mirror of https://github.com/lammps/lammps.git
52 lines
1.8 KiB
Plaintext
52 lines
1.8 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 PairLJGromacsCuda_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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F_FLOAT tlj;
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const F_FLOAT r2inv = F_F(1.0)/rsq;
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const F_FLOAT r = _RSQRT_(r2inv);
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const F_FLOAT r6inv = r2inv*r2inv*r2inv;
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F_FLOAT forcelj = r6inv * (_lj1[ij_type]*r6inv - _lj2[ij_type]);
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const X_FLOAT cut_lj_innersq=(_cut_innersq_global > X_F(0.0)? _cut_innersq_global : _cut_innersq[ij_type]);
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if (rsq > cut_lj_innersq)
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{
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tlj = r - _SQRT_(cut_lj_innersq);
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forcelj += r*tlj*tlj*(_ljsw1[ij_type] + _ljsw2[ij_type]*tlj);
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}
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if (eflag)
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{
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ENERGY_FLOAT evdwl_tmp = r6inv*(_lj3[ij_type]*r6inv-_lj4[ij_type]);
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if (rsq > cut_lj_innersq)
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{
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evdwl_tmp += tlj*tlj*tlj*
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(_ljsw3[ij_type] + _ljsw4[ij_type]*tlj) + _ljsw5[ij_type];;
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}
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evdwl+=evdwl_tmp*factor_lj;
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}
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return factor_lj*forcelj*r2inv;
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}
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