Quantum espresso

Quantum espresso 的安装

包括libXC，epw，w90组件

GCC的安装

下载gcc-9.3.0，解压 链接: https://pan.baidu.com/s/1XfNLlpG9wE5Q8nL3dgEzaA 提取码: mnfg 将gmp isl mpc mpfr放在gcc主目录 gcc主目录执行./contrib/download_prerequisites，判断依赖包是否正确。

 mkdir build && cd build
 ../configure --prefix=/usr/lib/gcc/x86_64-redhat-linux/9.3.0/ --enable-checking=release --enable-languages=c,c++,fortran --disable-multilib
 make && sudo make install

在.bashrc添加环境变量

 export LD_LIBRARY_PATH=/usr/lib/gcc/x86_64-redhat-linux/9.3.0/lib
 export PATH=$PATH:/usr/lib/gcc/x86_64-redhat-linux/9.3.0/bin

MKL的安装

 sudo yum-config-manager --add-repo https://yum.repos.intel.com/mkl/setup/intel-mkl.repo
 sudo yum install -y intel-mkl

.bashrc环境变量

 export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/compilers_and_libraries_2020.2.254/linux/mkl/lib/intel64_lin

OPENMPI的安装

 ./configure --prefix=/home/flyingd/soft/openmpi
 make all install
 export PATH=$PATH:/home/flyingd/soft/openmpi/bin
 export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/flyingd/soft/openmpi/lib

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