Update Ubuntu 18.04 GPU container and add Ubuntu 20.04
This commit is contained in:
Richard Berger
@ -2,11 +2,11 @@ BootStrap: docker
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From: ubuntu:18.04
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%environment
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export PATH=/usr/lib/ccache:/usr/local/cuda-10.2/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
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export CUDADIR=/usr/local/cuda-10.2
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export CUDA_PATH=/usr/local/cuda-10.2
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export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-10.2/lib64
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export LIBRARY_PATH=/usr/local/cuda-10.2/lib64/stubs
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export PATH=/usr/lib/ccache:/usr/local/cuda-11.0/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
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export CUDADIR=/usr/local/cuda-11.0
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export CUDA_PATH=/usr/local/cuda-11.0
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export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.0/lib64
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export LIBRARY_PATH=/usr/local/cuda-11.0/lib64/stubs
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%post
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export DEBIAN_FRONTEND=noninteractive
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apt-get update
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@ -28,6 +28,8 @@ From: ubuntu:18.04
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build-essential
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apt-get install --no-install-recommends -y software-properties-common
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add-apt-repository ppa:openkim/latest
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apt-get update
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apt-get install --no-install-recommends -y \
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bc \
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build-essential \
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@ -36,30 +38,29 @@ From: ubuntu:18.04
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cmake \
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cmake-curses-gui \
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curl \
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doxygen \
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enchant \
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g++ \
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gcc \
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gfortran \
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git \
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hdf5-tools \
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kmod \
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less \
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libblas-dev \
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libeigen3-dev \
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libenchant-dev \
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libfftw3-dev \
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libgsl-dev \
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libhdf5-serial-dev \
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libhwloc-dev \
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libjpeg-dev \
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liblapack-dev \
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libnetcdf-dev \
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libomp-dev \
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libopenblas-dev \
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libnuma-dev \
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libpng-dev \
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libproj-dev \
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libvtk6-dev \
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libyaml-dev \
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libzstd-dev \
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make \
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mpi-default-bin \
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mpi-default-dev \
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@ -81,7 +82,15 @@ From: ubuntu:18.04
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wget \
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xxd \
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valgrind \
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gdb
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gdb \
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zstd \
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libkim-api-dev \
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openkim-models
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###########################################################################
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# CUDA
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###########################################################################
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wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/cuda-ubuntu1804.pin
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mv cuda-ubuntu1804.pin /etc/apt/preferences.d/cuda-repository-pin-600
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@ -89,7 +98,7 @@ From: ubuntu:18.04
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add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/ /"
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apt-get update
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export CUDA_PKG_VERSION=10.2
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export CUDA_PKG_VERSION=11.0
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apt-get install -y --no-install-recommends \
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cuda-libraries-$CUDA_PKG_VERSION \
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@ -97,37 +106,90 @@ From: ubuntu:18.04
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cuda-libraries-dev-$CUDA_PKG_VERSION \
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cuda-minimal-build-$CUDA_PKG_VERSION \
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cuda-compat-$CUDA_PKG_VERSION \
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libcublas10 \
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libcublas-dev
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export PATH=$PATH:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
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git clone -b master-rocm-3.5 https://github.com/ROCmSoftwarePlatform/hipCUB.git
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mkdir hipCUB/build
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cd hipCUB/build
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CXX=hipcc cmake -D BUILD_TEST=off ..
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make -j4
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make package
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make install
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libcublas-11-0 \
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libcublas-dev-11-0
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echo "/usr/local/nvidia/lib" >> /etc/ld.so.conf.d/nvidia.conf
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echo "/usr/local/nvidia/lib64" >> /etc/ld.so.conf.d/nvidia.conf
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# clean cache
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rm -rf /var/lib/apt/lists/*
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# add missing symlink
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ln -s /usr/local/cuda-10.2 /usr/local/cuda
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ln -s /usr/local/cuda-10.2/lib64/stubs/libcuda.so /usr/local/cuda-10.2/lib64/stubs/libcuda.so.1
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ln -s /usr/local/cuda-11.0 /usr/local/cuda
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ln -s /usr/local/cuda-11.0/lib64/stubs/libcuda.so /usr/local/cuda-11.0/lib64/stubs/libcuda.so.1
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###########################################################################
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# ROCm hipCUB
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###########################################################################
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export PATH=$PATH:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
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git clone -b rocm-3.7.x https://github.com/ROCmSoftwarePlatform/hipCUB.git
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mkdir hipCUB/build
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cd hipCUB/build
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CXX=hipcc cmake -D BUILD_TEST=off ..
