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