[gmx-developers] blowing up

Mark Abraham Mark.Abraham at anu.edu.au
Wed Feb 25 08:43:06 CET 2009


It's been clear to me for years now, that the actually-quite-helpful 
GROMACS diagnostic messages after algorithms die are next to useless in 
the hands of a beginner. They don't have the maturity/judgement to 
realise that an error message like "This usually means your system is 
exploding, if not, you should increase table-extension in your mdp file 
or with user tables increase the table size" actually applies to them. 
We're seeing scores of people using GROMACS, largely from Asian 
countries, apparently without someone else in the lab to consult on such 
issues. The day of master-apprentice learning of computational chemistry 
seems to be behind us.

We have an Errors page on the wiki, with at least stubs discussing how 
and why such errors arise, linking back and forth to the kind of 
information people will want next. I'm all for not making "permanent" 
hyperlinks to transient destinations, however this strikes me as an 
exception. Can we consider embedding 
http://wiki.gromacs.org/index.php/Errors into these messages?


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