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Instructions for obtaining GPAW and its test set for PRACE benchmarking
GPAW is licensed under GPL, so there are no license issues
Software requirements
=====================
* MPI
* BLAS, LAPACK, Scalapack
* HDF5
* Python (2.x series from 2.4 upwards)
* For very large calculations ( > 4000 CPU cores) it is recommended to
to use the special Python interpreter which reduces the
initialization time related to Python's import mechanism:
https://gitorious.org/scalable-python
* NumPy ( > 1.3)
Obtaining the source code
=========================
* This benchmark uses the 3.6.1.3356 version of Atomic Simulation Environment
(ASE), which can be obtained as follows:
svn co -r 3356 https://svn.fysik.dtu.dk/projects/ase/trunk ase
* This benchmark uses the 0.9.10710 version of GPAW, which can be
obtained as follows:
svn co -r 10710 https://svn.fysik.dtu.dk/projects/gpaw/trunk gpaw
* Installation instructions for various architectures are given in
https://wiki.fysik.dtu.dk/gpaw/install/platforms_and_architectures.html
Support
=======
* Help regarding the benchmark can be requested from jussi.enkovaara@csc.fi