可靠的GROMACS的GPU版本编译教程

最新推荐文章于 2024-07-03 12:30:00 发布

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最新推荐文章于 2024-07-03 12:30:00 发布

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Gromacs 2021.5/2022.5 (thread_mpi; GPU:CUDA 11.5; precision: mixed; SIMD: AVX_512)

Written by Junwu Chen

ref articles
[1] http://sobereva.com/457
[2] http://bbs.keinsci.com/thread-13861-1-1.html

Installation details

Install GCC-7.3.0

wget http://ftp.gnu.org/gnu/gcc/gcc-7.3.0/gcc-7.3.0.tar.gz
tar zxf gcc-7.3.0.tar.gz
cd gcc-7.3.0
./contrib/download_prerequisites
mkidr build && cd build
../configure --disable-multilib --prefix=/opt/software/GROMACS_GPU/GCC_7.3.0 --enable-checking=release
make
make install

Install FFTW-3.3.8

wget http://www.fftw.org/fftw-3.3.8.tar.gz
tar zxf fftw-3.3.8.tar.gz
cd fftw-3.3.8
./configure --prefix=/opt/software/GROMACS_GPU/fftw338 --enable-sse2 --enable-avx --enable-float --enable-shared --enable-avx2
make -j install

Install Gromacs-2021.5

wget ftp://ftp.gromacs.org/gromacs/gromacs-2021.5.tar.gz
tar zxf gromacs-2021.5.tar.gz
cd gromacs-2021.5
mkdir build && cd build
source /opt/software/GROMACS_GPU/gcc_7.3.0.sh

cmake .. -DCMAKE_INSTALL_PREFIX=/opt/software/GROMACS_GPU/gmx-2021.5 \
         -DCMAKE_PREFIX_PATH=/opt/software/GROMACS_GPU/fftw338 \
         -DGMX_GPU=CUDA -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-11.5 \
         -DCMAKE_C_COMPILER=/opt/software/GROMACS_GPU/GCC_7.3.0/bin/gcc \
         -DCMAKE_CXX_COMPILER=/opt/software/GROMACS_GPU/GCC_7.3.0/bin/g++

make install -j