pair_buck_cuda_kernel_nc.cu
14bcb1e6d00clammps-icms

pair_buck_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 PairBuckCuda_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 r6inv = r2inv * r2inv * r2inv;
			const F_FLOAT r = _RSQRT_(r2inv);
			const F_FLOAT rexp = _EXP_(-r * _rhoinv[ij_type]);
			const F_FLOAT forcebuck = _buck1[ij_type] * r * rexp - _buck2[ij_type] * r6inv;

			if(eflag) evdwl += factor_lj * (_a[ij_type] * rexp - _c[ij_type] * r6inv -
			_offset[ij_type]);

			return (factor_lj * forcebuck) * r2inv;
			}