This benchmark set contains a short functional test as well as scaling
tests for electronic structure simulation software GPAW. More information on 
GPAW can be found at wiki.fysik.dtu.dk/gpaw

Functional test: functional.py
==============================
A calculation for the ground state electronic structure of small Si cluster 
followed by linear response time-dependent density-functional theory 
calculation. This test works with 8-64 CPU cores.

Medium scaling test: Si_gs.py
=============================
A ground state calculation (few iterations) for spherical Si 
This test should scale to ~2000 processor cores in x86 architecture. 
Total running time with ~2000 cores is ~7 min. In principle, arbitrary
number of CPU cores can be used, but recommended values are powers of 2.
This test produces a 47 GB output file Si_gs.hdf5 to be used for the 
large scaling test Si_lr1.py.

For scalability testing the relevant timer in the text output 
'out_Si_gs_pXXXX.txt' (where XXXX is the CPU core count) is 'SCF-cycle'.
The parallel I/O performance (with HDF5) can be benchmarked with the
'IO' timer.

Large scaling test: Si_lr1.py
=============================
Linear response TDDFT calculation for spherical Si cluster
This benchmark should be scalable to ~20 000 CPU cores
in x86 architecture. Number of CPU cores has to be a multiple of 256.
Estimated total running time with 20 000 CPU cores is 5 min. 
The benchmark requires as input the ground state wave functions in
the file Si_gs.hdf5 which can be produced by the ground state benchmark
Si_gs.py

The relevant timer for this benchmark is 'Calculate K matrix',
timing information is written to a text output file Si_lr1_pxxxx.txt where 
xxxx is the number of CPU cores.

Optional large scaling test: Au38_lr.py
=======================================
Linear response TDDFT calculation for Au38 cluster surrounded by CH3 
ligands. This benchmark should be scalable to ~20 000 CPU cores
in x86 architecture. Number of CPU cores has to be a multiple of 256. 
Estimated running with 20 000 CPU cores is 5 min. 
The benchmark requires as input the ground state wave functions
which can be produced by input Au38_gs.py (about 5 min calculation with 
64 cores).

The relevant timer for this benchmark is 'Calculate K matrix',
timing information is written to a text output file Au38_lr_pxxxx.txt where 
xxxx is the number of CPU cores.

How to run
==========
* Download and build the source code along the instructions in GPAW_Build_README.txt

* Benchmarks do not need any special command line options and can be run
  just as e.g. :

  mpirun -np 64 gpaw-python functional.py
  mpirun -np 1024 gpaw-python Si_gs.py
  mpirun -np 16384 gpaw-python Si_lr1.py