GPAW_Build_README.txt

Instructions for obtaining GPAW and its test set for PRACE benchmarking

GPAW is licensed under GPL, so there are no license issues

NOTE: This benchmark uses 0.11 version of GPAW. For instructions for installing the
latest version, please visit:
https://wiki.fysik.dtu.dk/gpaw/install.html


Software requirements
=====================

* Python
  * version 2.6-3.5 required
  * this benchmark uses version 2.7.9
* NumPy
  * this benchmark uses version 1.11.0
* ASE (Atomic Simulation Environment)
  * this benchmark uses 3.9.0
* LibXC
  * this benchmark uses version 2.0.1
* BLAS and LAPACK libraries
  * this benchmark uses Intel MKL from Intel Composer Studio 2015
* MPI library (optional, for increased performance using parallel processes)
  * this benchmark uses Intel MPI from Intel Composer Studio 2015
* FFTW (optional, for increased performance)
  * this benchmark uses Intel MKL from Intel Composer Studio 2015
* BLACS and ScaLAPACK (optional, for increased performance)
  * this benchmark uses Intel MKL from Intel Composer Studio 2015
* HDF5 (optional, library for parallel I/O and for saving files in HDF5 format)
  * this benchmark uses 1.8.14


Obtaining the source code
=========================

* The specific version of GPAW used in this benchmark can be obtained from:

  https://gitlab.com/gpaw/gpaw/tags/0.11.0

* Installation instructions can be found at:

  https://wiki.fysik.dtu.dk/gpaw/install.html

* For platform specific instructions, please refer to:

  https://wiki.fysik.dtu.dk/gpaw/platforms/platforms.html


Support
=======
* Help regarding the benchmark can be requested from adem.tekin@be.itu.edu.tr