Update other GPU containers (41a1c96e) · Commits · 郑智淋 / lammps

tools/singularity/ubuntu18.04_amd_rocm.def

+67 −9

Original line number	Original line	Diff line number	Diff line
	@@ -2,7 +2,7 @@ BootStrap: docker
	From: ubuntu:18.04		From: ubuntu:18.04

	%environment		%environment
	export PATH=$PATH:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64		export PATH=/usr/lib/ccache:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64

	%post		%post
	export DEBIAN_FRONTEND=noninteractive		export DEBIAN_FRONTEND=noninteractive
	@@ -25,7 +25,8 @@ From: ubuntu:18.04
	build-essential		build-essential

	apt-get install --no-install-recommends -y software-properties-common		apt-get install --no-install-recommends -y software-properties-common
			add-apt-repository ppa:openkim/latest
			apt-get update
	apt-get install --no-install-recommends -y \		apt-get install --no-install-recommends -y \
	bc \		bc \
	build-essential \		build-essential \
	@@ -41,7 +42,6 @@ From: ubuntu:18.04
	gfortran \		gfortran \
	git \		git \
	hdf5-tools \		hdf5-tools \
	kmod \
	less \		less \
	libblas-dev \		libblas-dev \
	libeigen3-dev \		libeigen3-dev \
	@@ -52,12 +52,15 @@ From: ubuntu:18.04
	libhwloc-dev \		libhwloc-dev \
	libjpeg-dev \		libjpeg-dev \
	liblapack-dev \		liblapack-dev \
			libnetcdf-dev \
	libomp-dev \		libomp-dev \
	libopenblas-dev \		libopenblas-dev \
	libnuma-dev \		libnuma-dev \
	libpng-dev \		libpng-dev \
	libproj-dev \		libproj-dev \
	libvtk6-dev \		libvtk6-dev \
			libyaml-dev \
			libzstd-dev \
	make \		make \
	mpi-default-bin \		mpi-default-bin \
	mpi-default-dev \		mpi-default-dev \
	@@ -79,30 +82,85 @@ From: ubuntu:18.04
	wget \		wget \
	xxd \		xxd \
	valgrind \		valgrind \
	gdb		gdb \
			zstd \
			libkim-api-dev \
			openkim-models


			###########################################################################
			# ROCm hipCUB
			###########################################################################

	export PATH=$PATH:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64		export PATH=$PATH:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
	git clone -b master-rocm-3.5 https://github.com/ROCmSoftwarePlatform/hipCUB.git		git clone -b rocm-3.7.x https://github.com/ROCmSoftwarePlatform/hipCUB.git
	mkdir hipCUB/build		mkdir hipCUB/build
	cd hipCUB/build		cd hipCUB/build
	CXX=hipcc cmake -D BUILD_TEST=off ..		CXX=hipcc cmake -D BUILD_TEST=off ..
	make -j4		make
	make package		make package
	make install		make install

	# clean cache
	rm -rf /var/lib/apt/lists/*		###########################################################################
			# KIM-API
			###########################################################################

			# workaround for installing files in /usr/share/doc inside of a container
			sed -i 's/path-exclude=\/usr\/share\/doc/#path-exclude=\/usr\/share\/doc/g' /etc/dpkg/dpkg.cfg.d/excludes
			apt-get install -y libkim-api-doc
			sed -i 's/#path-exclude=\/usr\/share\/doc/path-exclude=\/usr\/share\/doc/g' /etc/dpkg/dpkg.cfg.d/excludes

			# install KIM models
			KIM_API_EXAMPLES=/usr/share/doc/libkim-api-dev/examples
			gunzip $KIM_API_EXAMPLES/portable-models/LennardJones612_UniversalShifted__MO_959249795837_003/LennardJones612_UniversalShifted.params.gz
			gunzip $KIM_API_EXAMPLES/model-drivers/ex_model_driver_P_LJ/ex_model_driver_P_LJ.f90.gz

			kim-api-collections-management install system $KIM_API_EXAMPLES/model-drivers/LennardJones612__MD_414112407348_003
			kim-api-collections-management install system $KIM_API_EXAMPLES/model-drivers/ex_model_driver_P_LJ
			kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/LennardJones_Ar
			kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/ex_model_Ar_P_LJ
			kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/LennardJones612_UniversalShifted__MO_959249795837_003
			kim-api-collections-management install system $KIM_API_EXAMPLES/simulator-models/Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu


			###########################################################################
			# Plumed
			###########################################################################

			export PLUMED_PKG_VERSION=2.6.1

			mkdir plumed
			cd plumed
			curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${PLUMED_PKG_VERSION}/plumed-src-${PLUMED_PKG_VERSION}.tgz
			tar -xzf plumed.tar.gz
			cd plumed-${PLUMED_PKG_VERSION}
			./configure --disable-doc --prefix=/usr
			make -j 8
			make install
			cd ../../
			rm -rvf plumed


