Merge pull request #1668 from stanmoore1/kk_hpe (07cda306) · Commits · 郑智淋 / lammps

doc/src/Run_options.txt

+2 −1

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		@@ -126,9 +126,10 @@ are intended for computational work like running LAMMPS. By default
		Ng = 1 and Ns is not set.

		Depending on which flavor of MPI you are running, LAMMPS will look for
		one of these 3 environment variables
		one of these 4 environment variables

		SLURM_LOCALID (various MPI variants compiled with SLURM support)
		MPT_LRANK (HPE MPI)
		MV2_COMM_WORLD_LOCAL_RANK (Mvapich)
		OMPI_COMM_WORLD_LOCAL_RANK (OpenMPI) :pre

+14 −0

Original line number	Diff line number	Diff line
		@@ -113,23 +113,37 @@ KokkosLMP::KokkosLMP(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)
		}
		iarg += 2;

		int set_flag = 0;
		char *str;
		if ((str = getenv("SLURM_LOCALID"))) {
		int local_rank = atoi(str);
		device = local_rank % ngpus;
		if (device >= skip_gpu) device++;
		set_flag = 1;
		}
		if ((str = getenv("MPT_LRANK"))) {
		int local_rank = atoi(str);
		device = local_rank % ngpus;
		if (device >= skip_gpu) device++;
		set_flag = 1;
		}
		if ((str = getenv("MV2_COMM_WORLD_LOCAL_RANK"))) {
		int local_rank = atoi(str);
		device = local_rank % ngpus;
		if (device >= skip_gpu) device++;
		set_flag = 1;
		}
		if ((str = getenv("OMPI_COMM_WORLD_LOCAL_RANK"))) {
		int local_rank = atoi(str);
		device = local_rank % ngpus;
		if (device >= skip_gpu) device++;
		set_flag = 1;
		}

		if (ngpus > 1 && !set_flag)
		error->all(FLERR,"Could not determine local MPI rank for multiple "
		"GPUs with Kokkos CUDA because MPI library not recognized");

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

+5 −0

Original line number	Diff line number	Diff line
		@@ -74,6 +74,11 @@ E: Invalid Kokkos command-line args

		Self-explanatory. See Section 2.7 of the manual for details.

		E: Could not determine local MPI rank for multiple GPUs with Kokkos CUDA
		because MPI library not recognized

		The local MPI rank was not found in one of four supported environment variables.

		E: GPUs are requested but Kokkos has not been compiled for CUDA

		Recompile Kokkos with CUDA support to use GPUs.