第一步：安装ifort和icc（略）
第二步：安装fftw（可选）
./configure --prefix=../fftw FC=ifort CC=icc CXX=icpc
make
make install第二步：在https://github.com/xianyi/OpenBLAS/releases下载OpenBLAS源代码，解压后运行以下命令进行安装（可选）
make BINARY=64 CC=icc FC=ifort
make PREFIX=../openblas/ install第三步：编译VASP
（I）采用OpenBLAS +FFTW编译VASP的makefile.include
# Precompiler options
CPP_OPTIONS = -DHOST=\"LinuxIFC\"\
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Duse_bse_te \
-Dtbdyn \
-Dfock_dblbuf
CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
FC = ifort
FCL = ifort -static-libgcc -static-intel # 改动部分：-static-libgcc -static-intel
FREE = -free -names lowercase
FFLAGS = -assume byterecl -w -xHOST -heap-arrays 64
OFLAG = -O2 -xcore-avx2
OFLAG_IN = $(OFLAG)
DEBUG = -O0
OBJECTS = fftw3d.o fft3dlib.o
OBJECTS_O1 += fftw3d.o
OBJECTS_O2 += fft3dlib.o
# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB = $(FC)
CC_LIB = icc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)
OBJECTS_LIB = linpack_double.o
# For the parser library
CXX_PARS = icpc
LLIBS = -lstdc++
# 库函数相关部分
LIBS_PATH = ../..
LAPACK = $(LIBS_PATH)/openblas/lib/libopenblas.a
FFTW = $(LIBS_PATH)/fftw/lib/libfftw3.a
INCS += -I/$(LIBS_PATH)/fftw/include
LLIBS += $(LAPACK) $(FFTW) （II）采用MKL编译VASP，把上面的makefile.include文件的最后涉及数学库函数部分修改为
# 库函数相关部分
MKL_PATH =/opt/intel/mkl/lib/intel64/
LAPACK = ${MKL_PATH}/libmkl_blas95_lp64.a ${MKL_PATH}/libmkl_lapack95_lp64.a -Wl,--start-group ${MKL_PATH}/libmkl_intel_lp64.a ${MKL_PATH}/libmkl_intel_thread.a ${MKL_PATH}/libmkl_core.a -Wl,--end-group -liomp5 -lpthread -lm -ldl
#FFTW = /opt/intel/mkl/interfaces/fftw3xf/libfftw3xf_intel.a
INCS += -I/opt/intel/mkl/include/fftw/
LLIBS += $(LAPACK) $(FFTW)可参考https://www.intel.com/content/www/us/en/developer/articles/technical/building-vasp-with-intel-mkl-and-intel-compilers.html
如果您使用VASPKIT，请记得引用哦！
V. Wang, N. Xu, J.-C. Liu, G. Tang, W.-T. Geng, VASPKIT: A User-Friendly Interface Facilitating High-Throughput Computing and Analysis Using VASP Code, Computer Physics Communications 267, 108033, (2021), https://doi.org/10.1016/j.cpc.2021.108033
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