forked from lijiext/lammps
36 lines
1.3 KiB
Plaintext
36 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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