[gmx-developers] Parallelized g_rdf

[Nikos Bentenitis]

Hello all,

I would like to request for two features to be included in future
versions of g_rdf.

1. Would it be possible to parallelize g_rdf? Because I am simulating
20 thousand molecules and averaging center-of-mass rdfs for 2.5 ns,
g_rdf takes approximately 20 hours on a single CPU.
2. I am simulating solute A in solvent B, and I need to calculate
three radial distribution functions: g_AA, g_BB and g_AB. With the
current implementation of g_rdf, I need to run the program twice: once
to
calculate g_AA, and g_AB and once to calculate g_BB. Because I am
simulating 20 thousand molecules, each run takes about 20 hours on a
single core, for a total of approximately 40 hours on a single core.
Would it be possible to have g_rdf produce all three rdfs for each
run?

Thank you

Nikos Bentenitis
Department of Chemistry and Biochemistry
Southwestern University
Georgetown TX 78626