CentOS7编译安装Quantum ESPRESSO 6.6

  运维

下载

https://github.com/QEF/q-e 
https://github.com/QEF/q-e/releases

依赖

请提前编译openmpi,安装intel mkl

编译QE

tar zxvf qe-6.6-ReleasePack.tgz
cd qe-6.6
./configure --prefix=/opt/qe66 -enable-openmp
make all -j 8
make install
#不包含EPW、PLUMED、Wannier90、WanT、YAMBO、GIPAW程序

环境变量

/etc/profile中写入以下内容:

###qe
export OMPI_ALLOW_RUN_AS_ROOT=1
export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
export PATH=$PATH:/sob/qe65/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/compilers_and_libraries_2020/linux/mkl/lib/intel64_lin

source /etc/profile生效
其中/opt/intel/compilers_and_libraries_2020/linux/mkl/lib/intel64_lin是本机intel mkl库路径

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