Rename Kokkos variables (73fa8d40) · Commits · 郑智淋 / lammps

src/KOKKOS/kokkos.cpp

+16 −16

Original line number	Diff line number	Diff line
		@@ -78,9 +78,9 @@ KokkosLMP::KokkosLMP(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)

		// process any command-line args that invoke Kokkos settings

		ngpu = 0;
		ngpus = 0;
		int device = 0;
		num_threads = 1;
		nthreads = 1;
		numa = 1;

		int iarg = 0;
		@@ -96,7 +96,7 @@ KokkosLMP::KokkosLMP(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)
		error->all(FLERR,"GPUs are requested but Kokkos has not been compiled for CUDA");
		#endif
		if (iarg+2 > narg) error->all(FLERR,"Invalid Kokkos command-line args");
		ngpu = atoi(arg[iarg+1]);
		ngpus = atoi(arg[iarg+1]);

		int skip_gpu = 9999;
		if (iarg+2 < narg && isdigit(arg[iarg+2][0])) {
		@@ -108,23 +108,23 @@ KokkosLMP::KokkosLMP(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)
		char *str;
		if ((str = getenv("SLURM_LOCALID"))) {
		int local_rank = atoi(str);
		device = local_rank % ngpu;
		device = local_rank % ngpus;
		if (device >= skip_gpu) device++;
		}
		if ((str = getenv("MV2_COMM_WORLD_LOCAL_RANK"))) {
		int local_rank = atoi(str);
		device = local_rank % ngpu;
		device = local_rank % ngpus;
		if (device >= skip_gpu) device++;
		}
		if ((str = getenv("OMPI_COMM_WORLD_LOCAL_RANK"))) {
		int local_rank = atoi(str);
		device = local_rank % ngpu;
		device = local_rank % ngpus;
		if (device >= skip_gpu) device++;
		}

		} else if (strcmp(arg[iarg],"t") == 0 \|\|
		strcmp(arg[iarg],"threads") == 0) {
		num_threads = atoi(arg[iarg+1]);
		nthreads = atoi(arg[iarg+1]);
		iarg += 2;

		} else if (strcmp(arg[iarg],"n") == 0 \|\|
		@@ -138,12 +138,12 @@ KokkosLMP::KokkosLMP(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)
		// initialize Kokkos

		if (me == 0) {
		if (screen) fprintf(screen," will use up to %d GPU(s) per node\n",ngpu);
		if (logfile) fprintf(logfile," will use up to %d GPU(s) per node\n",ngpu);
		if (screen) fprintf(screen," will use up to %d GPU(s) per node\n",ngpus);
		if (logfile) fprintf(logfile," will use up to %d GPU(s) per node\n",ngpus);
		}

		#ifdef KOKKOS_ENABLE_CUDA
		if (ngpu <= 0)
		if (ngpus <= 0)
		error->all(FLERR,"Kokkos has been compiled for CUDA but no GPUs are requested");

		// check and warn about GPU-direct availability when using multiple MPI tasks
		@@ -167,14 +167,14 @@ KokkosLMP::KokkosLMP(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)
		#endif

		#ifndef KOKKOS_ENABLE_SERIAL
		if (num_threads == 1)
		if (nthreads == 1)
		error->warning(FLERR,"When using a single thread, the Kokkos Serial backend "
		"(i.e. Makefile.kokkos_mpi_only) gives better performance "
		"than the OpenMP backend");
		#endif

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

		@@ -184,7 +184,7 @@ KokkosLMP::KokkosLMP(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)

		binsize = 0.0;
		gpu_direct_flag = 1;
		if (ngpu > 0) {
		if (ngpus > 0) {
		neighflag = FULL;
		neighflag_qeq = FULL;
		neighflag_qeq_set = 0;
		@@ -192,7 +192,7 @@ KokkosLMP::KokkosLMP(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)
		exchange_comm_classic = forward_comm_classic = reverse_comm_classic = 0;
		exchange_comm_on_host = forward_comm_on_host = reverse_comm_on_host = 0;
		} else {
		if (num_threads > 1) {
		if (nthreads > 1) {
		neighflag = HALFTHREAD;
		neighflag_qeq = HALFTHREAD;
		} else {
		@@ -236,7 +236,7 @@ void KokkosLMP::accelerator(int narg, char **arg)
		if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
		if (strcmp(arg[iarg+1],"full") == 0) neighflag = FULL;
		else if (strcmp(arg[iarg+1],"half") == 0) {
		if (num_threads > 1 \|\| ngpu > 0)
		if (nthreads > 1 \|\| ngpus > 0)
		neighflag = HALFTHREAD;
		else
		neighflag = HALF;
		@@ -248,7 +248,7 @@ void KokkosLMP::accelerator(int narg, char **arg)
		if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
		if (strcmp(arg[iarg+1],"full") == 0) neighflag_qeq = FULL;
		else if (strcmp(arg[iarg+1],"half") == 0) {
		if (num_threads > 1 \|\| ngpu > 0)
		if (nthreads > 1 \|\| ngpus > 0)
		neighflag_qeq = HALFTHREAD;
		else
		neighflag_qeq = HALF;

