Remove Kokkos deprecated code (6b92826a) · Commits · 郑智淋 / lammps

src/KOKKOS/kokkos.cpp

+8 −12

Original line number	Diff line number	Diff line
		@@ -113,14 +113,15 @@ KokkosLMP::KokkosLMP(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)
		#ifdef KOKKOS_HAVE_CUDA
		if (ngpu <= 0)
		error->all(FLERR,"Kokkos has been compiled for CUDA but no GPUs are requested");

		Kokkos::HostSpace::execution_space::initialize(num_threads,numa);
		Kokkos::Cuda::SelectDevice select_device(device);
		Kokkos::Cuda::initialize(select_device);
		#else
		LMPHostType::initialize(num_threads,numa);
		#endif

		Kokkos::InitArguments args;
		args.num_threads = num_threads;
		args.num_numa = numa;
		args.device_id = device;

		Kokkos::initialize(args);

		// default settings for package kokkos command

		neighflag = FULL;
		@@ -144,12 +145,7 @@ KokkosLMP::~KokkosLMP()
		{
		// finalize Kokkos

		#ifdef KOKKOS_HAVE_CUDA
		Kokkos::Cuda::finalize();
		Kokkos::HostSpace::execution_space::finalize();
		#else
		LMPHostType::finalize();
		#endif
		Kokkos::finalize();
		}

		/* ----------------------------------------------------------------------

src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp

+4 −1

Original line number	Diff line number	Diff line
		@@ -111,7 +111,10 @@ void PairDPDfdtEnergyKokkos<DeviceType>::init_style()
		#ifdef DPD_USE_RAN_MARS
		rand_pool.init(random,seed);
		#else
		rand_pool.init(seed + comm->me,DeviceType::max_hardware_threads());
		typedef Kokkos::Experimental::UniqueToken<
		DeviceType, Kokkos::Experimental::UniqueTokenScope::Global> unique_token_type;
		unique_token_type unique_token;
		rand_pool.init(seed + comm->me,unique_token.size());
		#endif
		}

src/KOKKOS/pair_exp6_rx_kokkos.cpp

+12 −8

Original line number	Diff line number	Diff line
		@@ -813,10 +813,10 @@ void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxComputeNoAtomics<NEIG
		return;
		}

		int tid = 0;
		#ifndef KOKKOS_HAVE_CUDA
		tid = DeviceType::hardware_thread_id();
		#endif
		typedef Kokkos::Experimental::UniqueToken<
		DeviceType, Kokkos::Experimental::UniqueTokenScope::Global> unique_token_type;
		unique_token_type unique_token;
		int tid = unique_token.acquire();

		int i,jj,jnum,itype,jtype;
		double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,evdwlOld,fpair;
		@@ -1152,6 +1152,8 @@ void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxComputeNoAtomics<NEIG
		t_f(tid,i,2) += fz_i;
		t_uCG(tid,i) += uCG_i;
		t_uCGnew(tid,i) += uCGnew_i;

		unique_token.release(tid);
		}

		// Experimental thread-safe approach using duplicated data instead of atomics and
		@@ -1181,10 +1183,10 @@ void PairExp6rxKokkos<DeviceType>::vectorized_operator(const int &ii, EV_FLOAT&
		Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_uCG = uCG;
		Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_uCGnew = uCGnew;

		int tid = 0;
		#ifndef KOKKOS_HAVE_CUDA
		tid = DeviceType::hardware_thread_id();
		#endif
		typedef Kokkos::Experimental::UniqueToken<
		DeviceType, Kokkos::Experimental::UniqueTokenScope::Global> unique_token_type;
		unique_token_type unique_token;
		int tid = unique_token.acquire();

		const int nRep = 12;
		const double shift = 1.05;
		@@ -1612,6 +1614,8 @@ void PairExp6rxKokkos<DeviceType>::vectorized_operator(const int &ii, EV_FLOAT&
		t_uCG(tid,i) += uCG_i;
		t_uCGnew(tid,i) += uCGnew_i;
		}

		unique_token.release(tid);
		}

		template<class DeviceType>

src/KOKKOS/rand_pool_wrap_kokkos.h

+8 −4

Original line number	Diff line number	Diff line
		@@ -55,11 +55,15 @@ class RandPoolWrap : protected Pointers {
		#endif

		RandWrap rand_wrap;
		int tid = 0;
		#ifndef KOKKOS_HAVE_CUDA
		tid = LMPDeviceType::hardware_thread_id();
		#endif

		typedef Kokkos::Experimental::UniqueToken<
		LMPHostType, Kokkos::Experimental::UniqueTokenScope::Global> unique_token_type;

		unique_token_type unique_token;
		int tid = (int) unique_token.acquire();
		rand_wrap.rng = random_thr[tid];
		unique_token.release(tid);

		return rand_wrap;
		}

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