Quantum ESPRESSO7.2 ubuntu 20.04安装

1.安装sduo apt-get install gcc g++ gfornt 

2.安装openmpi 4.1.1

   tar zxvf ....

./configure

make -j N 

make all -j N 

如果出现找不见某个文件，make clean 再make....

vim ~/.bashrc

export LD_LIBRARY_PATH=/usr/local/lib/openmpi:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=/usr/local/lib:$LD_LIBRARY_PATH

按键esc 按键shift+:按键 wq! 按键enter

source ~/.bashrc

2.如何安装oneAPI - 知乎 (zhihu.com)

安装oneAPI步骤如上述

vim ~/.bashrc

 source /opt/intel/oneapi/setvars.sh > /dev/null

source ~/.bashrc

3 安装 Quantum ESPRESSO7.2 

./configure

make all -j N  (最好在root下安装，如出现找不见某个文件，make clean 再make)

上述所有make均不要加sudo.

vim ~/.bashrc
export PATH=$PATH:/home/xxx/q-e-qe-7.2/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/oneapi/mkl/latest/bin/intel64

source ~/.bashrc

随便找一个例子 ./

mpirun -np -n pw.x <a.scf.in>  a.scf.out

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