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 欢迎关注VASPKIT公众号。