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update for ROCm 5.4.3 and CUDA 12.0
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@akohlmey
akohlmey committed Feb 21, 2023
1 parent 095e00e commit 6c5c934
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Showing 2 changed files with 37 additions and 36 deletions.
37 changes: 19 additions & 18 deletions tools/singularity/ubuntu18.04_gpu.def
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Original file line number Diff line number Diff line change
Expand Up @@ -2,18 +2,17 @@ BootStrap: docker
From: ubuntu:18.04

%environment
export PATH=/usr/lib/ccache:/usr/local/cuda-11.7/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
export CUDADIR=/usr/local/cuda-11.7
export CUDA_PATH=/usr/local/cuda-11.7
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.7/lib64:/opt/rocm/lib:/opt/rocm-5.1.3/llvm/lib
export LIBRARY_PATH=/usr/local/cuda-11.7/lib64/stubs
export PATH=/usr/lib/ccache:/usr/local/cuda-12.0/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
export CUDADIR=/usr/local/cuda-12.0
export CUDA_PATH=/usr/local/cuda-12.0
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-12.0/lib64:/opt/rocm/lib:/opt/rocm-5.4.3/llvm/lib
export LIBRARY_PATH=/usr/local/cuda-12.0/lib64/stubs
%post
export DEBIAN_FRONTEND=noninteractive
apt-get update
apt-get upgrade --no-install-recommends -y

apt-get install -y --no-install-recommends curl wget libnuma-dev gnupg ca-certificates
apt-get install --no-install-recommends -y software-properties-common

###########################################################################
# Latest CMake
Expand All @@ -25,10 +24,10 @@ From: ubuntu:18.04
apt install -y cmake

###########################################################################
# ROCm 4.5
# ROCm 5.4.3
###########################################################################
wget https://repo.radeon.com/amdgpu-install/22.10.3/ubuntu/focal/amdgpu-install_22.10.3.50103-1_all.deb
apt-get install -y ./amdgpu-install_22.10.3.50103-1_all.deb
wget https://repo.radeon.com/amdgpu-install/5.4.3/ubuntu/focal/amdgpu-install_5.4.50403-1_all.deb
apt-get install -y ./amdgpu-install_5.4.50403-1_all.deb

apt-get update
apt-get install --no-install-recommends -y \
Expand All @@ -48,6 +47,7 @@ From: ubuntu:18.04
###########################################################################
# Common Software
###########################################################################
apt-get install --no-install-recommends -y software-properties-common
add-apt-repository ppa:openkim/latest -y
apt-get update
apt-get install --no-install-recommends -y \
Expand Down Expand Up @@ -120,13 +120,13 @@ From: ubuntu:18.04
# CUDA
###########################################################################

wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/cuda-ubuntu1804.pin
mv cuda-ubuntu1804.pin /etc/apt/preferences.d/cuda-repository-pin-600
apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/3bf863cc.pub
add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/ /"
wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/cuda-keyring_1.0-1_all.deb
dpkg -i cuda-keyring_1.0-1_all.deb
rm cuda-keyring_1.0-1_all.deb
apt-get update

export CUDA_PKG_VERSION=11.7
export CUDA_PKG_VERSION=12.0
export CUDA_DRV_VERSION=525

apt-get install -y --no-install-recommends \
cuda-libraries-${CUDA_PKG_VERSION} \
Expand All @@ -135,7 +135,8 @@ From: ubuntu:18.04
cuda-minimal-build-${CUDA_PKG_VERSION} \
cuda-compat-$CUDA_PKG_VERSION \
libcublas-${CUDA_PKG_VERSION} \
libcublas-dev-${CUDA_PKG_VERSION}
libcublas-dev-${CUDA_PKG_VERSION} \
libnvidia-compute-${CUDA_DRV_VERSION}

# add missing symlink
ln -s /usr/local/cuda-${CUDA_PKG_VERSION}/lib64/stubs/libcuda.so /usr/local/cuda-${CUDA_PKG_VERSION}/lib64/stubs/libcuda.so.1
Expand All @@ -144,8 +145,8 @@ From: ubuntu:18.04
# NVIDIA OpenCL
###########################################################################

mkdir -p /etc/OpenCL/vendors
echo "libnvidia-opencl.so.1" > /etc/OpenCL/vendors/nvidia.icd
test ! -d /etc/OpenCL/vendors && mkdir -p /etc/OpenCL/vendors && \
echo "libnvidia-opencl.so.1" > /etc/OpenCL/vendors/nvidia.icd


