draft CUDA-callable version of Domain::unmap (7fb4faa4) · Commits · 郑智淋 / lammps

src/KOKKOS/domain_kokkos.h

+25 −0

Original line number	Diff line number	Diff line
		@@ -16,6 +16,7 @@

		#include "domain.h"
		#include "kokkos_type.h"
		#include "kokkos_few.h"

		namespace LAMMPS_NS {

		@@ -54,6 +55,10 @@ class DomainKokkos : public Domain {
		KOKKOS_INLINE_FUNCTION
		void operator()(TagDomain_x2lamda, const int&) const;

		static KOKKOS_INLINE_FUNCTION
		Few<double,3> unmap(Few<double,3> prd, Few<double,6> h, int triclinic,
		Few<double,3> x, imageint image);

		private:
		double lo[3],hi[3],period[3];
		int n_flip, m_flip, p_flip;
		@@ -61,6 +66,26 @@ class DomainKokkos : public Domain {
		ArrayTypes<LMPDeviceType>::t_imageint_1d image;
		};

		KOKKOS_INLINE_FUNCTION
		Few<double,3> DomainKokkos::unmap(Few<double,3> prd, Few<double,6> h,
		int triclinic, Few<double,3> x, imageint image)
		{
		int xbox = (image & IMGMASK) - IMGMAX;
		int ybox = (image >> IMGBITS & IMGMASK) - IMGMAX;
		int zbox = (image >> IMG2BITS) - IMGMAX;
		Few<double,3> y;
		if (triclinic == 0) {
		y[0] = x[0] + xbox*prd[0];
		y[1] = x[1] + ybox*prd[1];
		y[2] = x[2] + zbox*prd[2];
		} else {
		y[0] = x[0] + h[0]xbox + h[5]ybox + h[4]*zbox;
		y[1] = x[1] + h[1]ybox + h[3]zbox;
		y[2] = x[2] + h[2]*zbox;
		}
		return y;
		}

		}

		#endif