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make -j 8
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make package
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make install
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###########################################################################
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# KIM-API
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###########################################################################
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# workaround for installing files in /usr/share/doc inside of a container
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sed -i 's/path-exclude=\/usr\/share\/doc/#path-exclude=\/usr\/share\/doc/g' /etc/dpkg/dpkg.cfg.d/excludes
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apt-get install -y libkim-api-doc
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sed -i 's/#path-exclude=\/usr\/share\/doc/path-exclude=\/usr\/share\/doc/g' /etc/dpkg/dpkg.cfg.d/excludes
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# install KIM models
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KIM_API_EXAMPLES=/usr/share/doc/libkim-api-dev/examples
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gunzip $KIM_API_EXAMPLES/portable-models/LennardJones612_UniversalShifted__MO_959249795837_003/LennardJones612_UniversalShifted.params.gz
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gunzip $KIM_API_EXAMPLES/model-drivers/ex_model_driver_P_LJ/ex_model_driver_P_LJ.f90.gz
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kim-api-collections-management install system $KIM_API_EXAMPLES/model-drivers/LennardJones612__MD_414112407348_003
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kim-api-collections-management install system $KIM_API_EXAMPLES/model-drivers/ex_model_driver_P_LJ
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kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/LennardJones_Ar
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kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/ex_model_Ar_P_LJ
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kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/LennardJones612_UniversalShifted__MO_959249795837_003
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kim-api-collections-management install system $KIM_API_EXAMPLES/simulator-models/Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu
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###########################################################################
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# Plumed
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###########################################################################
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export PLUMED_PKG_VERSION=2.6.1
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mkdir plumed
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cd plumed
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curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${PLUMED_PKG_VERSION}/plumed-src-${PLUMED_PKG_VERSION}.tgz
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tar -xzf plumed.tar.gz
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cd plumed-${PLUMED_PKG_VERSION}
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./configure --disable-doc --prefix=/usr
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make -j 8
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make install
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cd ../../
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rm -rvf plumed
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###########################################################################
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# Customizations
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###########################################################################
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# set custom prompt indicating the container name
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CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
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cat >$CUSTOM_PROMPT_ENV <<EOF
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#!/bin/bash
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PS1="[ubuntu18/gpu:\u@\h] \W> "
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PS1="[ubuntu18.04/gpu:\u@\h] \W> "
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EOF
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chmod 755 $CUSTOM_PROMPT_ENV
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###########################################################################
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# Cleanup
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###########################################################################
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# clean cache
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rm -rf /var/lib/apt/lists/*
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%environment
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LC_ALL=C
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export LC_ALL
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200
tools/singularity/ubuntu20.04_gpu.def
Normal file
200
tools/singularity/ubuntu20.04_gpu.def
Normal file
@ -0,0 +1,200 @@
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BootStrap: docker
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From: ubuntu:20.04
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%environment
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export PATH=/usr/lib/ccache:/usr/local/cuda-11.0/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
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export CUDADIR=/usr/local/cuda-11.0
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export CUDA_PATH=/usr/local/cuda-11.0
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export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.0/lib64
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export LIBRARY_PATH=/usr/local/cuda-11.0/lib64/stubs
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%post
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export DEBIAN_FRONTEND=noninteractive
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apt-get update
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apt-get upgrade --no-install-recommends -y
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apt-get install -y --no-install-recommends curl libnuma-dev gnupg
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curl -sL http://repo.radeon.com/rocm/apt/debian/rocm.gpg.key | apt-key add -
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# AMD is using xenial folder also for focal
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printf "deb [arch=amd64] http://repo.radeon.com/rocm/apt/debian/ xenial main" > /etc/apt/sources.list.d/rocm.list
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apt-get update
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apt-get install --no-install-recommends -y \
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kmod \
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file \
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sudo \
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libelf1 \
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rocm-dev \
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rocm-libs \
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build-essential
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apt-get install --no-install-recommends -y software-properties-common
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add-apt-repository ppa:openkim/latest
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apt-get update
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apt-get install --no-install-recommends -y \
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bc \
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build-essential \
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ccache \
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clang \
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cmake \
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cmake-curses-gui \
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curl \
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g++ \
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gcc \
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gfortran \
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git \
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hdf5-tools \
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less \
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libblas-dev \
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libeigen3-dev \
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libfftw3-dev \
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libgsl-dev \
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libhdf5-serial-dev \
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libhwloc-dev \
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libjpeg-dev \
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liblapack-dev \
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libnetcdf-dev \
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libomp-dev \
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libopenblas-dev \
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libnuma-dev \
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libpng-dev \
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libproj-dev \
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libvtk6-dev \
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libyaml-dev \
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libzstd-dev \
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make \
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mpi-default-bin \
