“Quantum espresso 的安装”的版本间的差异

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   export PATH=$PATH:/home/lei/openmpi/bin
 
   export PATH=$PATH:/home/lei/openmpi/bin
 
   export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/flyingd/soft/openmpi/lib
 
   export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/flyingd/soft/openmpi/lib
 +
 +
==== QE的安装 ====
 +
  ./configure  --prefix=/home/QE68 --with-libxc=yes --with-libxc-prefix=/home/flyingd/soft/libxc --enable-openmp
 +
  make all
 +
  make epw
 +
  make w90
 +
  make install
 +
  export PATH=$PATH:/home/flyingd/soft/QE/qe-6.5/bin
  
 
==== 注意事项 ====
 
==== 注意事项 ====

2021年9月28日 (二) 18:52的版本

Quantum espresso 的安装方法

包括libXC,epw,w90组件,支持the Tran-Blaha modified Becke Johnson potential (TB-mBJ) 方法

如有安装问题可联系 qinrukeji@163.com , 提供安装服务。

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

  PATH=/usr/lib/gcc/x86_64-redhat-linux/9.3.0/bin:$PATH
  LD_LIBRARY_PATH=/usr/lib/gcc/x86_64-redhat-linux/9.3.0/lib64:$LD_LIBRARY_    PATH

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/lei/openmpi
 make all install
 export PATH=$PATH:/home/lei/openmpi/bin
 export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/flyingd/soft/openmpi/lib

QE的安装

 ./configure  --prefix=/home/QE68 --with-libxc=yes --with-libxc-prefix=/home/flyingd/soft/libxc --enable-openmp 
 make all
 make epw
 make w90
 make install
 export PATH=$PATH:/home/flyingd/soft/QE/qe-6.5/bin

注意事项

  1. GCC安装时间很长,需要2-3小时


参考文章

https://blog.csdn.net/weixin_45973682/article/details/108122063