###########################################################################
Expand Down Expand Up @@ -182,7 +183,7 @@ From: ubuntu:18.04
tar -xzf plumed.tar.gz
cd plumed-${PLUMED_PKG_VERSION}
./configure --disable-doc --prefix=/usr
make
make -j 4
make install
cd ../../
rm -rvf plumed
Expand Down
36 changes: 18 additions & 18 deletions tools/singularity/ubuntu20.04_gpu.def
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Original file line number Diff line number Diff line change
Expand Up @@ -2,11 +2,11 @@ BootStrap: docker
From: ubuntu:20.04

%environment
export PATH=/usr/lib/ccache:/usr/local/cuda-11.7/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
export CUDADIR=/usr/local/cuda-11.7
export CUDA_PATH=/usr/local/cuda-11.7
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.7/lib64:/opt/rocm/lib:/opt/rocm-5.1.3/llvm/lib
export LIBRARY_PATH=/usr/local/cuda-11.7/lib64/stubs
export PATH=/usr/lib/ccache:/usr/local/cuda-12.0/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
export CUDADIR=/usr/local/cuda-12.0
export CUDA_PATH=/usr/local/cuda-12.0
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-12.0/lib64:/opt/rocm/lib:/opt/rocm-5.4.3/llvm/lib
export LIBRARY_PATH=/usr/local/cuda-12.0/lib64/stubs
%post
export DEBIAN_FRONTEND=noninteractive
apt-get update
Expand All @@ -15,10 +15,10 @@ From: ubuntu:20.04
apt-get install -y --no-install-recommends curl wget libnuma-dev gnupg ca-certificates

###########################################################################
# ROCm 5.1.3
# ROCm 5.4.3
###########################################################################
wget https://repo.radeon.com/amdgpu-install/22.10.3/ubuntu/focal/amdgpu-install_22.10.3.50103-1_all.deb
apt-get install -y ./amdgpu-install_22.10.3.50103-1_all.deb
wget https://repo.radeon.com/amdgpu-install/5.4.3/ubuntu/focal/amdgpu-install_5.4.50403-1_all.deb
apt-get install -y ./amdgpu-install_5.4.50403-1_all.deb

apt-get update
apt-get install --no-install-recommends -y \
Expand Down Expand Up @@ -107,13 +107,13 @@ From: ubuntu:20.04
# CUDA
###########################################################################

wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/cuda-ubuntu2004.pin
mv cuda-ubuntu2004.pin /etc/apt/preferences.d/cuda-repository-pin-600
apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/3bf863cc.pub
add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/ /"
wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/cuda-keyring_1.0-1_all.deb
dpkg -i cuda-keyring_1.0-1_all.deb
rm cuda-keyring_1.0-1_all.deb
apt-get update

export CUDA_PKG_VERSION=11.5
export CUDA_PKG_VERSION=12.0
export CUDA_DRV_VERSION=525

apt-get install -y --no-install-recommends \
cuda-libraries-${CUDA_PKG_VERSION} \
Expand All @@ -122,7 +122,8 @@ From: ubuntu:20.04
cuda-minimal-build-${CUDA_PKG_VERSION} \
cuda-compat-$CUDA_PKG_VERSION \
libcublas-${CUDA_PKG_VERSION} \
libcublas-dev-${CUDA_PKG_VERSION}
libcublas-dev-${CUDA_PKG_VERSION} \
libnvidia-compute-${CUDA_DRV_VERSION}

# add missing symlink
ln -s /usr/local/cuda-${CUDA_PKG_VERSION}/lib64/stubs/libcuda.so /usr/local/cuda-${CUDA_PKG_VERSION}/lib64/stubs/libcuda.so.1
Expand All @@ -131,9 +132,8 @@ From: ubuntu:20.04
# NVIDIA OpenCL
###########################################################################

mkdir -p /etc/OpenCL/vendors
echo "libnvidia-opencl.so.1" > /etc/OpenCL/vendors/nvidia.icd

test ! -d /etc/OpenCL/vendors && mkdir -p /etc/OpenCL/vendors && \
echo "libnvidia-opencl.so.1" > /etc/OpenCL/vendors/nvidia.icd

###########################################################################
# KIM-API
Expand Down Expand Up @@ -169,7 +169,7 @@ From: ubuntu:20.04
tar -xzf plumed.tar.gz
cd plumed-${PLUMED_PKG_VERSION}
./configure --disable-doc --prefix=/usr
make
make -j 4
make install
cd ../../
rm -rvf plumed
Expand Down

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