forked from lijiext/lammps
34 lines
1.3 KiB
Plaintext
34 lines
1.3 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 PairLJ96CutCuda_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 F_FLOAT r2inv = F_F(1.0)/rsq;
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const F_FLOAT r6inv = r2inv*r2inv*r2inv;
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const F_FLOAT r3inv = _SQRT_(r6inv);
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const F_FLOAT forcelj = r6inv * (_lj1[ij_type]*r3inv - _lj2[ij_type]);
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if(eflag) evdwl += factor_lj*(r6inv*(_lj3[ij_type]*r3inv-_lj4[ij_type]) - _offset[ij_type]);
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return factor_lj*forcelj*r2inv;
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}
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