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lammps/lib/cuda/pair_lj_gromacs_cuda_kernel_nc.cu
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pair_lj_gromacs_cuda_kernel_nc.cu
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/* ----------------------------------------------------------------------
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_FLOAT PairLJGromacsCuda_Eval(const F_FLOAT &rsq, const int ij_type, F_FLOAT &factor_lj, int &eflag, ENERGY_FLOAT &evdwl)
{
F_FLOAT tlj;
const F_FLOAT r2inv = F_F(1.0) / rsq;
const F_FLOAT r = _RSQRT_(r2inv);
const F_FLOAT r6inv = r2inv * r2inv * r2inv;
F_FLOAT forcelj = r6inv * (_lj1[ij_type] * r6inv - _lj2[ij_type]);
const X_FLOAT cut_lj_innersq = (_cut_innersq_global > X_F(0.0) ? _cut_innersq_global : _cut_innersq[ij_type]);
if(rsq > cut_lj_innersq) {
tlj = r - _SQRT_(cut_lj_innersq);
forcelj += r * tlj * tlj * (_ljsw1[ij_type] + _ljsw2[ij_type] * tlj);
}
if(eflag) {
ENERGY_FLOAT evdwl_tmp = r6inv * (_lj3[ij_type] * r6inv - _lj4[ij_type]);
if(rsq > cut_lj_innersq) {
evdwl_tmp += tlj * tlj * tlj *
(_ljsw3[ij_type] + _ljsw4[ij_type] * tlj) + _ljsw5[ij_type];;
}
evdwl += evdwl_tmp * factor_lj;
}
return factor_lj * forcelj * r2inv;
}
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