Merge pull request #2167 from Vsevak/master (66271448) · Commits · 郑智淋 / lammps

cmake/Modules/Packages/GPU.cmake

+11 −4

Original line number	Diff line number	Diff line
		@@ -268,10 +268,17 @@ elseif(GPU_API STREQUAL "HIP")
		if(HIP_PLATFORM STREQUAL "hcc")
		configure_file(${CU_FILE} ${CU_CPP_FILE} COPYONLY)

		if(HIP_COMPILER STREQUAL "clang")
		add_custom_command(OUTPUT ${CUBIN_FILE}
		VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --genco --offload-arch=${HIP_ARCH} -O3 -ffast-math -DUSE_HIP -D_${GPU_PREC_SETTING} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_CPP_FILE}
		DEPENDS ${CU_CPP_FILE}
		COMMENT "Generating ${CU_NAME}.cubin")
		else()
		add_custom_command(OUTPUT ${CUBIN_FILE}
		VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --genco -t="${HIP_ARCH}" -f=\"-O3 -ffast-math -DUSE_HIP -D_${GPU_PREC_SETTING} -I${LAMMPS_LIB_SOURCE_DIR}/gpu\" -o ${CUBIN_FILE} ${CU_CPP_FILE}
		DEPENDS ${CU_CPP_FILE}
		COMMENT "Generating ${CU_NAME}.cubin")
		endif()
		elseif(HIP_PLATFORM STREQUAL "nvcc")
		add_custom_command(OUTPUT ${CUBIN_FILE}
		VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --fatbin --use_fast_math -DUSE_HIP -D_${GPU_PREC_SETTING} ${HIP_CUDA_GENCODE} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_FILE}

doc/src/Speed_gpu.rst

+1 −1

Original line number	Diff line number	Diff line
		@@ -88,7 +88,7 @@ GPUs/node to 1.

		Using the "-pk" switch explicitly allows for setting of the number of
		GPUs/node to use and additional options. Its syntax is the same as
		same as the "package gpu" command. See the :doc:`package <package>`
		the "package gpu" command. See the :doc:`package <package>`
		command doc page for details, including the default values used for
		all its options if it is not specified.

lib/gpu/Makefile.hip

+11 −5

Original line number	Diff line number	Diff line
		@@ -33,10 +33,10 @@ HIP_HOST_OPTS += -DMPI_GERYON -DUCL_NO_EXIT
		# this settings should match LAMMPS Makefile
		MPI_COMP_OPTS = $(shell mpicxx --showme:compile)
		MPI_LINK_OPTS = $(shell mpicxx --showme:link)
		#MPI_COMP_OPTS += -I/usr/include/mpi -DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1

		HIP_PATH ?= $(wildcard /opt/rocm/hip)
		HIP_PLATFORM=$(shell $(HIP_PATH)/bin/hipconfig --compiler)
		HIP_PLATFORM=$(shell $(HIP_PATH)/bin/hipconfig --platform)
		HIP_COMPILER=$(shell $(HIP_PATH)/bin/hipconfig --compiler)

		ifeq (hcc,$(HIP_PLATFORM))
		HIP_OPTS += -ffast-math
		@@ -48,8 +48,6 @@ else ifeq (nvcc,$(HIP_PLATFORM))
		-gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] -gencode arch=compute_53,code=[sm_53,compute_53]\
		-gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] -gencode arch=compute_62,code=[sm_62,compute_62]\
		-gencode arch=compute_70,code=[sm_70,compute_70] -gencode arch=compute_72,code=[sm_72,compute_72] -gencode arch=compute_75,code=[sm_75,compute_75]
		else
		$(error Specify HIP platform using 'export HIP_PLATFORM=(hcc,nvcc)')
		endif

