CentOS7编译安装Quantum ESPRESSO 6.6
下载
https://github.com/QEF/q-e
https://github.com/QEF/q-e/releases
依赖
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
在/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