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Clicked A Few Times
|7:44:09 PM PDT - Thu, May 3rd 2012
So, I've been exploring ECCE (and nwchem) in a variety of environments, ultimately for several types of users who can't/won't work at the command line.
The new binaries do seem to fix that openGL problem:
(1) your new binaries worked nicely on a non-virtual CentOS6.2 box (64bit). I connected to the box from my Mac laptop tunneled through "ssh -Y". A few tests of all the gateway components and a nwchem job submission didn't give any errors or messages in the console.
(2) I also installed the new 32bit binaries on a virtual box Ubuntu server (i.e. smaller memory footprint, without the full GUI desktop.) FWIW, the screwed-up ecce menu problem only seems to appear under the Ubuntu "Unity" / GNOME desktop; not in the server version with individual gtk packages installed. I never had to remove appmenu-gtk for the Ubuntu server.
My main task now seems to be understanding how to customize the compute server scripts for our aging PBS cluster.
Oh, and as far as requests go... we've replaced g03 with g09 on our departmental clusters. Although features have been added to g09, all previous g03 input files run under g09. is there a quick-n-dirty way to make a basic "g09 tool", even if the builder just creates the same g03 input file, but allows one to submit it to g09 on the compute server? I understand if you wouldn't want to include that in a public distribution until it was full-featured, but I'd be happy to beta test it for you. I did look into the gensub script, but haven't had time to try to patch it for g09 yet.
Finally, I have had zero success figuring out how to import the results from a gaussian calculation into ecce. Back to the manual...
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