编译方法主要参考Peiwei师兄的组会ppt
环境centos7，软件版本gcc-4.8.4,openmpi-1.10.3,scalapack-2,siesta-4.1-b1
分别编译上述软件
Update: 2019-10-28 siesta-4.2-trunk
此文直接将在我计算机上的编译过程输入的命令复制了过来，请适当更改
下载
cd /home/cndaqiang/soft/package
wget https://mirrors.tuna.tsinghua.edu.cn/gnu/gcc/gcc-4.8.4/gcc-4.8.4.tar.gz
wget https://download.open-mpi.org/release/open-mpi/v1.10/openmpi-1.10.3.tar.gz
wget http://www.netlib.org/scalapack/scalapack_installer.tgz
wget https://launchpad.net/siesta/4.1/4.1-b1/+download/siesta-4.1-b1.tar.gz
编译gcc
编译
tar xzvf gcc-4.8.4.tar.gz
cd gcc-4.8.4/
#下载编译所需的依赖包
./contrib/download_prerequisites
#建立编译目录
mkdir build-gcc4.8.4
cd build-gcc4.8.4/
#检测编译环境，生成Makefile
../configure --disable-multilib --prefix=/home/cndaqiang/soft/gcc-4.8.4
#编译，此处使用40个进程进行编译
make -j40
#安装
make install
添加PATH路径，库路径
export PATH=/home/cndaqiang/soft/gcc-4.8.4/bin:$PATH
export LD_LIBRARY_PATH=/home/cndaqiang/soft/gcc-4.8.4/lib64:$LD_LIBRARY_PATH
which gcc
注意：要将新编译gcc的路径写在$PATH前面，否则，gcc为/usr/bin/gcc,仍为系统自带的版本
编译openmpi
cd ..
tar xzvf openmpi-1.10.3.tar.gz
cd openmpi-1.10.3/
./configure --prefix=/home/cndaqiang/soft/openmpi-1.10.3_gcc-4.8.4 CC=gcc FC=gfortran CXX=g++
make -j40
make install
export PATH=/home/cndaqiang/soft/openmpi-1.10.3_gcc-4.8.4/bin:$PATH
export LD_LIBRARY_PATH=/home/cndaqiang/soft/openmpi-1.10.3_gcc-4.8.4/lib:$LD_LIBRARY_PATH
编译scalapack
cd ..
tar xzvf scalapack_installer.tgz
cd scalapack_installer/
./setup.py --prefix=/home/cndaqiang/soft/scalapack2_openmpi-1.10.3_gcc-4.8.4 --downall
最后可能会卡在这，终止就可以了
========================================
ScaLAPACK installer is starting now. Buckle up!
========================================
Downloading ScaLAPACK... done
Installing scalapack-2.0.2 ...
Writing SLmake.inc... done.
Compiling BLACS, PBLAS and ScaLAPACK... done
Getting ScaLAPACK version number... 2.0.1
Installation of ScaLAPACK successful.
(log is in /home/cndaqiang/soft/package/scalapack_installer_gcc8_openmpi_2/build/log/scalog )
Compiling test routines... done
Running BLACS test routines...
编译siesta-4.1/3.x
cd ..
ls
tar xzvf siesta-4.1-b1.tar.gz
cd siesta-4.1-b1/
mkdir build_openmpi-1.10.3_gcc-4.4.8
cd build_openmpi-1.10.3_gcc-4.4.8/
../Src/obj_setup.sh
../Src/configure --enable-mpi
修改arch.make
FC=mpif90
和
BLAS_LIBS=/home/cndaqiang/soft/scalapack2_openmpi-1.10.3_gcc-4.8.4/lib/librefblas.a
LAPACK_LIBS=/home/cndaqiang/soft/scalapack2_openmpi-1.10.3_gcc-4.8.4/lib/libreflapack.a
BLACS_LIBS=
SCALAPACK_LIBS=/home/cndaqiang/soft/scalapack2_openmpi-1.10.3_gcc-4.8.4/lib/libscalapack.a
编译
make -j40
编译完之后，会在当前目录生成siesta可执行文件
编译siesta-4.2-trunk
cd Obj
../Src/obj_setup.sh
cp gfortran.make arch.make
修改arch.make
MATHDIR=/Users/cndaqiang/soft/gcc-4.9-openmpi-1.10.3/math/scalapack-2.0.2/lib
BLAS_LIBS=$(MATHDIR)/librefblas.a
LAPACK_LIBS=$(MATHDIR)/libreflapack.a $(MATHDIR)/libtmg.a
BLACS_LIBS=
SCALAPACK_LIBS=$(MATHDIR)/libscalapack.a
LIBS =$(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS)
MPI_INTERFACE = libmpi_f90.a
MPI_INCLUDE = .
FPPFLAGS += -DMPI
后记
如有需要，可将以下命令添加.bashrc,或者在计算前先输入下列命令即可
export PATH=/home/cndaqiang/soft/gcc-4.8.4/bin:$PATH
export LD_LIBRARY_PATH=/home/cndaqiang/soft/gcc-4.8.4/lib64:$LD_LIBRARY_PATH
export PATH=/home/cndaqiang/soft/openmpi-1.10.3_gcc-4.8.4/bin:$PATH
export LD_LIBRARY_PATH=/home/cndaqiang/soft/openmpi-1.10.3_gcc-4.8.4/lib:$LD_LIBRARY_PATH
TDAP版本的
MATHDIR=/Users/cndaqiang/soft/gcc-4.9/mathlib/lib
BLAS_LIBS=$(MATHDIR)/librefblas.a
LAPACK_LIBS=$(MATHDIR)/libreflapack.a $(MATHDIR)/libtmg.a
BLACS_LIBS=
SCALAPACK_LIBS=$(MATHDIR)/libscalapack.a
#COMP_LIBS要注释换成以下内容
#COMP_LIBS=dc_lapack.a
COMP_LIBS += libsiestaLAPACK.a
报错
config时报错
checking for Fortran compiler default output file name... configure: error: Fortran compiler cannot create executables
指定编译器
../Src/configure --enable-mpi FC=gfortran CC=gcc MPIFC=mpif90
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