pair_born_coul_long_cuda_kernel_nc.cu
bac07b76cef2lammm-master

pair_born_coul_long_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 PairBornCuda_Eval(const F_FLOAT& rsq,const int ij_type,F_FLOAT& factor_lj,int& eflag, ENERGY_FLOAT& evdwl)
			{
			const F_FLOAT r2inv = F_F(1.0)/rsq;
			const F_FLOAT r = _RSQRT_(r2inv);
			const F_FLOAT r6inv = r2invr2invr2inv;
			const F_FLOAT rexp = _EXP_((_sigma[ij_type]-r)*_rhoinv[ij_type]);
			const F_FLOAT forceborn = _a[ij_type]_rhoinv[ij_type]r*rexp -
			F_F(6.0)_c[ij_type]r6inv + F_F(8.0)_d[ij_type]r2inv*r6inv;
			if(eflag) evdwl += factor_lj(_a[ij_type]rexp - _c[ij_type]*r6inv
			+_d[ij_type]r2invr6inv-_offset[ij_type]);
			return factor_ljforcebornr2inv;
			}