This benchmark set contains scaling tests for electronic structure simulation software GPAW.
More information on GPAW can be found at https://wiki.fysik.dtu.dk/gpaw


Small Scaling Test: carbone_nanotube.py
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A ground state calculation for (6-6-10) carbon nanotube, requiring 30 SCF iterations.
The calculations under ScaLAPACK are parallelized under 4/4/64 partitioning scheme.
This systems scales reasonably up to 512 cores, running to completion under two minutes on a 2015 era x86 architecture cluster.

For scalability testing, the relevant timer in the text output 'out_nanotube_hXXX_kYYY_pZZZ' (where XXX denotes grid spacing, YYY denotes Brillouin-zone sampling and ZZZ denotes number of cores utilized) is 'Total Time'.


Medium Scaling Test: C60_Pb100.py and C60_Pb100_POSCAR
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A ground state calculation for Fullerene on Pb 100 Surface, requiring ~100 SCF iterations.
In this example, the parameters of the parallelization scheme for ScaLAPACK calculations are chosen automatically (using the keyword 'sl_auto: True').
This systems scales reasonably up to 1024 cores, running to completion under thirteen minutes on a 2015 era x86 architecture cluster.

For scalability testing, the relevant timer in the text output 'out_C60_Pb100_hXXX_kYYY_pZZZ' (where XXX denotes grid spacing, YYY denotes Brillouin-zone sampling and ZZZ denotes number of cores utilized) is 'Total Time'.


How to run
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* 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 256 gpaw-python carbone_nanotube.py
  mpirun -np 512 gpaw-python C60_Pb100.py