			###########################################################################
			# Customizations
			###########################################################################

	# set custom prompt indicating the container name		# set custom prompt indicating the container name
	CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh		CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
	cat >$CUSTOM_PROMPT_ENV <<EOF		cat >$CUSTOM_PROMPT_ENV <<EOF
	#!/bin/bash		#!/bin/bash
	PS1="[ubuntu18/rocm:\u@\h] \W> "		PS1="[ubuntu18.04/rocm:\u@\h] \W> "
	EOF		EOF
	chmod 755 $CUSTOM_PROMPT_ENV		chmod 755 $CUSTOM_PROMPT_ENV


			###########################################################################
			# Cleanup
			###########################################################################
			# clean cache
			rm -rf /var/lib/apt/lists/*

	%environment		%environment
	LC_ALL=C		LC_ALL=C
	export LC_ALL		export LC_ALL

tools/singularity/ubuntu18.04_gpu.def

+4 −1

Original line number	Original line	Diff line number	Diff line
	@@ -38,6 +38,8 @@ From: ubuntu:18.04
	cmake \		cmake \
	cmake-curses-gui \		cmake-curses-gui \
	curl \		curl \
			doxygen \
			enchant \
	g++ \		g++ \
	gcc \		gcc \
	gfortran \		gfortran \
	@@ -46,6 +48,7 @@ From: ubuntu:18.04
	less \		less \
	libblas-dev \		libblas-dev \
	libeigen3-dev \		libeigen3-dev \
			libenchant-dev \
	libfftw3-dev \		libfftw3-dev \
	libgsl-dev \		libgsl-dev \
	libhdf5-serial-dev \		libhdf5-serial-dev \
	@@ -165,7 +168,7 @@ From: ubuntu:18.04
	tar -xzf plumed.tar.gz		tar -xzf plumed.tar.gz
	cd plumed-${PLUMED_PKG_VERSION}		cd plumed-${PLUMED_PKG_VERSION}
	./configure --disable-doc --prefix=/usr		./configure --disable-doc --prefix=/usr
	make -j 8		make
	make install		make install
	cd ../../		cd ../../
	rm -rvf plumed		rm -rvf plumed

tools/singularity/ubuntu18.04_nvidia.def

+2 −2

Original line number	Original line	Diff line number	Diff line
	BootStrap: docker		BootStrap: docker
	From: nvidia/cuda:10.2-devel-ubuntu18.04		From: nvidia/cuda:11.0-devel-ubuntu18.04

	%post		%post
	export DEBIAN_FRONTEND=noninteractive		export DEBIAN_FRONTEND=noninteractive
	@@ -73,7 +73,7 @@ From: nvidia/cuda:10.2-devel-ubuntu18.04
	CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh		CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
	cat >$CUSTOM_PROMPT_ENV <<EOF		cat >$CUSTOM_PROMPT_ENV <<EOF
	#!/bin/bash		#!/bin/bash
	PS1="[ubuntu18/nvidia:\u@\h] \W> "		PS1="[ubuntu18.04/nvidia:\u@\h] \W> "
	EOF		EOF
	chmod 755 $CUSTOM_PROMPT_ENV		chmod 755 $CUSTOM_PROMPT_ENV

tools/singularity/ubuntu20.04_amd_rocm.def

0 → 100644

+170 −0

Original line number	Original line	Diff line number	Diff line
			BootStrap: docker
			From: ubuntu:20.04

			%environment
			export PATH=/usr/lib/ccache:/usr/local/cuda-11.0/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
			%post
			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 -
			# AMD is using xenial folder also for focal
			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
			add-apt-repository ppa:openkim/latest
			apt-get update
			apt-get install --no-install-recommends -y \
			bc \
			build-essential \
			ccache \
			clang \
			cmake \
			cmake-curses-gui \
			curl \
			doxygen \
			enchant \
			g++ \
			gcc \
			gfortran \
			git \
			hdf5-tools \
			less \
			libblas-dev \
			libeigen3-dev \
			libenchant-dev \
			libfftw3-dev \
			libgsl-dev \
			libhdf5-serial-dev \
			libhwloc-dev \
			libjpeg-dev \
			liblapack-dev \
			libnetcdf-dev \
			libomp-dev \
			libopenblas-dev \
			libnuma-dev \
			libpng-dev \
			libproj-dev \
			libvtk6-dev \
			libyaml-dev \
			libzstd-dev \
			make \
			mpi-default-bin \
			mpi-default-dev \
			ninja-build \
			python3-dev \
			python3-pip \
			python3-pkg-resources \
			python3-setuptools \
			python3-virtualenv \
			rsync \
			ssh \
			vim-nox \
			virtualenv \
			voro++-dev \
			wget \
			xxd \
			valgrind \
			gdb \
			zstd \
			libkim-api-dev \
			openkim-models


