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VASP安装与编译

2022-09-18 18:11:28

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VASP5.4.4安装

一、安装 Intel® oneAPI Base Toolkit 和 Intel® oneAPI HPC来替代

  • 在安装之前需要安装一系列依赖包:

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    sudo apt-get install libgtk-3-0 libxss1 libnss3 libgtk2.0 libpango-1.0-0 libasound2 
    sudo apt-get install xorg openbox

  • intel® oneAPI Base Toolkit 安装:

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    wget https://registrationcenter-download.intel.com/akdlm/irc_nas/18673/l_BaseKit_p_2022.2.0.262_offline.sh
    sudo sh ./l_BaseKit_p_2022.2.0.262_offline.sh

  • Intel® oneAPI HPC 安装

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    wget https://registrationcenter-download.intel.com/akdlm/irc_nas/18679/l_HPCKit_p_2022.2.0.191_offline.sh
    sudo sh ./l_HPCKit_p_2022.2.0.191_offline.sh

  • 添加环境变量并查看是否安装好：

    最好把source /opt/intel/oneapi/setvars.sh intel64写进~/.bashrc中

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    source /opt/intel/oneapi/setvars.sh intel64
    icc -v
    ifort -v
    mpiicc -v
    mpiifort -v

二、编译

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tar -zxvf vasp.5.4.4.tar.gz
cd vasp.5.4.4
cp -r /opt/intel/oneapi/mkl/2022.1.0/interfaces/fftw3xf .     # cp MKL中的fftw库到vasp文件夹中
cd fftw3xf/
make libintel64
cd ..
cp arch/makefile.include.linux_intel makefile.include         # 修改makefile.include，在OFLAG后添加-xAVX，如：OFLAG      = -xAVX -O2
make all

VASP6.3.2安装：Intel

一、安装 Intel® oneAPI Base Toolkit 和 Intel® oneAPI HPC来替代

  • 在安装之前需要安装一系列依赖包:
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sudo apt-get install libgtk-3-0 libxss1 libnss3 libgtk2.0 libpango-1.0-0 libasound2 
sudo apt-get install xorg openbox
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wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/e6ff8e9c-ee28-47fb-abd7-5c524c983e1c/l_BaseKit_p_2024.2.1.100_offline.sh
sudo sh l_BaseKit_p_2024.2.1.100_offline.sh
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wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/d461a695-6481-426f-a22f-b5644cd1fa8b/l_HPCKit_p_2024.2.1.79_offline.sh
sudo sh l_HPCKit_p_2024.2.1.79_offline.sh

  • 添加环境变量并查看是否安装好：

    最好把source /opt/intel/oneapi/setvars.sh intel64写进~/.bashrc中

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source /opt/intel/oneapi/setvars.sh intel64
icx -v
icpx -v
ifort -v
mpiicc -v
mpiifort -v

二、编译

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unzip vasp.6.3.2.zip
cd vasp.6.3.2
cp -r /opt/intel/oneapi/mkl/2024.2/share/mkl/interfaces/fftw3xf .     # cp MKL中的fftw库到vasp文件夹中
cd fftw3xf/
make libintel64
cd ..
cp arch/makefile.include.intel makefile.include         
vim makefile.include
# 修改makefile.include,如下
# CC_LIB      = icx
# CXX_PARS    = icpx
# 若cpu为AMD，还需修改
# VASP_TARGET_CPU ?= -axCORE-AVX512
make all

安装成功

make[2]: Leaving directory ‘/home/xxx/softwares/vasp/vasp.6.3.2/build/ncl’
make[1]: Leaving directory ‘/home/xxx/softwares/vasp/vasp.6.3.2/build/ncl’

三、环境变量

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cd bin
ls
# vasp_gam  vasp_ncl  vasp_std
sudo vim ~/.bashrc
# export PATH=/home/xxx/softwares/vasp/vasp.6.3.2/bin:$PATH

VASP6.3.2安装（建议）：在Intel/AMD CPU 上 使用 Intel One API编译VASP

https://zhuanlan.zhihu.com/p/690838844

  • 建议安装较低版本的One API，具体见上VASP5.4.4安装
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sudo sh ./l_BaseKit_p_2022.2.0.262_offline.sh
sudo sh ./l_HPCKit_p_2022.2.0.191_offline.sh
  • VASP 6.2.0及以上的版本，需要预先安装HDF5来实现VASP计算结果输出为h5文件，便于利用官方python包py4vasp进行数据读取与后处理。
  • 安装HDF5
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# 编译zlib
wget https://www.zlib.net/zlib-1.3.1.tar.gz
tar -zxvf zlib-1.3.1.tar.gz
cd zlib-1.3.1/
./configure --prefix=/home/xxx/softwares/vasp/zlib-1.3.1/_build
make
make check
make install
# 编译Szip 
wget https://docs.hdfgroup.org/archive/support/ftp/lib-external/szip/2.1.1/src/szip-2.1.1.tar.gz
tar -zxvf szip-2.1.1.tar.gz
cd szip-2.1.1/
./configure --prefix=/home/xxx/softwares/vasp/szip-2.1.1/_build 
make
make check
make install
# 编译HDF5
wget https://support.hdfgroup.org/releases/hdf5/v1_14/v1_14_6/downloads/hdf5-1.14.6.tar.gz
tar -zxvf hdf5-1.14.6.tar.gz
./configure CC=mpiicc FC=mpiifort CXX=mpiicpc --enable-fortran --enable-cxx --prefix=/home/xxx/softwares/vasp/hdf5-1.14.6/_build --with-zlib=/home/xxx/softwares/vasp/zlib-1.3.1/_build --with-szlib=/home/xxx/softwares/vasp/szip-2.1.1/_build
make
make check
make install
export LD_LIBRARY_PATH="/home/xxx/softwares/vasp/hdf5-1.14.6/_build/lib:${LD_LIBRARY_PATH}"

