Vasp 安装与配置

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Calculation
VaspWSLUbuntu
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环境 ​

  • Windows11
  • wsl2
  • Ubuntu24.04

安装 Intel 编译器和开发环境 ​

下载 Base Toolkit ​

bash
wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/9a98af19-1c68-46ce-9fdd-e249240c7c42/l_BaseKit_p_2024.2.0.634.sh
sudo sh ./l_BaseKit_p_2024.2.0.634.sh
# 检验
ls /opt/intel/oneapi/compiler/2024.2.0

只用安装 Intel oneAPI Math Kernel Library (MKL)

下载 HPC Toolkit ​

bash
wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/d4e49548-1492-45c9-b678-8268cb0f1b05/l_HPCKit_p_2024.2.0.635.sh
sudo sh ./l_HPCKit_p_2024.2.0.635.sh
# 检验
ls /opt/intel/oneapi/compiler/2024.2.0

下载 CUDA Toolkit ​

bash
wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2404/x86_64/cuda-keyring_1.1-1_all.deb
sudo dpkg -i cuda-keyring_1.1-1_all.deb
sudo apt-get update
sudo apt-get -y install cuda-toolkit-12-5
# 检验
ls /usr/local/cuda

编译 ​

bash
cd /opt/intel/oneapi/mkl/2024.2/share/mkl/interfaces/fftw3xf
sudo su
source /opt/intel/oneapi/setvars.sh
make libintel64

添加环境变量 ​

bash
vim ~/.bashrc
export PATH=/usr/local/cuda/bin:$PATH
export LD_LIBRARY_PATH=/usr/local/cuda/lib64:$LD_LIBRARY_PATH
export C_INCLUDE_PATH=/usr/local/cuda/include:$C_INCLUDE_PATH
source /opt/intel/oneapi/setvars.sh --force > /dev/null 2>&1
bash
source ~/.bashrc

安装 Vasp ​

解压 Vasp ​

bash
tar zvxf vasp.6.x.x.tar.gz -C /opt
cd /opt/vasp.6.x.x/
cp ./arch/makefile.include.linux_intel ../makefile.include

修改makefile.include ​

# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxIFC\" \
              -DMPI -DMPI_BLOCK=8000 -Duse_collective \
              -DscaLAPACK \
              -DCACHE_SIZE=4000 \
              -Davoidalloc \
              -Dvasp6 \
              -Duse_bse_te \
              -Dtbdyn \
              -Dfock_dblbuf

CPP         = fpp -f_com=no -free -w0  $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)

FC          = mpiifort -fc=ifx  // [!code --]
FC          = mpiifort          // [!code ++]
FCL         = mpiifort -fc=ifx  // [!code --]
FCL         = mpiifort          // [!code ++]

FREE        = -free -names lowercase

FFLAGS      = -assume byterecl -w

OFLAG       = -O2
OFLAG_IN    = $(OFLAG)
DEBUG       = -O0

OBJECTS     = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
OBJECTS_O2 += fft3dlib.o

# For what used to be vasp.5.lib
CPP_LIB     = $(CPP)
FC_LIB      = $(FC)
CC_LIB      = icx
CFLAGS_LIB  = -O
FFLAGS_LIB  = -O1
FREE_LIB    = $(FREE)

OBJECTS_LIB = linpack_double.o

# For the parser library
CXX_PARS    = icpx
LLIBS       = -lstdc++

##
## Customize as of this point! Of course you may change the preceding
## part of this file as well if you like, but it should rarely be
## necessary ...
##

# When compiling on the target machine itself, change this to the
# relevant target when cross-compiling for another architecture
VASP_TARGET_CPU ?= -xHOST
FFLAGS     += $(VASP_TARGET_CPU)

# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
FCL        += -qmkl=sequential
MKLROOT    ?= /path/to/your/mkl/installation
LLIBS      += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
INCS        =-I$(MKLROOT)/include/fftw

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

# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS    += -DVASP2WANNIER90
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
WANNIER90_ROOT ?= /opt/wannier90-3.1.0  // [!code ++]
#LLIBS          += -L$(WANNIER90_ROOT)/lib -lwannier
LLIBS          += -L$(WANNIER90_ROOT)/lwannier90.a   // [!code ++]

修改lex.yy.c ​

bash
vim /opt/vasp.6.x.x/src/parser/lex.yy.c
vim
:%s/\<register\>//g

由于 C++17 标准中已经废弃了register关键字，所以需要将 lex.yy.c 中的register关键字删除

编译 ​

bash
make veryclean
make all

测试 ​

bash
make test
make test_all

参考 ​

CS61B
小说情节