基於GNU編譯器編譯VASP
阿新 • • 發佈:2020-10-18
系統: Centos7.6 x86_64
1、安裝編譯器
# yum install -y gcc gcc-g++ gcc-gfortran
2、安裝數學庫
# yum install -y blas-devel lapack-devel fftw-devel openmpi3-devel scalapack-openmpi3-devel rsync
配置mpif90環境
# export PATH=$PATH:/usr/lib64/openmpi3/bin # echo "export PATH=$PATH:/usr/lib64/openmpi3/bin"> ~/.bashrc
3、配置VASP編譯引數
# wget http://202.120.44.6:108/files/vasp.5.4.4.tar.gz # tar xf vasp.5.4.4.tar.gz # cd vasp.5.4.4 # cp arch/makefile.include.linux_gnu ./makefile.include # sed -i 's#-DCACHE_SIZE.*#-DCACHE_SIZE=16000 \\#' makefile.include # sed -i 's#^LIBDIR.*#LIBDIR = /usr/lib64#' makefile.include # sed-i 's#^BLAS.*#BLAS = -L$(LIBDIR) -lblas#' makefile.include # sed -i 's#^LAPACK.*#LAPACK = -L$(LIBDIR) -llapack#' makefile.include # sed -i 's#^SCALAPACK.*#SCALAPACK = -L/usr/lib64/openmpi3/lib/ -lscalapack#' makefile.include # sed -i 's/^FFTW.*/#&/' makefile.include # sed -i 's#^LLIBS += -L$(FFTW)/lib -lfftw3#LLIBS += -L$(LIBDIR) -lfftw3#' makefile.include # sed -i 's#^INCS.*#INCS = -I/usr/include#' makefile.include
4、編譯VASP
# make all
5、VASP測試
# export PATH=$PATH:/software/vasp.5.4.4/bin # wget https://files.cnblogs.com/files/liu-shaobo/benchmark.Hg.tar.gz # tar -xzf benchmark.Hg.tar.gz # cd vasp.Hg # mv IN-short INCAR
# mpirun -np 4 vasp_std
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