FLOAT rNinv_second = lj_type!=CG_LJ12_4?-r2inv:-F_F(1.0);
const F_FLOAT forcelj = r4inv * (_lj1[ij_type]*r4inv*rNinv_first + _lj2[ij_type]*rNinv_second);
if(eflag) evdwl += factor_lj*(r4inv*(_lj3[ij_type]*r4inv*rNinv_first+_lj4[ij_type]*rNinv_second) - _offset[ij_type]);
return factor_lj*forcelj*r2inv;
}
/*__device__ inline F_FLOAT PairLJSDKCuda_Eval(const F_FLOAT& rsq,const int ij_type,F_FLOAT& factor_lj,int& eflag, ENERGY_FLOAT& evdwl)
{
const int lj_type = tex1Dfetch(_coeff5_gm_tex,ij_type);
const F_FLOAT r2inv = F_F(1.0)/rsq;
const F_FLOAT r4inv = r2inv*r2inv;
const F_FLOAT rNinv_first = lj_type!=CG_LJ9_6?r4inv:_RSQRT_(rsq);
const F_FLOAT rNinv_second = lj_type!=CG_LJ12_4?r2inv:F_F(1.0);
const F_FLOAT forcelj = r4inv * (tex1Dfetch(_coeff1_gm_tex,ij_type)*r4inv*rNinv_first - tex1Dfetch(_coeff2_gm_tex,ij_type)*rNinv_second);
if(eflag) evdwl += factor_lj*(r4inv*(tex1Dfetch(_coeff3_gm_tex,ij_type)*r4inv*rNinv_first-tex1Dfetch(_coeff4_gm_tex,ij_type)*rNinv_second));
return factor_lj*forcelj*r2inv;
}*/
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