src/KOKKOS/kokkos.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -32,7 +32,7 @@ class KokkosLMP : protected Pointers {
		int exchange_comm_on_host;
		int forward_comm_on_host;
		int reverse_comm_on_host;
		int num_threads,ngpu;
		int nthreads,ngpus;
		int numa;
		int auto_sync;
		int gpu_direct_flag;

src/KOKKOS/neighbor_kokkos.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -362,7 +362,7 @@ void NeighborKokkos::modify_mol_intra_grow_kokkos(){

		/* ---------------------------------------------------------------------- */
		void NeighborKokkos::set_binsize_kokkos() {
		if (!binsizeflag && lmp->kokkos->ngpu > 0) {
		if (!binsizeflag && lmp->kokkos->ngpus > 0) {
		binsize_user = cutneighmax;
		binsizeflag = 1;
		}

src/KOKKOS/pair_exp6_rx_kokkos.cpp

+7 −7

Original line number	Diff line number	Diff line
		@@ -310,12 +310,12 @@ void PairExp6rxKokkos<DeviceType>::compute(int eflag_in, int vflag_in)

		#else // No atomics

		num_threads = lmp->kokkos->num_threads;
		nthreads = lmp->kokkos->nthreads;
		int nmax = f.extent(0);
		if (nmax > t_f.extent(1)) {
		t_f = t_f_array_thread("pair_exp6_rx:t_f",num_threads,nmax);
		t_uCG = t_efloat_1d_thread("pair_exp6_rx:t_uCG",num_threads,nmax);
		t_uCGnew = t_efloat_1d_thread("pair_exp6_rx:t_UCGnew",num_threads,nmax);
		t_f = t_f_array_thread("pair_exp6_rx:t_f",nthreads,nmax);
		t_uCG = t_efloat_1d_thread("pair_exp6_rx:t_uCG",nthreads,nmax);
		t_uCGnew = t_efloat_1d_thread("pair_exp6_rx:t_UCGnew",nthreads,nmax);
		}

		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairExp6rxZeroDupViews>(0,nmax),*this);
		@@ -1642,7 +1642,7 @@ void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxComputeNoAtomics<NEIG
		template<class DeviceType>
		KOKKOS_INLINE_FUNCTION
		void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxCollapseDupViews, const int &i) const {
		for (int n = 0; n < num_threads; n++) {
		for (int n = 0; n < nthreads; n++) {
		f(i,0) += t_f(n,i,0);
		f(i,1) += t_f(n,i,1);
		f(i,2) += t_f(n,i,2);
		@@ -1654,7 +1654,7 @@ void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxCollapseDupViews, con
		template<class DeviceType>
		KOKKOS_INLINE_FUNCTION
		void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxZeroDupViews, const int &i) const {
		for (int n = 0; n < num_threads; n++) {
		for (int n = 0; n < nthreads; n++) {
		t_f(n,i,0) = 0.0;
		t_f(n,i,1) = 0.0;
		t_f(n,i,2) = 0.0;
		@@ -2105,7 +2105,7 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeights(int id,double &epsilon1,doub
		void partition_range( const int begin, const int end, int &thread_begin, int &thread_end, const int chunkSize = 1)
		{
		int threadId = omp_get_thread_num();
		int nThreads = omp_get_num_threads();
		int nThreads = omp_get_nthreads();

		const int len = end - begin;
		const int nBlocks = (len + (chunkSize - 1)) / chunkSize;

src/KOKKOS/pair_exp6_rx_kokkos.h

+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,ntypes;
		int nthreads,ntypes;

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

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