forked from lijiext/lammps
50 lines
2.2 KiB
Plaintext
50 lines
2.2 KiB
Plaintext
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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Original Version:
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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See the README file in the top-level LAMMPS directory.
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-----------------------------------------------------------------------
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USER-CUDA Package and associated modifications:
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https://sourceforge.net/projects/lammpscuda/
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Christian Trott, christian.trott@tu-ilmenau.de
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Lars Winterfeld, lars.winterfeld@tu-ilmenau.de
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Theoretical Physics II, University of Technology Ilmenau, Germany
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See the README file in the USER-CUDA directory.
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This software is distributed under the GNU General Public License.
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------------------------------------------------------------------------- */
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__device__ inline F_FLOAT PairCGCMMCuda_Eval(const F_FLOAT &rsq, const int ij_type, F_FLOAT &factor_lj, int &eflag, ENERGY_FLOAT &evdwl) //0.11 of 0.4
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{
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const F_FLOAT r2inv = F_F(1.0) / rsq;
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const int cg_type = _cg_type[ij_type];
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const F_FLOAT r4inv = r2inv * r2inv;
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const F_FLOAT rNinv_first = cg_type != CG_LJ9_6 ? r4inv : _RSQRT_(rsq);
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const F_FLOAT rNinv_second = cg_type != CG_LJ12_4 ? -r2inv : -F_F(1.0);
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const F_FLOAT forcelj = r4inv * (_lj1[ij_type] * r4inv * rNinv_first + _lj2[ij_type] * rNinv_second);
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if(eflag) evdwl += factor_lj * (r4inv * (_lj3[ij_type] * r4inv * rNinv_first + _lj4[ij_type] * rNinv_second) - _offset[ij_type]);
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return factor_lj * forcelj * r2inv;
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}
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/*__device__ inline F_FLOAT PairCGCMMCuda_Eval(const F_FLOAT& rsq,const int ij_type,F_FLOAT& factor_lj,int& eflag, ENERGY_FLOAT& evdwl)
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{
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const int cg_type = tex1Dfetch(_coeff5_gm_tex,ij_type);
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const F_FLOAT r2inv = F_F(1.0)/rsq;
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const F_FLOAT r4inv = r2inv*r2inv;
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const F_FLOAT rNinv_first = cg_type!=CG_LJ9_6?r4inv:_RSQRT_(rsq);
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const F_FLOAT rNinv_second = cg_type!=CG_LJ12_4?r2inv:F_F(1.0);
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const F_FLOAT forcelj = r4inv * (tex1Dfetch(_coeff1_gm_tex,ij_type)*r4inv*rNinv_first - tex1Dfetch(_coeff2_gm_tex,ij_type)*rNinv_second);
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if(eflag) evdwl += factor_lj*(r4inv*(tex1Dfetch(_coeff3_gm_tex,ij_type)*r4inv*rNinv_first-tex1Dfetch(_coeff4_gm_tex,ij_type)*rNinv_second));
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return factor_lj*forcelj*r2inv;
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}*/
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