Ever wondered which quantum chemistry package is fastest? No? Well you're not alone - I can't find anywhere on the webs a comparison of the speeds of different QM packages. Enter the Quantum Chemistry Speed Test...
Over a series of weeks (weeks which may be spaced months or years apart depending on the ebb and flow of life), I will carry out the same calculation using a variety of packages. The calculation will be a geo-opt of a small size organic molecule on a single CPU and without any attempt to tune.
And you can play along at home. I'll be making all of the input and output files available for your viewing pleasure. Commercial software is unlikely to feature in this comparison (as I don't have access to any) but don't let that stop you. Note that for the usual reason, you should avoid publishing Gaussian timings.
The reason I'm interested in this is that it seems that the focus of many QM packages these days is towards carrying out massively-parallel super accurate calculations. But what I'd really like (and I think most users would be with me in this) is faster speeds for standard calculations. For example, in a project with Geoff Hutchison a few years back I carried out 1000s of single-CPU calculations using Gaussian on a 8-cpu per node cluster. If I had run these in parallel it would have been much slower (see Amdahl's Law) and those CPU hours would not have stretched so far.
Maybe if there were more of these speed tests, it would encourage developers to bring more performance to single-CPU calculations. Well, probably not, but it'll be fun to find out.
Image credit: Paul Townsend on Flickr