01 June 2012

169. ECCE (PNNL/EMSL) and documentation

The title makes it sound like this is going to be a very dry and boring post, but that's not the intention.

Any current or fledgling user of ECCE will probably agree with me when I say that ECCE is somewhat under-documented (there are practical and understandable reasons for this. Besides, no-one like writing documentation). Most of the documentation which does exist is written for earlier versions of ECCE which used a different work flow. Other features are completely undocumented or actually finding the information is difficult.

As it turns out a lot of the technical documentation is to be found in the ecce-6.3/apps/siteconfig/ directory as many of the settings files are self-documenting. Another thing that has been pointed out to me is that the release notes are paid extra attention to because of the lack of a large, coherent body of documentation.

In particular look at:
Some minor settings you mostly won't have to bother with. You may want to look at the OPENGL settings though.
Also, if you're trouble-shooting you can uncomment the ECCE_RCOM_LOGMODE line

# send remote communications output to the console for diagnosing problems

This allows ECCE to echo every remote command it executes.

A treasure trove of ideas and information. Anything you set here will be the default. Defaults can be overriden in the site-specific CONFIG.<> files. It's a judgement call whether to put a specific setting here or in the CONFIG.<> files. Personally, I always change to

NWChemCommand {
  mpirun -n $totalprocs  $nwchem $infile > $outfile
as a default setting here.

Editing this can allow you to adapt to restrictions in what kind of shells you can run on the remote site or node. The documentation here is a bit iffier.

Examples of configurations, as the name would suggest. It could do with an overview of the different sites and situations in the README file though.

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