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lammps/tools/singularity/ubuntu18.04_gpu.def
Axel Kohlmeyer 21293f1c08 update links and hashes for new plumed2 releases
2023-03-13 12:10:41 -04:00

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BootStrap: docker
From: ubuntu:18.04
%environment
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
###########################################################################
# 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 5.4.3
###########################################################################
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 \
kmod \
file \
sudo \
libelf1 \
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
add-apt-repository ppa:openkim/latest -y
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 \
libreadline-dev \
libvtk6-dev \
libyaml-dev \
libzstd-dev \
make \
mpi-default-bin \
mpi-default-dev \
ninja-build \
ocl-icd-libopencl1 \
ocl-icd-opencl-dev \
python-dev \
python-pip \
python-pygments \
python-virtualenv \
python3-dev \
python3-pip \
python3-pkg-resources \
python3-setuptools \
python3-virtualenv \
python3-venv \
rsync \
ssh \
vim-nox \
virtualenv \
voro++-dev \
wget \
xxd \
valgrind \
gdb \
zstd \
libyaml-cpp-dev \
libkim-api-dev \
openkim-models
###########################################################################
# CUDA
###########################################################################
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=12.0
export CUDA_DRV_VERSION=525
apt-get install -y --no-install-recommends \
cuda-libraries-${CUDA_PKG_VERSION} \
cuda-command-line-tools-${CUDA_PKG_VERSION} \
cuda-libraries-dev-${CUDA_PKG_VERSION} \
cuda-minimal-build-${CUDA_PKG_VERSION} \
cuda-compat-$CUDA_PKG_VERSION \
libcublas-${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
###########################################################################
# NVIDIA OpenCL
###########################################################################
test ! -d /etc/OpenCL/vendors && mkdir -p /etc/OpenCL/vendors && \
echo "libnvidia-opencl.so.1" > /etc/OpenCL/vendors/nvidia.icd
###########################################################################
# 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 $KIM_API_EXAMPLES/simulator-models/Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu
###########################################################################
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.8.2
mkdir plumed
cd plumed
curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${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 4
make install
cd ../../
rm -rvf plumed
###########################################################################
# Customizations
###########################################################################
# create missing readline pkgconfig file
cat > /usr/lib/x86_64-linux-gnu/pkgconfig/readline.pc <<EOF
prefix=/usr
exec_prefix=/usr
libdir=/usr/lib/x86_64-linux-gnu
includedir=/usr/include
Name: Readline
Description: GNU Readline library for command line editing
URL: http://tiswww.cwru.edu/php/chet/readline/rltop.html
Version: 7.0
Requires.private: tinfo
Libs: -L\${libdir} -lreadline
Cflags: -I\${includedir}/readline
EOF
# 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="[ubuntu18.04/gpu:\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
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