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Update Compiling the code authored by Philipp Rüssmann's avatar Philipp Rüssmann
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......@@ -16,28 +16,151 @@ This page walks you through compiling a code from the JuKKR package at the examp
1. Execute the `install.py` script in the interactive mode that walks you through the installation
```bash
$ ./install -i
***********************************************************
Welcome to the Installation script of the Juelich KKR codes.
You can find useful additional information in our KKR wiki: https://kkr.iff.kfa-juelich.de/doku.php
and in our code's documentation: https://kkr.iffgit.fz-juelich.de/jukkr/index.html
Currently this script only supports individual builds of one of these codes:
* kkrhost
* kkrimp
* voronoi
* pkkprime
* rhoq
To build a different code please go to the source/code subdirectory and build the code as in a previous version (see wiki).
***********************************************************
```
2. follow the instructions and enter the code you want to compile
```bash
Please input the the codename of the code you want to compile (one of ['kkrhost', 'kkrimp', 'voronoi', 'pkkprime', 'rhoq']).
voronoi
```
3. add parallelization (Attention: the compiler needs to support this, i.e. to use MPI with the Intel compiler use `mpiifort` as the compiler)
3. specify the compiler name and add parallelization (Attention: the compiler needs to support this, i.e. to use MPI with the Intel compiler use `mpiifort` as the compiler)
```bash
Please input the compiler name (e.g. 'gfortran', 'ifort', 'mpiifort'). Empty input will try the system's default.
ifort
Please input the parallelization scheme ('serial', 'mpi', 'openmp', 'hybrid')
serial
```
4. activate debug flags or add additional settings if needed (no change for the standard build)
```bash
Please input additional flags for cmake (empty input skips adding additional flags)
Next flag? (empty line exists read-in)
Use debug flags for compilation? (leave empty for 'Release' build)
```
5. wait for the script to create a `build` directory and run `cmake`
```bash
Summary of inputs:
----------
Compiler: ifort
Parallelization scheme: serial
Cmake flags: []
Found old build directory. Moving this to build_2
check-dependencies...
make availabale?
OK
cmake availabale?
OK
Now run cmake command: 'cd build && FC=$(which ifort) cmake -DENABLE_MPI=OFF -DENABLE_OMP=OFF -DCOMPILE_KKRHOST=OFF -DCOMPILE_KKRIMP=OFF -DCOMPILE_KKRSUSC=OFF -DCOMPILE_PKKPRIME=OFF -DCOMPILE_VORONOI=ON -DCOMPILE_RHOQ=OFF ..'
***********************************************************
...
```
In the output you can check if the chosen compiler should work:
```bash
...
-- The Fortran compiler identification is Intel 19.0.0.20181018
-- Check for working Fortran compiler: /opt/intel/Compiler/19.0/1.144/rwthlnk/bin/intel64/ifort
-- Check for working Fortran compiler: /opt/intel/Compiler/19.0/1.144/rwthlnk/bin/intel64/ifort -- works
...
```
6. go into the `build` folder and execute `make`
```bash
$ cd build
$ make -j 8
Scanning dependencies of target voronoi.exe
[ 5%] Building Fortran object CMakeFiles/voronoi.exe.dir/source/common/mod_verify77.f90.o
[ 5%] Building Fortran object CMakeFiles/voronoi.exe.dir/source/common/DataTypes.f90.o
...
[100%] Linking Fortran executable voronoi.exe
[100%] Built target voronoi.exe
```
## Compiling without the python script using the `ccmake` tool
1. Create `build` directory and enter it
```bash
$ mkdir build
$ cd build
```
2. Run `ccmake` tool.
```bash
$ FC=mpiifort ccmake ..
Page 0 of 1
EMPTY CACHE
EMPTY CACHE:
Press [enter] to edit option Press [d] to delete an entry CMake Version 3.10.1
Press [c] to configure
Press [h] for help Press [q] to quit without generating
Press [t] to toggle advanced mode (Currently Off)
```
The Fortran compiler used in the build is specified with the `FC` environment variable (`mpiifort` in this example). The path `..` should be the path where the `CMakeLists.txt` file of the JuKKR code is located.
The ccmake tool guides you through the possible compile settings. Since we start here from scratch we first need to configure by pressing the `c` key. This is how the output should look like if everything is set up correctly:
```bash
Intel compiler found
Release build
both MPI and OpenMP are disabled
```
3. Choose compile settings (e.g. KKRhost code with mpi parallelization on intel hardware wheer the xHost flags activate optimizations):
```bash
CMAKE_BUILD_TYPE *
CMAKE_INSTALL_PREFIX */usr/local
COMPILE_KKRHOST *ON
COMPILE_KKRIMP *OFF
COMPILE_KKRSUSC *OFF
COMPILE_PKKPRIME *OFF
COMPILE_RHOQ *OFF
COMPILE_VORONOI *OFF
ENABLE_DEBUG_SYMBOLS *OFF
ENABLE_MPI *ON
ENABLE_OMP *OFF
ENABLE_OMP_EVERYWHERE *OFF
ENABLE_OPTRPT *OFF
ENABLE_PATCH_INTEL *OFF
ENABLE_RLLSLL_STANDALONE *OFF
OPTFLAGS_AMD *OFF
OPTFLAGS_AVX512 *OFF
OPTFLAGS_xHOST *ON
TIMING_DETAIL *OFF
WRITE_KLOOP_STANDALONE_INPUT *OFF
WRITE_RLLSLL_STANDALONE_INPUT *OFF
```
4. Again configure (press `c`) and then generate (press `g`) which let's CMake produce the Makefile
```bash
$ ls
CMakeCache.txt CMakeFiles cmake_install.cmake Makefile modules sprkkr_rmesh.dim
```
5. Compile the code using `make`
```bash
$ make -j8
...
Scanning dependencies of target kkr.x
[100%] Building Fortran object CMakeFiles/kkr.x.dir/source/KKRhost/main_all.F90.o
[100%] Linking Fortran executable kkr.x
[100%] Built target kkr.x
```
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