Merge pull request #2036 from stanmoore1/kk_dihedral_charmm (7508660d) · Commits · 郑智淋 / lammps

src/KOKKOS/dihedral_charmm_kokkos.cpp

+6 −2

Original line number	Diff line number	Diff line
		@@ -28,6 +28,7 @@
		#include "memory_kokkos.h"
		#include "error.h"
		#include "atom_masks.h"
		#include "kokkos.h"

		using namespace LAMMPS_NS;
		using namespace MathConst;
		@@ -69,6 +70,9 @@ void DihedralCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		eflag = eflag_in;
		vflag = vflag_in;

		if (lmp->kokkos->neighflag == FULL)
		error->all(FLERR,"Dihedral_style charmm/kk requires half neighbor list");

		ev_init(eflag,vflag,0);

		// insure pair->ev_tally() will use 1-4 virial contribution
		@@ -84,7 +88,7 @@ void DihedralCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
		d_eatom = k_eatom.template view<KKDeviceType>();
		k_eatom_pair = Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,KKDeviceType>("dihedral:eatom_pair",maxeatom);
		d_eatom_pair = k_eatom.template view<KKDeviceType>();
		d_eatom_pair = k_eatom_pair.template view<KKDeviceType>();
		//}
		}
		if (vflag_atom) {
		@@ -93,7 +97,7 @@ void DihedralCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"dihedral:vatom");
		d_vatom = k_vatom.template view<KKDeviceType>();
		k_vatom_pair = Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,KKDeviceType>("dihedral:vatom_pair",maxvatom);
		d_vatom_pair = k_vatom.template view<KKDeviceType>();
		d_vatom_pair = k_vatom_pair.template view<KKDeviceType>();
		//}
		}