Merge pull request #1277 from stanmoore1/kk_reax_bugfix (61c36dd7) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_reaxc_kokkos.cpp

+8 −8

Original line number	Diff line number	Diff line
		@@ -1434,14 +1434,6 @@ void PairReaxCKokkos<DeviceType>::allocate_array()
		d_CdDelta = typename AT::t_ffloat_1d("reax/c/kk:CdDelta",nmax);
		d_sum_ovun = typename AT::t_ffloat_2d_dl("reax/c/kk:sum_ovun",nmax,3);

		// FixReaxCSpecies
		if (fixspecies_flag) {
		memoryKK->destroy_kokkos(k_tmpid,tmpid);
		memoryKK->destroy_kokkos(k_tmpbo,tmpbo);
		memoryKK->create_kokkos(k_tmpid,tmpid,nmax,MAXSPECBOND,"pair:tmpid");
		memoryKK->create_kokkos(k_tmpbo,tmpbo,nmax,MAXSPECBOND,"pair:tmpbo");
		}

		// FixReaxCBonds
		d_abo = typename AT::t_ffloat_2d("reax/c/kk:abo",nmax,maxbo);
		d_neighid = typename AT::t_tagint_2d("reax/c/kk:neighid",nmax,maxbo);
		@@ -4237,6 +4229,14 @@ void PairReaxCKokkos<DeviceType>::pack_bond_buffer_item(int i, int &j, const boo
		template<class DeviceType>
		void PairReaxCKokkos<DeviceType>::FindBondSpecies()
		{

		if (nmax > k_tmpid.extent(0)) {
		memoryKK->destroy_kokkos(k_tmpid,tmpid);
		memoryKK->destroy_kokkos(k_tmpbo,tmpbo);
		memoryKK->create_kokkos(k_tmpid,tmpid,nmax,MAXSPECBOND,"pair:tmpid");
		memoryKK->create_kokkos(k_tmpbo,tmpbo,nmax,MAXSPECBOND,"pair:tmpbo");
		}

		copymode = 1;
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxFindBondSpeciesZero>(0,nmax),*this);