ALPS
The ALPS project (Algorithms and Libraries for Physics Simulations) is an open source effort aiming at providing high-end simulation codes for strongly correlated quantum mechanical systems as well as C++ libraries for simplifying the development of such code. ALPS strives to increase software reuse in the physics community. More information can be found at http://alps.comp-phys.org/
The ALPS software use MPI, Boost, HDF5 and Intel MKL libraries.
To initialize the environment, use
$ module load LIBRARIES; module load hdf5 boost; module load alps |
Note: you DO NOT NEED to load Intel MKL module when using the Intel compiler (default environment).
This will set the environment variables ALPS_ROOT, ALPS_HOME, FLAGS_ALPS_INCLUDE and FLAGS_ALPS_LINKER for compiling and linking and enhance the environment variables PATH, PYTHONPATH, LD_LIBRARY_PATH, FLAGS_MATH_....
Alternatively, cmake may be used as described here: http://alps.comp-phys.org/mediawiki/index.php/Tutorials:Alpsize-01_CMake
Or you use ALPS from Python: http://alps.comp-phys.org/mediawiki/index.php/Tutorials:Code-01_Python
Example MPI job:
#!/usr/local_rwth/bin/zsh ### Job name #SBATCH --job-name=ALPS_MPI ### File / path where STDOUT will be written, the %J is the job id #SBATCH --output=alps-job-log.%J ### Request the time you need for execution. The full format is D-HH:MM:SS ### You must at least specify minutes or days and hours and may add or ### leave out any other parameters #SBATCH --time=80 ### Request memory you need for your job in MB #SBATCH --mem-per-cpu=3900 ### Request number of CPUs #SBATCH --ntasks=8 ### load the necessary module files module load LIBRARIES module load hdf5 boost module load alps ### start the MPI binary $MPIEXEC $FLAGS_MPI_BATCH dmft DMFT1 |
