Compiling RuNNer

RuNNer requires LAPACK libraries, which can be downloaded for free e.g. from www.netlib.org. After downloading and compiling LAPACK, please proceed as follows:

Compilation with make

Friendly reminder of the setting for ifort

Please refer to FAQ 7.1.9 in the documentation.

Go to the source folder and edit the Makefile by inserting your compiler, e.g. ifort or gfortran, (g95 should not be used), your compiler options and the library path to LAPACK (e.g. the mkl path or the path of the downloaded netlib libraries). For the mpi version of RuNNer also some MPI settings are required (only mode 3 of RuNNer is currently parallelized in a meaningful way). The serial version should be the first to try. The fitting part of RuNNer is currently parallelized by using openmp, just add -f openmp in FFLAGS of RuNNer Makefile and compile with serial version. Before executing the executable of RuNNer, type the command export OMP_NUM_THREADS=N for N cores. Since the openmp parallelization is for the symmetry function calculation only, a speed-up factor of 2 can be expected at most.
For compiling the serial version of RuNNer please type
```
make serial
```
You should obtain a binary called RuNNer.serial.x.
For compiling the parallel version of RuNNer please type
```
make mpi
```
You should obtain a binary called RuNNer.mpi.x.

Compilation using CMake

For the version 2.0 or above, RuNNer uses CMake for the compilation. The procedure is the following:

Create the build subdirectory in the RuNNer main directory:
```
mkdir build
```

Move to the build directory and run CMake:

cd build
cmake .. -DOPENMP=ON -DINTEL=ON -DDEBUG=OFF

run make:
```
make
```

CMake takes three parameter which can be either set to ON or OFF:

OPENMP: Enables OpenMP parallelization.
INTEL Uses ifort to compile RuNNer. If disabled, gfortran is used.
DEBUG Compile with debugging flags. Do not forget to disable this for production runs, since performance is significantly reduced.

Now RuNNer is ready for use.