Merge pull request #743 from stanmoore1/kk_yukawa_fix (d029cb90) · Commits · 郑智淋 / lammps

doc/src/Section_commands.txt

+1 −1

Original line number	Diff line number	Diff line
		@@ -1023,7 +1023,7 @@ KOKKOS, o = USER-OMP, t = OPT.
		"tri/lj"_pair_tri_lj.html,
		"vashishta (ko)"_pair_vashishta.html,
		"vashishta/table (o)"_pair_vashishta.html,
		"yukawa (go)"_pair_yukawa.html,
		"yukawa (gok)"_pair_yukawa.html,
		"yukawa/colloid (go)"_pair_yukawa_colloid.html,
		"zbl (go)"_pair_zbl.html :tb(c=4,ea=c)

src/KOKKOS/pair_yukawa_kokkos.cpp

+8 −8

Original line number	Diff line number	Diff line
		@@ -28,7 +28,7 @@
		#include "integrate.h"
		#include "respa.h"
		#include "math_const.h"
		#include "memory.h"
		#include "memory_kokkos.h"
		#include "error.h"
		#include "atom_masks.h"

		@@ -58,8 +58,8 @@ template<class DeviceType>
		PairYukawaKokkos<DeviceType>::~PairYukawaKokkos()
		{
		if (allocated) {
		memory->destroy_kokkos(k_eatom,eatom);
		memory->destroy_kokkos(k_vatom,vatom);
		memoryKK->destroy_kokkos(k_eatom,eatom);
		memoryKK->destroy_kokkos(k_vatom,vatom);
		k_cutsq = DAT::tdual_ffloat_2d();
		memory->sfree(cutsq);
		eatom = NULL;
		@@ -90,7 +90,7 @@ void PairYukawaKokkos<DeviceType>::allocate()

		int n = atom->ntypes;
		memory->destroy(cutsq);
		memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
		memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
		d_cutsq = k_cutsq.template view<DeviceType>();
		k_params = Kokkos::DualView<params_yukawa**,
		Kokkos::LayoutRight,DeviceType>(
		@@ -183,13 +183,13 @@ void PairYukawaKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		// reallocate per-atom arrays if necessary

		if (eflag_atom) {
		memory->destroy_kokkos(k_eatom,eatom);
		memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
		memoryKK->destroy_kokkos(k_eatom,eatom);
		memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
		d_eatom = k_eatom.view<DeviceType>();
		}
		if (vflag_atom) {
		memory->destroy_kokkos(k_vatom,vatom);
		memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
		memoryKK->destroy_kokkos(k_vatom,vatom);
		memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
		d_vatom = k_vatom.view<DeviceType>();
		}

Admin message