You can either use git to clone the QPAD repository or directly download the source code from the QPAD page on Github.
Before installing QPAD, you need to install the following software and dependencies where you want to run QPAD. Here, as an example, we will provide the typical installation of these dependencies on a LINUX system.
GCC and Gfortran are suggested if you want to run QPAD on your local computer.
The OpenMPI is suggested if you want to run QPAD on your local computer. The latest stable version is 4.0.x and is recommended to install. To install OpenMPI, you first need to download and unpackage the source codes, navigate into the folder and execute the following command for the configuration:
./configure --prefix=[install_path] CC=[c_compiler] FC=[fortran_compiler]
The flag --prefix sets the installation path. If it is ignored, the library will be installed to the default path determined by the system. The other two flags CC and FC designate the wrapper names of your C and Fortran compilers. For example, if you use compilers of GNU 6.x series, the flags should be usually set as CC=gcc-6 and FC=gfortran-6.
After the configuration and self-check, execute
make && make install
to install the library.
You can find the HDF5 library here. The latest version 1.10.x is recommended. First, go into the source code folder and configure the installation:
./configure --prefix=[install_path] --enable-fortran --enable-parallel CC=[mpi_c_compiler] FC=[mpi_fortran_compiler]
Here, you can still specify the installation path through --prefix. The two following flags --enable-fortran and --enable-parallel are important since they guarantee that the installed library works with Fortran and has parallel features. You should set CC and FC to be the names of the C and Fortran compilers wrapped with MPI dependencies. For OpenMPI, they are usually mpicc and mpifort. If you are using IntelMPI, they usually mpiicc and mpiifort respectively. After the configuration, execute
make && make install
to install.
JSON-Fortran is an open-source code on Github. The version 8.2.0 is well tested and recommended. There are various methods to install JSON-Fortran and here we show how to do it with CMAKE. Before the installation, you need to set environment variable FC to designate the Fortran compiler
export FC=[fortran_compiler]
Go into the folder of JSON-Fortran source codes, create a temporary folder for building and enter it:
mkdir build && cd build
Execute the following command to install:
cmake -DCMAKE_INSTALL_PREFIX:PATH=[install_path] .. && make && make install
Here you can set the installation path through the inner variable CMAKE_INSTALL_PREFIX:PATH. If it's unset, the library will be installed into the current folder build.
Hypre is a parallel library of various linear solvers and multigrid methods. The latest version 2.11.x is recommended. To install this library, navigate into the src folder and configure as follows:
./configure --prefix=[install_path] --enable-fortran --with-MPI CC=[mpi_c_compiler] FC=[mpi_fortran_compiler] CFLAGS=-O3 FCFLAGS=-O3
Here the flags --enable-fortran and --with-MPI are important and must be set explicitly. Set CC and FC with the MPI-wrapped C and Fortran compilers. For OpenMPI, they are usually mpicc and mpifort. If you are using IntelMPI, they usually mpiicc and mpiifort respectively. It's highly recommended to keep the following settings CFLAGS=-O3 FCFLAGS=-O3 to achieve a better code optimization (level 3).
Then execute
make && make install
to install.
Before compiling QPAD, you need to create your own configuration file in the folder config to designate the compilers and the paths of the above dependencies. You can take make.template.gnu as a template to create your own configuration file. Note that you should name it like make.[sys_name]. To compile the code, go back to the main folder of QPAD and execute
make sys=[sys_name]
or you can also modify the first line in source/Makefile to be sys ?= [sys_name], and simply run make. After the building finishes, an executable with a name like qpad-[time_tag].e and a symbolic link qpad.e will show up in the bin folder. Every time you compile a new executable, the symbolic link qpad.e will automatically connect to the newest executable.
Run make clean to clean the intermediate auxiliary files during the compiling.
To run QPAD with OpenMPI, copy the executable to the work folder where the input file is located, and execute:
mpirun -np [num_proc] ./qpad.e
, where [num_proc] is the number of processors to be used.