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mpi-default-dev \
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ninja-build \
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python3-dev \
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python3-pip \
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python3-pkg-resources \
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python3-setuptools \
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python3-virtualenv \
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rsync \
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ssh \
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vim-nox \
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virtualenv \
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voro++-dev \
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wget \
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xxd \
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valgrind \
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gdb \
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zstd \
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libkim-api-dev \
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openkim-models
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###########################################################################
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# CUDA
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###########################################################################
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wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/cuda-ubuntu2004.pin
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mv cuda-ubuntu2004.pin /etc/apt/preferences.d/cuda-repository-pin-600
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apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/7fa2af80.pub
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add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/ /"
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apt-get update
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export CUDA_PKG_VERSION=11.0
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apt-get install -y --no-install-recommends \
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cuda-libraries-$CUDA_PKG_VERSION \
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cuda-command-line-tools-$CUDA_PKG_VERSION \
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cuda-libraries-dev-$CUDA_PKG_VERSION \
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cuda-minimal-build-$CUDA_PKG_VERSION \
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cuda-compat-$CUDA_PKG_VERSION \
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libcublas-11-0 \
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libcublas-dev-11-0
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echo "/usr/local/nvidia/lib" >> /etc/ld.so.conf.d/nvidia.conf
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echo "/usr/local/nvidia/lib64" >> /etc/ld.so.conf.d/nvidia.conf
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# add missing symlink
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ln -s /usr/local/cuda-11.0 /usr/local/cuda
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ln -s /usr/local/cuda-11.0/lib64/stubs/libcuda.so /usr/local/cuda-11.0/lib64/stubs/libcuda.so.1
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###########################################################################
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# ROCm hipCUB
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###########################################################################
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export PATH=$PATH:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
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git clone -b rocm-3.7.x https://github.com/ROCmSoftwarePlatform/hipCUB.git
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mkdir hipCUB/build
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cd hipCUB/build
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CXX=hipcc cmake -D BUILD_TEST=off ..
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make -j 8
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make package
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make install
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###########################################################################
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# KIM-API
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###########################################################################
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# workaround for installing files in /usr/share/doc inside of a container
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sed -i 's/path-exclude=\/usr\/share\/doc/#path-exclude=\/usr\/share\/doc/g' /etc/dpkg/dpkg.cfg.d/excludes
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apt-get install -y libkim-api-doc
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sed -i 's/#path-exclude=\/usr\/share\/doc/path-exclude=\/usr\/share\/doc/g' /etc/dpkg/dpkg.cfg.d/excludes
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# install KIM models
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KIM_API_EXAMPLES=/usr/share/doc/libkim-api-dev/examples
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gunzip $KIM_API_EXAMPLES/portable-models/LennardJones612_UniversalShifted__MO_959249795837_003/LennardJones612_UniversalShifted.params.gz
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gunzip $KIM_API_EXAMPLES/model-drivers/ex_model_driver_P_LJ/ex_model_driver_P_LJ.f90.gz
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kim-api-collections-management install system $KIM_API_EXAMPLES/model-drivers/LennardJones612__MD_414112407348_003
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kim-api-collections-management install system $KIM_API_EXAMPLES/model-drivers/ex_model_driver_P_LJ
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kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/LennardJones_Ar
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kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/ex_model_Ar_P_LJ
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kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/LennardJones612_UniversalShifted__MO_959249795837_003
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kim-api-collections-management install system $KIM_API_EXAMPLES/simulator-models/Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu
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###########################################################################
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# Plumed
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###########################################################################
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export PLUMED_PKG_VERSION=2.6.1
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mkdir plumed
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cd plumed
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curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${PLUMED_PKG_VERSION}/plumed-src-${PLUMED_PKG_VERSION}.tgz
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tar -xzf plumed.tar.gz
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cd plumed-${PLUMED_PKG_VERSION}
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./configure --disable-doc --prefix=/usr
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make
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make install
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cd ../../
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rm -rvf plumed
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###########################################################################
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# Customizations
|
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###########################################################################
|
||||
|
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# set custom prompt indicating the container name
|
||||
CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
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cat >$CUSTOM_PROMPT_ENV <<EOF
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#!/bin/bash
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PS1="[ubuntu20.04/gpu:\u@\h] \W> "
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EOF
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chmod 755 $CUSTOM_PROMPT_ENV
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###########################################################################
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# Cleanup
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###########################################################################
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# clean cache
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||||
rm -rf /var/lib/apt/lists/*
|
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|
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%environment
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LC_ALL=C
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export LC_ALL
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# tell OpenMPI to not try using Infiniband
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OMPI_MCA_btl="^openib"
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# do not warn about unused components as this messes up testing
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OMPI_MCA_btl_base_warn_component_unused="0"
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export OMPI_MCA_btl OMPI_MCA_btl_base_warn_component_unused
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%labels
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Author rbberger, akohlmey
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Reference in New Issue
Block a user