Nachdem wir die unter GROMACS auftretenden Fehler in Stanford berichtet haben, steht nun wohl ein optimierter "core" zur Verfügung. Details unten.
Michael.
"Hi,
The new Gromacs work units have a minimum core version of 1.12 so you'll automatically download the new core if you run them. One thing we've tried to do in the new version is, obviously, solve the Client-core communications error that a couple of you reported. The only way we were able to replicate this error was by having the Core_78 core run on a work directory where there were still somehow some Core_65 work files. That issue is fixed now (described below).
Quote:
Please include a check to prevent a download loop. Say after the core has been downloaded three times, then stop the client.
That's an excellent point and we'll put that into the next client. If you're still having the Client-core error with this core, we'll have that client out within a couple days.
Here are changes in 1.12:
- Progress on the work unit is reported.
- Whereas the previous one was built on Gromacs 3.1.2, the new one is built on Gromacs 3.1.4, which has greater scientific capabilities (see
www.gromacs.org/features/revisions.php if interested).
- Checkpointing is now done to a new work file called wudata_xxCP.arc, and done much more frequently.
- If there are 2 consecutive improper terminations of the core (as is the case in a Client-core communications error), then on its next startup the core will go into delete mode and clear out its work files/unit, forcing download of a new unit (if the issue is FreeBSD though, this won't help).
Let us know if you run into any problems.
Thanks,
Guha"
Quote:
This problem occured in FreeBSD with Linux compability, perhaps the Gromacs core does not work there
"I should have thought of this earlier, but for FreeBSD, the cores need to be tagged manually as Linux (see
http://folding.stanford.edu/faq.html#run.FreeBSD). If those steps were done and it still isn't working, let us know.
Thanks,
Guha"
Ob dies für alle WUs gilt, bleibt jedoch erst einmal abzuwarten.
Der neue "core" wird wohl noch einige Tage auf sich warten lassen, da GROMACS-Zusatzcode verfügbar gemacht wurde. Dieser soll nun auch noch eingebaut werden, da er eine weitere Beschleunigung und anderweitige Möglichkeiten eröffnet. Sitzen wir's aus und freuen uns derweil über das morgen hoffentlich pünktlich anlaufende CASP5-Projekt bei DF. 