  • 编译VASP
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unzip vasp.6.3.2.zip
cd vasp.6.3.2
cp -r /opt/intel/oneapi/mkl/2022.0.2/interfaces/fftw3xf .
cd fftw3xf/
make libintel64
cd ..
cp arch/makefile.include.intel makefile.include         
vim makefile.include
# 在OBJECTS末尾添加编译得到的libfftw3xf_intel.a的目录
# OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o /home/xxx/softwares/vasp/vasp.6.3.2/fftw3xf/libfftw3xf_intel.a

# Intel CPU 需要修改以下Flag，注意修改-mkl为-qmkl
# OFLAG       = -O2 -xHOST
# VASP_TARGET_CPU = -xHOST
# FCL        += -qmkl=sequential -xHOST
# MKLROOT     = ~/intel/oneapi/mkl/2022.0.2
# INCS        =-I$(MKLROOT)/include/fftw -I/opt/intel/oneapi/mpi/2021.5.1/include
# AMD CPU 则需要修改以下Flag，注意修改-mkl为-qmkl
OFLAG       = -O2 -march=core-avx2
VASP_TARGET_CPU = -march=core-avx2
FCL        += -qmkl=sequential -xCORE-AVX2
MKLROOT     = /opt/intel/oneapi/mkl/2022.0.2
INCS        =-I$(MKLROOT)/include/fftw -I/opt/intel/oneapi/mpi/2021.5.1/include

# 添加HDF5的设置
CPP_OPTIONS+= -DVASP_HDF5
HDF5_ROOT   = /home/xxx/softwares/vasp/hdf5-1.14.6/_build  # 根据自身安装目录调整
LLIBS      += -L$(HDF5_ROOT)/lib -lhdf5_fortran
INCS       += -I$(HDF5_ROOT)/include
# 加载环境后编译
source /opt/intel/oneapi/setvars.sh intel64
export LD_LIBRARY_PATH="/home/xxx/softwares/vasp/hdf5-1.14.6/_build/lib:${LD_LIBRARY_PATH}"
make all

make[2]: Leaving directory ‘/home/chends/softwares/vasp/vasp.6.3.2/build/ncl’
make[1]: Leaving directory ‘/home/chends/softwares/vasp/vasp.6.3.2/build/ncl’

安装成功

VASP6.3.2安装：快速安装（不区分CPU类型）

如果上述安装不成功，可以试试下面这个，但是由于没用mkl库，算起来很慢

http://bbs.keinsci.com/thread-33640-1-1.html

  • 安装必要库：

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    sudo apt update
    sudo apt upgrade
    sudo apt install build-essential gfortran libopenblas-dev libopenmpi-dev libscalapack-openmpi-dev libfftw3-dev libhdf5-openmpi-dev libfftw3-mpi-dev cmake pkg-config

  • 解压：

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    unzip vasp.6.3.2.zip
    cd vasp.6.3.2

    cp arch/makefile.include.gnu_omp makefile.include

  • 修改 makefile.include：

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    # BLAS and LAPACK (mandatory)
    #OPENBLAS_ROOT ?= /path/to/your/openblas/installation
    BLASPACK    = -lopenblas

    # scaLAPACK (mandatory)
    #SCALAPACK_ROOT ?= /path/to/your/scalapack/installation
    SCALAPACK   = -lscalapack-openmpi

    # FFTW (mandatory)
    #FFTW_ROOT  ?= /path/to/your/fftw/installation
    LLIBS      += -lfftw3 -lfftw3_omp
    INCS       += -I/usr/include

    # HDF5-support (optional but strongly recommended)
    CPP_OPTIONS+= -DVASP_HDF5
    #HDF5_ROOT  ?= /path/to/your/hdf5/installation
    LLIBS      += -L/usr/lib/x86_64-linux-gnu/hdf5/openmpi/ -lhdf5_fortran
    INCS       += -I/usr/include/hdf5/openmpi/

  • 编译：

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    make DEPS=1 -j

官网H2O例子

  • H2O VASP官网例子
    • POSCAR
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    H2O _2
    0.52918   ! scaling parameter
     15 0 0
     0 15 0
     0 0 15
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    select
    cart
         0.00     0.00     0.00 F F F
         1.10    -1.43     0.00 T T F
         1.10     1.43     0.00 T T F
  • INCAR
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PREC = Normal    ! standard precision 
ENMAX = 400      ! cutoff should be set manually
ISMEAR = 0 ; SIGMA = 0.1
IBRION = 1       ! use DIIS algorithm to converge
NFREE = 2        ! 2 independent degrees of freedom
NSW = 10         ! 10 ionic steps
EDIFFG = -0.02   ! forces smaller 0.02 A/eV
  • KPOINTS
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Gamma-point only
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Monkhorst Pack
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  • POTCAR
  • 官网自带的有，也可以从赝势库中自己手动生成：
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cat ~/softwares/VASP/PAW_PBE/O/POTCAR ~/softwares/VASP/PAW_PBE/H/POTCAR >POTCAR
  • 运行命令：mpirun -np 8 vasp_std

参考与可视化以及后处理程序资源：

Tags: VASP VASP安装与编译
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