| 11:15:37 AM PDT - Fri, May 4th 2012 |
|
Thanks for the update Don and confirmation that OpenGL seems to be straightened out now.
As far as compute server registration, it can be a bit tricky. I assume you found our documentation at http://ecce.pnl.gov/using
There is a compute server registration PDF in the "Related Documents" box. Seems like just as valuable as that is looking at the files in $ECCE_HOME/siteconfig/CONFIG-Examples. We have the "ecce -admin" application for registering compute servers, but I woud personally only use that for simple workstations that don't use a batch queue scheduler.
As far as G09, as you may know EMSL is not allowed to run versions of Gaussian since we were put on the Gaussian blacklist many years ago now. Gaussian 98 was actually the last version we had here and it was another ECCE site that helped with the Gaussian 03 registration! I can probably assist you with this in the next couple weeks as far as getting some templates in place to do a basic Gaussian 09 launch (it might be as easy as tweaking the $ECCE_HOME/scripts/gensub script to fool it into launching g09 when it thinks you are running g03 in ECCE). Then we can figure out whether there are other changes to the input and output for the latest Gaussian that ECCE needs to account for in order to work properly. I'm not much worried about "full-feature" support since our Gaussian registratrion is pretty simplistic anyway. I'd just like to verify that ECCE can do setup and output parsing for basic Gaussian 09 jobs before making it more widely available. I know that Gaussian strives for consistency between input and output files between versions because there is so much software that depends on that. I do remember at one point they changed how an important property was output (can't remember if that was 94->98 or 98->03) and we had to make changes for that in ECCE. If you look in the $ECCE_HOME/scripts/parsers directory you can see all the scripts used to parse code output. Looking at the gaussian* files, I see that geometry step (trace) format changed between 94 and 98 and the molecular orbital output must have changed between 98 and 03. Other than that it looks pretty stable. Anyway, we'd love to get basic support for G09 in ECCE and would appreciate your help in doing that.
Gary
|