		BIN_DIR = .
		@@ -66,7 +64,15 @@ BSH = /bin/sh
		HIP_OPTS += -DUSE_HIP $(HIP_PRECISION)
		HIP_GPU_OPTS += $(HIP_OPTS) -I./

		ifeq (hcc,$(HIP_PLATFORM))
		ifeq (clang,$(HIP_COMPILER))
		HIP_HOST_OPTS += -fPIC
		HIP_GPU_CC = $(HIP_PATH)/bin/hipcc --genco
		HIP_GPU_OPTS_S = --offload-arch=$(HIP_ARCH)
		HIP_GPU_OPTS_E =
		HIP_KERNEL_SUFFIX = .cpp
		HIP_LIBS_TARGET = export HCC_AMDGPU_TARGET := $(HIP_ARCH)
		export HCC_AMDGPU_TARGET := $(HIP_ARCH)
		else ifeq (hcc,$(HIP_COMPILER))
		HIP_HOST_OPTS += -fPIC
		HIP_GPU_CC = $(HIP_PATH)/bin/hipcc --genco
		HIP_GPU_OPTS_S = -t="$(HIP_ARCH)" -f=\"

lib/gpu/lal_lj_tip4p_long.cpp

+9 −9

Original line number	Diff line number	Diff line
		@@ -250,22 +250,22 @@ void LJTIP4PLongT::copy_relations_data(int n, tagint tag, int map_array,
		if (ago == 0) {
		hneight.zero();


		{
		UCL_H_Vec<tagint> host_tag_write(nall,*(this->ucl_device),UCL_WRITE_ONLY);
		UCL_H_Vec<tagint> host_tag_write;
		host_tag_write.view(tag, nall, *(this->ucl_device));
		this->tag.resize_ib(nall);
		for(int i=0; i<nall; ++i) host_tag_write[i] = tag[i];
		ucl_copy(this->tag, host_tag_write, nall, false);
		ucl_copy(this->tag, host_tag_write, false);
		}

		UCL_H_Vec<int> host_write(max_same,*(this->ucl_device),UCL_WRITE_ONLY);
		UCL_H_Vec<int> host_write;
		host_write.view(sametag, max_same, *(this->ucl_device));
		this->atom_sametag.resize_ib(max_same);
		for(int i=0; i<max_same; ++i) host_write[i] = sametag[i];
		ucl_copy(this->atom_sametag, host_write, max_same, false);
		ucl_copy(this->atom_sametag, host_write, false);

		host_write.resize_ib(map_size);
		this->map_array.resize_ib(map_size);
		for(int i=0; i<map_size; ++i) host_write[i] = map_array[i];
		ucl_copy(this->map_array, host_write, map_size, false);
		host_write.view(map_array, map_size, *(this->ucl_device));
		ucl_copy(this->map_array, host_write, false);
		}
		}

tools/singularity/ubuntu18.04_amd_rocm.def

+21 −4

Original line number	Diff line number	Diff line
		BootStrap: docker
		From: rocm/dev-ubuntu-18.04
		From: ubuntu:18.04

		%environment
		export PATH=$PATH:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
		@@ -8,7 +8,24 @@ From: rocm/dev-ubuntu-18.04
		export DEBIAN_FRONTEND=noninteractive
		apt-get update
		apt-get upgrade --no-install-recommends -y

		apt-get install -y --no-install-recommends curl libnuma-dev gnupg

		curl -sL http://repo.radeon.com/rocm/apt/debian/rocm.gpg.key \| apt-key add -
		printf "deb [arch=amd64] http://repo.radeon.com/rocm/apt/debian/ xenial main" > /etc/apt/sources.list.d/rocm.list

		apt-get update
		apt-get install --no-install-recommends -y \
		kmod \
		file \
		sudo \
		libelf1 \
		rocm-dev \
		rocm-libs \
		build-essential

		apt-get install --no-install-recommends -y software-properties-common

		apt-get install --no-install-recommends -y \
		bc \
		build-essential \
		@@ -54,7 +71,6 @@ From: rocm/dev-ubuntu-18.04
		python3-pkg-resources \
		python3-setuptools \
		python3-virtualenv \
		rocm-libs \
		rsync \
		ssh \
		vim-nox \
		@@ -65,11 +81,12 @@ From: rocm/dev-ubuntu-18.04
		valgrind \
		gdb


		export PATH=$PATH:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
		git clone -b master-rocm-3.3 https://github.com/ROCmSoftwarePlatform/hipCUB.git
		git clone -b master-rocm-3.5 https://github.com/ROCmSoftwarePlatform/hipCUB.git
		mkdir hipCUB/build
		cd hipCUB/build
		CXX=hcc cmake -D BUILD_TEST=off ..
		CXX=hipcc cmake -D BUILD_TEST=off ..
		make -j4
		make package
		make install

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