标签：2022.2 makefile 编译 oneAPI sh VASP include 安装
- 下载安装Intel oneAPI Toolkits (依次在同一个目录安装Base toolkit及HPC toolkit)，注意下载链接版本
#安装Base Toolkit
wget https://registrationcenter-download.intel.com/akdlm/irc_nas/18673/l_BaseKit_p_2022.2.0.262.sh
sh ./l_BaseKit_p_2022.2.0262.sh
#安装HPC Toolkit
wget https://registrationcenter-download.intel.com/akdlm/irc_nas/18679/l_HPCKit_p_2022.2.0.191.sh
sh ./l_HPCKit_p_2022.2.0.191.sh
- 解压VASP安装包后，复制makefile.include文件，并修改mkl路径
cp arch/makefile.include.intel ./makefile.include
vi makefile.include
# 找到MKLROOT ?= /path/to/your/mkl/installation，并将上面oneAPI的mkl路径添加到此
- 加载oneAPI环境
source /intall_path_of_your_oneAPI/setvars.sh intel64
- 编译
make DEPS=1 -jN all #N指定多核编译的核数
标签：2022.2,
makefile,
编译,
oneAPI,
sh,
VASP,
include,
安装
From： https://www.cnblogs.com/scandit/p/16612698.html