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Update GPU and NVIDIA container definitions

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This commit is contained in:
Richard Berger
2021-12-01 13:48:54 -05:00
parent e75312ddf6
commit 195455faa8
4 changed files with 58 additions and 55 deletions
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57
tools/singularity/ubuntu18.04_gpu.def
View File

@ -2,20 +2,33 @@ BootStrap: docker
From: ubuntu:18.04 From: ubuntu:18.04
%environment %environment
export PATH=/usr/lib/ccache:/usr/local/cuda-11.4/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64 export PATH=/usr/lib/ccache:/usr/local/cuda-11.5/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
export CUDADIR=/usr/local/cuda-11.4 export CUDADIR=/usr/local/cuda-11.5
export CUDA_PATH=/usr/local/cuda-11.4 export CUDA_PATH=/usr/local/cuda-11.5
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.4/lib64:/opt/rocm/lib:/opt/rocm-4.3.0/llvm/lib export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.5/lib64:/opt/rocm/lib:/opt/rocm-4.5.0/llvm/lib
export LIBRARY_PATH=/usr/local/cuda-11.4/lib64/stubs export LIBRARY_PATH=/usr/local/cuda-11.5/lib64/stubs
%post %post
export DEBIAN_FRONTEND=noninteractive export DEBIAN_FRONTEND=noninteractive
apt-get update apt-get update
apt-get upgrade --no-install-recommends -y apt-get upgrade --no-install-recommends -y
apt-get install -y --no-install-recommends curl libnuma-dev gnupg apt-get install -y --no-install-recommends curl wget libnuma-dev gnupg ca-certificates
apt-get install --no-install-recommends -y software-properties-common
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 # Latest CMake
###########################################################################
wget -O - https://apt.kitware.com/keys/kitware-archive-latest.asc 2>/dev/null | gpg --dearmor - | tee /etc/apt/trusted.gpg.d/kitware.gpg >/dev/null
apt-add-repository 'deb https://apt.kitware.com/ubuntu/ bionic main'
apt update
apt install -y cmake
###########################################################################
# ROCm 4.5
###########################################################################
wget https://repo.radeon.com/amdgpu-install/21.40/ubuntu/focal/amdgpu-install-21.40.40500-1_all.deb
apt-get install -y ./amdgpu-install-21.40.40500-1_all.deb
apt-get update apt-get update
apt-get install --no-install-recommends -y \ apt-get install --no-install-recommends -y \
@ -23,11 +36,18 @@ From: ubuntu:18.04
file \ file \
sudo \ sudo \
libelf1 \ libelf1 \
rocm-dev \
rocm-libs \
build-essential build-essential
apt-get install --no-install-recommends -y software-properties-common amdgpu-install --usecase=rocm --no-dkms -y
###########################################################################
# ROCm hipCUB
###########################################################################
apt-get install -y hipcub-dev
###########################################################################
# Common Software
###########################################################################
add-apt-repository ppa:openkim/latest add-apt-repository ppa:openkim/latest
apt-get update apt-get update
apt-get install --no-install-recommends -y \ apt-get install --no-install-recommends -y \
@ -104,7 +124,7 @@ From: ubuntu:18.04
add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/ /" add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/ /"
apt-get update apt-get update
export CUDA_PKG_VERSION=11.4 export CUDA_PKG_VERSION=11.5
apt-get install -y --no-install-recommends \ apt-get install -y --no-install-recommends \
cuda-libraries-${CUDA_PKG_VERSION} \ cuda-libraries-${CUDA_PKG_VERSION} \
@ -125,19 +145,6 @@ From: ubuntu:18.04
mkdir -p /etc/OpenCL/vendors mkdir -p /etc/OpenCL/vendors
echo "libnvidia-opencl.so.1" > /etc/OpenCL/vendors/nvidia.icd echo "libnvidia-opencl.so.1" > /etc/OpenCL/vendors/nvidia.icd
###########################################################################
# ROCm hipCUB
###########################################################################
export PATH=$PATH:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
git clone -b release/rocm-rel-4.3 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 # KIM-API

2
tools/singularity/ubuntu18.04_nvidia.def
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@ -1,5 +1,5 @@
BootStrap: docker BootStrap: docker
From: nvidia/cuda:11.4.1-devel-ubuntu18.04 From: nvidia/cuda:11.4.2-devel-ubuntu18.04
%post %post
export DEBIAN_FRONTEND=noninteractive export DEBIAN_FRONTEND=noninteractive

