Sunday, 15 December 2013

QM Speed Test: ERKALE

I've checked in the first results from the speed test: ERKALE, an open-source QM package by Susi Lehtola. You can find full details at but here's the summary:


QM PackageTime (min)Stepsper step Total EHOMOLUMO
erkale810 909 -644.67570139 -0.353712 0.074269

QM PackageTime (min)Stepsper step Total EHOMOLUMO
erkale933 5816.1 -686.49566820 -0.260899 -0.064457

ERKALE is a very interesting project as it shows how the existing ecosystem of open source QM and maths libraries can be exploited as part of a modern QM package. But is it fast or slow? Who knows - we'll have to measure some more programs first...

Feel free to play along by forking the project and checking in your own results.

Note to self: The ERKALE version tested was SVN r1013 (2013-10-21). I had to do an extra single point calculation afterwards to find out the energy of the HOMO/LUMO. This time was not included in the assessment (as it shouldn't really have been necessary).


Michael Banck said...

Great start!

I had a look at ERKALE now and packaged it for Debian. What I noticed when rerunning your calculations is that it appears to use OpenMP parallelization when building by default, and also during runtime.

Did you run the tests with OMP_NUM_THREADS=1, this is not clear from the input files you provided.

Noel O'Boyle said...

I didn't set OMP_NUM_THREADS. There is an erkale executable, and an erkale-omp one. I used the former which ldd says is not linked against libgomp. Looking at the automagic compile+download script, it seems that it builds both a parallel and serial version.

Michael Banck said...
This comment has been removed by the author.
Michael Banck said...

I have now posted results for PSI4, MPQC and NWChem using the default Debian packages (and a backport for PSI4), as well as (newly packaged) Erkale HF results for reference here: