How to compile and install Octopus 9.1 with OpenMPI on CentOS 7

!!! Recommend: You can also compile the latest Octopus with gcc version 8 with the same procedure. 

================= 如何编译安装Octopus 9.1 =====================

说明!!!：using mpif90 as FC compiler when compiling blas, lapack, libxc libraries

According to "Normally it is necessary to compile all Fortran libraries with the same compiler. If you have trouble, try to look for help in the Octopus mailing list." [Testing_your_build]

参考资料：

1. Octopus安装-算盘

2. 安装 Octopus

3. wiki Manual:Building_from_scratch

4. wiki Manual:Installation#Testing_your_build

5. https://octopus-code.org/wiki/Manual:Installation

软件安装到/opt/目录下，如下

[root@mgt lapack-3.9.0]# ls -F /opt/ | more

BLAS-3.8.0/

fftw-3.3.8/

gsl-2.4/

HOW-Octopus-9.1-Was-Installed.txt

lapack-3.9.0/

libxc-4.3.4/

octopus-9.1/

openmpi-4.0.5/

安装一些必须的工具包：

---------------------

yum install -y autoconf automake libtool  

--------------------

环境变量被更改到/etc/profile

--------------------

export LD_LIBRARY_PATH=/opt/gsl-2.4/lib:$LD_LIBRARY_PATH

export LD_LIBRARY_PATH=/opt/openmpi-4.0.5/lib:$LD_LIBRARY_PATH

export LD_LIBRARY_PATH=/opt/libxc-4.3.4//lib:$LD_LIBRARY_PATH

export LD_LIBRARY_PATH=/opt/fftw-3.3.8//lib:$LD_LIBRARY_PATH

export PATH=/opt/gsl-2.4/bin:$PATH

export PATH=/opt/openmpi-4.0.5/bin:$PATH

export PATH=/opt/octopus-9.1/bin:$PATH

export PATH=/opt/libxc-4.3.4//bin:$PATH

export PATH=/opt/fftw-3.3.8//bin:$PATH

=== 1. 编译安装openmpi-4.0.5 =======

Tutorial refer to https://www.jianshu.com/p/7309d3b1c735

Reference:

- openmpi building#easy-build

wget https://download.open-mpi.org/release/open-mpi/v4.0/openmpi-4.0.5.tar.bz2

./configure --prefix=/opt/openmpi-4.0.5

make -j

make -j install

cd examples/

make

./hello_c

echo 'export LD_LIBRARY_PATH=/opt/openmpi-4.0.5/lib:$LD_LIBRARY_PATH' >> /etc/profile

echo 'export PATH=/opt/openmpi-4.0.5/bin:$PATH' >> /etc/profile

=== 2. 编译安装 BLAS-3.8.0/  ===

[root@mgt BLAS-3.8.0]# grep -v '^#' make.inc

SHELL = /bin/sh

PLAT = _LINUX

FORTRAN  = mpif90

OPTS     = -O3

DRVOPTS  = $(OPTS)

NOOPT    =

LOADER   = mpif90

LOADOPTS =

ARCH     = ar

ARCHFLAGS= cr

RANLIB   = ranlib

BLASLIB      = blas$(PLAT).a

mkdir -pv /opt/BLAS-3.8.0/

cp blas_LINUX.a /opt/BLAS-3.8.0/libblas.a

=== 3. 编译安装 lapack-3.9.0 ===

mv make.inc.example make.inc

### EDIT make.inc like below

[root@mgt lapack-3.9.0]# grep FC make.inc

#  Modify the FC and FFLAGS definitions to the desired compiler

FC = mpif90

make -j

cd ..

tar cvf - lapack-3.9.0/*.a | tar xvf - -C /opt/

=== 可选但此教程有安装：编译安装 scalapack-2.1.0 ======

Tutorial can refer to 安装scalapack

wget https://github.com/Reference-ScaLAPACK/scalapack/archive/v2.1.0.tar.gz

[root@mgt scalapack-2.1.0]# grep -v '^#' SLmake.inc | grep -E 'BLAS|LAPACK'

SCALAPACKLIB  = libscalapack.a

BLASLIB       = /opt/BLAS-3.8.0/blas_LINUX.a

LAPACKLIB     = /opt/lapack-3.9.0/liblapack.a

LIBS          = $(LAPACKLIB) $(BLASLIB)

make -j

cd ..

tar cvf - scalapack-2.1.0 | tar xvf - -C /opt/

=== 4. 编译安装 libxc-4.3.4 ===

[root@mgt libxc-4.3.4]#

autoreconf -i

./configure --prefix=/opt/libxc-4.3.4 CC=gcc CXX=g++ FC=mpif90

make -j

make -j install

echo 'export LD_LIBRARY_PATH=/opt/libxc-4.3.4//lib:$LD_LIBRARY_PATH' >> /etc/profile

echo 'export PATH=/opt/libxc-4.3.4//bin:$PATH' >> /etc/profile

=== 5. 编译安装 gsl-2.4 =======

wget http://ftp.gnu.org/gnu/gsl/gsl-2.4.tar.gz

tar xvzf gsl-2.4.tar.gz

cd gsl-2.4

[root@mgt gsl-2.4]#

mkdir build-gsl

cd build-gsl/

../configure --prefix=/opt/gsl-2.4

make -j 

make -j install

echo 'export LD_LIBRARY_PATH=/opt/gsl-2.4/lib:$LD_LIBRARY_PATH' >> /etc/profile

echo 'export PATH=/opt/gsl-2.4/bin:$PATH' >> /etc/profile

==== 6. 编译安装 fftw-3.3.8 ==========

wget http://fftw.org/fftw-3.3.8.tar.gz

tar xzvf fftw-3.3.8.tar.gz

cd fftw-3.3.8/

ls

less README

./configure --prefix=/opt/fftw-3.3.8

make -j

make install

ls /opt/fftw-3.3.8/

echo 'export LD_LIBRARY_PATH=/opt/fftw-3.3.8//lib:$LD_LIBRARY_PATH' >> /etc/profile

echo 'export PATH=/opt/fftw-3.3.8//bin:$PATH' >> /etc/profile

======== FINAL: 编译安装 Octopus 9.1 =============

wget https://octopus-code.org/download/9.1/octopus-9.1.tar.gz

tar xzf octopus-9.1.tar.gz

cd octopus-9.1/

ls

./configure --prefix=/opt/octopus-9.1 --with-libxc-prefix=/opt/libxc-4.3.4/ --with-gsl-prefix=/opt/gsl-2.4/ --with-blas=/opt/BLAS-3.8.0/libblas.a --with-lapack="-L/opt/lapack-3.9.0 -ltmglib -llapack" --with-scalapack="-L/opt/scalapack-2.1.0 -lscalapack" --with-fftw-prefix=/opt/fftw-3.3.8/ --enable-mpi

make -j 

make install

echo 'export PATH=/opt/octopus-9.1/bin:$PATH' >> /etc/profile

# Test octopus 9.1 using a helloworld example