Fixing CUDA runtime issues in pair_exp6_rx_kokkos (b4b73108) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_exp6_rx_kokkos.cpp

+8 −8

Original line number	Diff line number	Diff line
		@@ -426,7 +426,7 @@ KOKKOS_INLINE_FUNCTION
		void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int &ii, EV_FLOAT& ev) const {

		{
		const bool one_type = (atom->ntypes == 1);
		const bool one_type = (ntypes == 1);
		if (isite1 == isite2)
		if (one_type)
		this->vectorized_operator<NEIGHFLAG,NEWTON_PAIR,EVFLAG,true, true, true>(ii, ev);
		@@ -797,7 +797,7 @@ KOKKOS_INLINE_FUNCTION
		void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxComputeNoAtomics<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int &ii, EV_FLOAT& ev) const {

		{
		const bool one_type = (atom->ntypes == 1);
		const bool one_type = (ntypes == 1);
		if (isite1 == isite2)
		if (one_type)
		this->vectorized_operator<NEIGHFLAG,NEWTON_PAIR,EVFLAG,true, false, true>(ii, ev);
		@@ -1653,18 +1653,18 @@ template<class DeviceType>
		void PairExp6rxKokkos<DeviceType>::allocate()
		{
		allocated = 1;
		int n = atom->ntypes;
		ntypes = atom->ntypes;

		memory->create(setflag,n+1,n+1,"pair:setflag");
		for (int i = 1; i <= n; i++)
		for (int j = i; j <= n; j++)
		memory->create(setflag,ntypes+1,ntypes+1,"pair:setflag");
		for (int i = 1; i <= ntypes; i++)
		for (int j = i; j <= ntypes; j++)
		setflag[i][j] = 0;

		memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
		memory->create_kokkos(k_cutsq,cutsq,ntypes+1,ntypes+1,"pair:cutsq");
		d_cutsq = k_cutsq.template view<DeviceType>();
		k_cutsq.template modify<LMPHostType>();

		memory->create(cut,n+1,n+1,"pair:cut_lj");
		memory->create(cut,ntypes+1,ntypes+1,"pair:cut_lj");
		}

+1 −1

Original line number	Diff line number	Diff line
		@@ -145,7 +145,7 @@ class PairExp6rxKokkos : public PairExp6rx {
		int eflag,vflag;
		int nlocal,newton_pair,neighflag;
		double special_lj[4];
		int num_threads;
		int num_threads,ntypes;

		typename AT::t_x_array_randomread x;
		typename AT::t_f_array f;