48
tools/singularity/ubuntu20.04_gpu.def
View File

@ -2,21 +2,23 @@ BootStrap: docker
From: ubuntu:20.04 From: ubuntu:20.04
%environment %environment
export PATH=/usr/lib/ccache:/usr/local/cuda-11.4/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64 export PATH=/usr/lib/ccache:/usr/local/cuda-11.5/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
export CUDADIR=/usr/local/cuda-11.4 export CUDADIR=/usr/local/cuda-11.5
export CUDA_PATH=/usr/local/cuda-11.4 export CUDA_PATH=/usr/local/cuda-11.5
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.4/lib64:/opt/rocm/lib:/opt/rocm-4.3.0/llvm/lib export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.5/lib64:/opt/rocm/lib:/opt/rocm-4.5.0/llvm/lib
export LIBRARY_PATH=/usr/local/cuda-11.4/lib64/stubs export LIBRARY_PATH=/usr/local/cuda-11.5/lib64/stubs
%post %post
export DEBIAN_FRONTEND=noninteractive export DEBIAN_FRONTEND=noninteractive
apt-get update apt-get update
apt-get upgrade --no-install-recommends -y apt-get upgrade --no-install-recommends -y
apt-get install -y --no-install-recommends curl libnuma-dev gnupg apt-get install -y --no-install-recommends curl wget libnuma-dev gnupg ca-certificates
curl -sL http://repo.radeon.com/rocm/apt/debian/rocm.gpg.key | apt-key add - ###########################################################################
# AMD is using xenial folder also for focal # ROCm 4.5
printf "deb [arch=amd64] http://repo.radeon.com/rocm/apt/debian/ xenial main" > /etc/apt/sources.list.d/rocm.list ###########################################################################
wget https://repo.radeon.com/amdgpu-install/21.40/ubuntu/focal/amdgpu-install-21.40.40500-1_all.deb
apt-get install -y ./amdgpu-install-21.40.40500-1_all.deb
apt-get update apt-get update
apt-get install --no-install-recommends -y \ apt-get install --no-install-recommends -y \
@ -24,10 +26,18 @@ From: ubuntu:20.04
file \ file \
sudo \ sudo \
libelf1 \ libelf1 \
rocm-dev \
rocm-libs \
build-essential build-essential
amdgpu-install --usecase=rocm --no-dkms -y
###########################################################################
# ROCm hipCUB
###########################################################################
apt-get install -y hipcub-dev
###########################################################################
# Common Software
###########################################################################
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 add-apt-repository ppa:openkim/latest
apt-get update apt-get update
@ -87,6 +97,7 @@ From: ubuntu:20.04
valgrind \ valgrind \
gdb \ gdb \
zstd \ zstd \
libyaml-cpp-dev \
libkim-api-dev \ libkim-api-dev \
openkim-models openkim-models
@ -101,7 +112,7 @@ From: ubuntu:20.04
add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/ /" add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/ /"
apt-get update apt-get update
export CUDA_PKG_VERSION=11.4 export CUDA_PKG_VERSION=11.5
apt-get install -y --no-install-recommends \ apt-get install -y --no-install-recommends \
cuda-libraries-${CUDA_PKG_VERSION} \ cuda-libraries-${CUDA_PKG_VERSION} \
@ -122,19 +133,6 @@ From: ubuntu:20.04
mkdir -p /etc/OpenCL/vendors mkdir -p /etc/OpenCL/vendors
echo "libnvidia-opencl.so.1" > /etc/OpenCL/vendors/nvidia.icd echo "libnvidia-opencl.so.1" > /etc/OpenCL/vendors/nvidia.icd
###########################################################################
# ROCm hipCUB
###########################################################################
export PATH=$PATH:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
git clone -b release/rocm-rel-4.3 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 # KIM-API

6
tools/singularity/ubuntu20.04_nvidia.def
View File

@ -1,5 +1,5 @@
BootStrap: docker BootStrap: docker
From: nvidia/cuda:11.4.1-devel-ubuntu20.04 From: nvidia/cuda:11.4.2-devel-ubuntu20.04
%post %post
export DEBIAN_FRONTEND=noninteractive export DEBIAN_FRONTEND=noninteractive
@ -34,6 +34,7 @@ From: nvidia/cuda:11.4.1-devel-ubuntu20.04
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 \
@ -67,7 +68,6 @@ From: nvidia/cuda:11.4.1-devel-ubuntu20.04
libkim-api-dev \ libkim-api-dev \
openkim-models openkim-models
########################################################################### ###########################################################################
# NVIDIA OpenCL # NVIDIA OpenCL
########################################################################### ###########################################################################
@ -75,7 +75,6 @@ From: nvidia/cuda:11.4.1-devel-ubuntu20.04
mkdir -p /etc/OpenCL/vendors mkdir -p /etc/OpenCL/vendors
echo "libnvidia-opencl.so.1" > /etc/OpenCL/vendors/nvidia.icd echo "libnvidia-opencl.so.1" > /etc/OpenCL/vendors/nvidia.icd
########################################################################### ###########################################################################
# KIM-API # KIM-API
########################################################################### ###########################################################################
@ -115,7 +114,6 @@ From: nvidia/cuda:11.4.1-devel-ubuntu20.04
cd ../../ cd ../../
rm -rvf plumed rm -rvf plumed
########################################################################### ###########################################################################
# Customizations # Customizations
########################################################################### ###########################################################################