静态编译VASP 6.3.0 串行版本

本文共有2916个字,关键词:OpenBLAS

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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