52 lines
1.6 KiB
Docker
Executable File
52 lines
1.6 KiB
Docker
Executable File
# syntax=docker/dockerfile:1
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FROM nvidia/cuda:12.3.1-devel-ubuntu22.04
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# 定义变量
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ARG FFTW_VERSION=3.3.10
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ARG GROMACS_VERSION=2023.2
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ARG INSTALL_DIR=/opt
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ARG GMX_INSTALL_PREFIX=${INSTALL_DIR}/software/gmx
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ARG CUDA_TOOLKIT_PATH=/usr/local/cuda
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ARG OPENMPI_PATH=${INSTALL_DIR}/software/openmpi
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# 使用 Here-docs 安装软件 openmpi 等
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RUN <<EOT
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#!/bin/bash
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apt-get update
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apt-get install -y cmake curl wget libpmix-dev openmpi-bin libopenmpi-dev
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mkdir -p ${INSTALL_DIR}/software
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EOT
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#install fftw
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WORKDIR ${INSTALL_DIR}/software
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RUN <<EOF
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#!/bin/bash
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wget http://www.fftw.org/fftw-${FFTW_VERSION}.tar.gz
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tar -xzvf fftw-${FFTW_VERSION}.tar.gz
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cd fftw-${FFTW_VERSION}
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./configure --prefix=${INSTALL_DIR}/software/fftw --enable-sse2 --enable-avx --enable-float --enable-shared --enable-avx2
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make install -j
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echo 'export PATH=$PATH:${INSTALL_DIR}/software/fftw/bin' >> ~/.bashrc
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echo 'export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:${INSTALL_DIR}/software/fftw/lib' >> ~/.bashrc
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EOF
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# install gromacs
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WORKDIR ${INSTALL_DIR}/software
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RUN <<EOF
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#!/bin/bash
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wget https://ftp.gromacs.org/gromacs/gromacs-${GROMACS_VERSION}.tar.gz
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tar xfz gromacs-${GROMACS_VERSION}.tar.gz
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cd gromacs-${GROMACS_VERSION}
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mkdir build
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cd build
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echo 'export CMAKE_PREFIX_PATH=${INSTALL_DIR}/software/fftw' >> ~/.bashrc
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cmake .. -DCMAKE_INSTALL_PREFIX=${GMX_INSTALL_PREFIX} -DGMX_USE_RDTSCP=ON -DGMX_GPU=CUDA -DCUDA_TOOLKIT_ROOT_DIR=${CUDA_TOOLKIT_PATH} -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=ON
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make
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make install -j8
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EOF
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ENV PATH="${GMX_INSTALL_PREFIX}/bin:${PATH}"
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# 设置容器启动时的默认命令
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CMD ["gmx_mpi"]
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