forked from lijiext/lammps
35 lines
1.3 KiB
Plaintext
35 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_CFLOAT PairMorseCuda_Eval(const F_CFLOAT &rsq, const int ij_type, F_CFLOAT &factor_lj, int &eflag, ENERGY_CFLOAT &evdwl)
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{
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const F_CFLOAT r = _SQRT_(rsq);
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const F_CFLOAT dr = r - _r0[ij_type];
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const F_CFLOAT dexp = _EXP_(-_alpha[ij_type] * dr);
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if(eflag) evdwl += factor_lj * (_d0[ij_type] * (dexp * dexp - F_F(2.0) * dexp)
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- _offset[ij_type]);
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return factor_lj * _morse1[ij_type] * (dexp * dexp - dexp) * (F_F(1.0) / r);
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}
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