install gcc
tar xzvf gcc-9.2.0.tar.gz
cd gcc-9.2.0/
#下载编译所需的依赖包
./contrib/download_prerequisites
mkdir build-gcc-9.2.0
cd build-gcc-9.2.0/
../configure --disable-multilib --prefix=/home/../gcc-9.2.0
make -j4
make install
export PATH=/home/../gcc-9.2.0/bin:$PATH
export LD_LIBRARY_PATH=/home/../gcc-9.2.0/lib64:$LD_LIBRARY_PATH
which gcc
install gcc
tar xzvf gcc-9.2.0.tar.gz
cd gcc-9.2.0/
#下载编译所需的依赖包
联网情况下：./contrib/download_prerequisites
verify报错或断网情况，手动下载和安装：
从 ftp://gcc.gnu.org/pub/gcc/infrastructure/
下载gmp-6.1.0.tar.bz2 isl-0.18.tar.bz2 mpc-1.0.3.tar.gz mpfr-3.1.4.tar.bz2
将它们解压到gcc-9.2.0目录下
cd mpc-1.0.3
./configure --prefix=$path_of_mpc-1.0.3
make
make install
依次安装gmp mpfr
安装isl
export LOCAL_LIBS=/public/home/users/shu001/local/
mkdir $LOCAL_LIBS
export PATH=$LOCAL_LIBS/bin:$LOCAL_LIBS/usr/local/bin/:$PATH
cd isl-0.18
./configure --prefix=$LOCAL_LIBS --with-gmp-prefix=/public/home/users/shu001/software/gcc-9.2.0/gmp-6.1.0 --disable-multilib
mkdir build-gcc-9.2.0
cd build-gcc-9.2.0/
../configure --disable-multilib --prefix=/public/home/users/shu001/software/gcc-9.2.0/build-gcc-9.2.0
--with-gmp=../gmp-6.1.0 --with-mpfr=../mpfr-3.1.4 --with-mpc=../mpc-1.0.3 --with-isl=../isl-0.18
make -j4
make install
export PATH=/home/../gcc-9.2.0/bin:$PATH
export LD_LIBRARY_PATH=/home/../gcc-9.2.0/lib64:$LD_LIBRARY_PATH
which gcc
install openmpi
tar xzvf openmpi-4.0.2.tar.gz
cd openmpi-4.0.2/
./configure --prefix="your path" CC=gcc FC=gfortran CXX=g++
make -j4
make install
export PATH=/home/.../openmpi-4.0.2/bin:$PATH
export LD_LIBRARY_PATH=/home/.../openmpi-4.0.2/lib:$LD_LIBRARY_PATH
install OpenBLAS-0.3.7
tar -zxvf OpenBLAS-0.3.7.tar.gz
cd OpenBLAS-0.3.7
make CC=gcc FC=gfortran
make PREFIX="your path" install
install lapack-3.9.0
tar -zxvf lapack-3.9.0.tar.gz
cp make.inc.example make.inc
make
install scalapack
wget http://www.netlib.org/scalapack/scalapack_installer.tgz
./setup.py --prefix="your path" --downall
如果报错：
IOError: [Errno 2] No such file or directory: 'download/./scalapack.tgz'
则使用安装包安装
tar -zxvf scalapack-2.1.tar.gz
cd scalapack-2.1/
cp SLmake.inc.example SLmake.inc
make
cd ~/scalapack-2.1/BLACS/SRC
make CC=gcc FC=gfortran
install fftw
tar -zxvf fftw-3.3.8.tar.gz
cd fftw-3.3.8
./configure --prefix=/public1/home/sc50037/fftw-3.3.8 CC=gcc FC=gfortran MPICC=mpicc F77=mpif77 --enable-mpi --enable-openmp --enable-threads
make
install vasp.5.4.4
tar -zxvf cd vasp.5.lib.tar.gz
tar -zxvf cd vasp.5.4.4.tar.gz
cd vasp.5.lib
cp makefile.linux_gfortran Makefile
make
cd ../vasp.5.4.4
cp arch/makefile.include.linux_gnu makefile.include
vi makefile.include
BLAS = -L$(/public1/home/../lapack-3.9.0) -lrefblas
LAPACK = -L$(/public1/home/../lapack-3.9.0) -ltmglib -llapack
BLACS =
SCALAPACK = -L$(/public1/home/sc50037/scalapack-2.1) -lscalapack $(BLACS)
LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS)
FFTW = /public1/home/sc50037/fftw-3.3.8
LLIBS += -L$(FFTW)/lib -lfftw3
INCS = -I$(FFTW)/include
错误1：
BLAS = -L$(/public1/home/../OpenBLAS-0.3.7) -lopenblas
/usr/bin/ld: warning: libgfortran.so.3, needed by /lib/../lib64/liblapack.so, may conflict with libgfortran.so.5
scala.o: In function `__scala_MOD_recon_slice_herm':
scala.f90:(.text+0x153): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x16e): undefined reference to `numroc_'
scala.f90:(.text+0x18d): undefined reference to `numroc_'
scala.o: In function `__scala_MOD_recon_slice_c':
错误2：
BLAS = -L$(/public1/home/../lapack-3.9.0) -lrefblas
/usr/bin/ld: nonlr.o: undefined reference to symbol 'dgemm_'
//usr/lib64/libblas.so.3: error adding symbols: DSO missing from command line
collect2: error: ld returned 1 exit status