Merge pull request #1803 from stanmoore1/kk_mpi (5e4e6b28) · Commits · 郑智淋 / lammps

doc/src/package.rst

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Original line number	Diff line number	Diff line
		@@ -547,10 +547,10 @@ the cuda/aware keyword is automatically set to off by default. When
		the cuda/aware keyword is set to off while any of the comm
		keywords are set to device\ , the value for these comm keywords will
		be automatically changed to host\ . This setting has no effect if not
		running on GPUs. CUDA-aware MPI is available for OpenMPI 1.8 (or later
		versions), Mvapich2 1.9 (or later) when the "MV2\_USE\_CUDA" environment
		variable is set to "1", CrayMPI, and IBM Spectrum MPI when the "-gpu"
		flag is used.
		running on GPUs or if using only one MPI rank. CUDA-aware MPI is available
		for OpenMPI 1.8 (or later versions), Mvapich2 1.9 (or later) when the
		"MV2\_USE\_CUDA" environment variable is set to "1", CrayMPI, and IBM
		Spectrum MPI when the "-gpu" flag is used.


		----------

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Original line number	Diff line number	Diff line
		@@ -220,7 +220,7 @@ KokkosLMP::KokkosLMP(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)

		int nmpi = 0;
		MPI_Comm_size(world,&nmpi);
		if (nmpi > 0) {
		if (nmpi > 1) {

		#if defined(MPI_VERSION) && (MPI_VERSION > 2)
		// Check for IBM Spectrum MPI
		@@ -397,9 +397,14 @@ void KokkosLMP::accelerator(int narg, char **arg)
		} else error->all(FLERR,"Illegal package kokkos command");
		}

		#ifdef KOKKOS_ENABLE_CUDA

		int nmpi = 0;
		MPI_Comm_size(world,&nmpi);

		// if "cuda/aware off" and "comm device", change to "comm host"

		if (!cuda_aware_flag) {
		if (!cuda_aware_flag && nmpi > 1) {
		if (exchange_comm_classic == 0 && exchange_comm_on_host == 0) {
		exchange_comm_on_host = 1;
		exchange_comm_changed = 1;
		@@ -431,6 +436,8 @@ void KokkosLMP::accelerator(int narg, char **arg)
		}
		}

		#endif

		// set newton flags
		// set neighbor binsize, same as neigh_modify command