			###########################################################################
			# ROCm hipCUB
			###########################################################################

			export PATH=$PATH:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
			git clone -b rocm-3.7.x https://github.com/ROCmSoftwarePlatform/hipCUB.git
			mkdir hipCUB/build
			cd hipCUB/build
			CXX=hipcc cmake -D BUILD_TEST=off ..
			make
			make package
			make install


			###########################################################################
			# KIM-API
			###########################################################################

			# workaround for installing files in /usr/share/doc inside of a container
			sed -i 's/path-exclude=\/usr\/share\/doc/#path-exclude=\/usr\/share\/doc/g' /etc/dpkg/dpkg.cfg.d/excludes
			apt-get install -y libkim-api-doc
			sed -i 's/#path-exclude=\/usr\/share\/doc/path-exclude=\/usr\/share\/doc/g' /etc/dpkg/dpkg.cfg.d/excludes

			# install KIM models
			KIM_API_EXAMPLES=/usr/share/doc/libkim-api-dev/examples
			gunzip $KIM_API_EXAMPLES/portable-models/LennardJones612_UniversalShifted__MO_959249795837_003/LennardJones612_UniversalShifted.params.gz
			gunzip $KIM_API_EXAMPLES/model-drivers/ex_model_driver_P_LJ/ex_model_driver_P_LJ.f90.gz

			kim-api-collections-management install system $KIM_API_EXAMPLES/model-drivers/LennardJones612__MD_414112407348_003
			kim-api-collections-management install system $KIM_API_EXAMPLES/model-drivers/ex_model_driver_P_LJ
			kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/LennardJones_Ar
			kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/ex_model_Ar_P_LJ
			kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/LennardJones612_UniversalShifted__MO_959249795837_003
			kim-api-collections-management install system $KIM_API_EXAMPLES/simulator-models/Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu


			###########################################################################
			# Plumed
			###########################################################################

			export PLUMED_PKG_VERSION=2.6.1

			mkdir plumed
			cd plumed
			curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${PLUMED_PKG_VERSION}/plumed-src-${PLUMED_PKG_VERSION}.tgz
			tar -xzf plumed.tar.gz
			cd plumed-${PLUMED_PKG_VERSION}
			./configure --disable-doc --prefix=/usr
			make
			make install
			cd ../../
			rm -rvf plumed


			###########################################################################
			# Customizations
			###########################################################################

			# set custom prompt indicating the container name
			CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
			cat >$CUSTOM_PROMPT_ENV <<EOF
			#!/bin/bash
			PS1="[ubuntu20.04/rocm:\u@\h] \W> "
			EOF
			chmod 755 $CUSTOM_PROMPT_ENV


			###########################################################################
			# Cleanup
			###########################################################################
			# clean cache
			rm -rf /var/lib/apt/lists/*

			%environment
			LC_ALL=C
			export LC_ALL
			# tell OpenMPI to not try using Infiniband
			OMPI_MCA_btl="^openib"
			# do not warn about unused components as this messes up testing
			OMPI_MCA_btl_base_warn_component_unused="0"
			export OMPI_MCA_btl OMPI_MCA_btl_base_warn_component_unused

			%labels
			Author rbberger, akohlmey

tools/singularity/ubuntu20.04_gpu.def

+4 −1

Original line number	Original line	Diff line number	Diff line
	@@ -39,6 +39,8 @@ From: ubuntu:20.04
	cmake \		cmake \
	cmake-curses-gui \		cmake-curses-gui \
	curl \		curl \
			doxygen \
			enchant \
	g++ \		g++ \
	gcc \		gcc \
	gfortran \		gfortran \
	@@ -47,6 +49,7 @@ From: ubuntu:20.04
	less \		less \
	libblas-dev \		libblas-dev \
	libeigen3-dev \		libeigen3-dev \
			libenchant-dev \
	libfftw3-dev \		libfftw3-dev \
	libgsl-dev \		libgsl-dev \
	libhdf5-serial-dev \		libhdf5-serial-dev \
	@@ -123,7 +126,7 @@ From: ubuntu:20.04
	mkdir hipCUB/build		mkdir hipCUB/build
	cd hipCUB/build		cd hipCUB/build
	CXX=hipcc cmake -D BUILD_TEST=off ..		CXX=hipcc cmake -D BUILD_TEST=off ..
	make -j 8		make
	make package		make package
	make install		make install

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