forked from lijiext/lammps
36 lines
1.3 KiB
Plaintext
36 lines
1.3 KiB
Plaintext
/* ----------------------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
|
|
Original Version:
|
|
http://lammps.sandia.gov, Sandia National Laboratories
|
|
Steve Plimpton, sjplimp@sandia.gov
|
|
|
|
See the README file in the top-level LAMMPS directory.
|
|
|
|
-----------------------------------------------------------------------
|
|
|
|
USER-CUDA Package and associated modifications:
|
|
https://sourceforge.net/projects/lammpscuda/
|
|
|
|
Christian Trott, christian.trott@tu-ilmenau.de
|
|
Lars Winterfeld, lars.winterfeld@tu-ilmenau.de
|
|
Theoretical Physics II, University of Technology Ilmenau, Germany
|
|
|
|
See the README file in the USER-CUDA directory.
|
|
|
|
This software is distributed under the GNU General Public License.
|
|
------------------------------------------------------------------------- */
|
|
|
|
__device__ inline F_CFLOAT PairLJ96CutCuda_Eval(const F_CFLOAT &rsq, const int ij_type, F_CFLOAT &factor_lj, int &eflag, ENERGY_CFLOAT &evdwl)
|
|
{
|
|
const F_CFLOAT r2inv = F_F(1.0) / rsq;
|
|
const F_CFLOAT r6inv = r2inv * r2inv * r2inv;
|
|
const F_CFLOAT r3inv = _SQRT_(r6inv);
|
|
const F_CFLOAT forcelj = r6inv * (_lj1[ij_type] * r3inv - _lj2[ij_type]);
|
|
|
|
if(eflag) evdwl += factor_lj * (r6inv * (_lj3[ij_type] * r3inv - _lj4[ij_type]) - _offset[ij_type]);
|
|
|
|
return factor_lj * forcelj * r2inv;
|
|
}
|
|
|