VASP-6.3.1编译安装

1. 下载安装Intel oneAPI Toolkits (依次在同一个目录安装Base toolkit及HPC toolkit)

   #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
   #如需要卸载重装，同样执行上面两行，选择Modify及Uninstal
   #Note, if you get any message like directory is locked then, 
   #you need to remove the packagemanager.db from /var/intel/installercache before running the installer.

2. 加载oneAPI环境

   source /intall_path_of_your_oneAPI/setvars.sh intel64

3. 解压VASP安装包，进入目录，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
   # 或者直接注释掉改行，因为上一步已经加载$MKLROOT
   # 或者什么也不改动

4. 编译

   make DEPS=1 -jN all #N指定多核编译的核数

5. 测试（时间较长）

   make test

参考：Installing_VASP.6.X.X

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  VTST编译： 参考VTST官方安装说明

  需要注意事项：

1. 注意opt.o后有个\

   bfgs.o dynmat.o instanton.o lbfgs.o sd.o cg.o dimer.o bbm.o \
   fire.o lanczos.o neb.o qm.o \
   pyamff_fortran/*.o ml_pyamff.o \
   opt.o \