安装vasp前准备

apt-get install make cmake build-essential gcc g++ gfortran vim openssh-server

准备oneApI及vasp安装包

wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/7deeaac4-f605-4bcf-a81b-ea7531577c61/l_BaseKit_p_2023.1.0.46401_offline.sh
wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/1ff1b38a-8218-4c53-9956-f0b264de35a4/l_HPCKit_p_2023.1.0.46346_offline.sh

先安装oneapi

./l_BaseKit_p_2023.1.0.46401_offline.sh根据提示安装就行

./l_HPCKit_p_2023.1.0.46346_offline.sh根据提示安装就行

安装顺序不能错

安装完写环境变量

vim /etc/profile

source /opt/intel/oneapi/setvars.sh intel64 --force

source /etc/profile

安装vasp

cd vasp...
cp arch/makefile.include.linux_intel makefile.include
vim makefile.include
OFLAG      = -O2 -xhost（添加）

make all

完成之后会在bin下面生成vasp_std vasp_gam vasp_ncl

添加环境变量

vim /etc/profile

export PATH=$PATH:/opt/vasp.../bin

测试，找个测试包
cd vasp_test
mpirun -np 4 vasp_std INCAR