ECCE gives no properties with ecce formatted nwchem output

From NWChem

Viewed 1429 times, With a total of 9 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 13
Posts 35
I compiled the latest version of ecce and when I load the ecce output from an nwchem job I don't get to see any properties except the calculation summary. I don't get the job properties (vibrational frequencis, geometry trace, etc.) from any job. The perl parsers in $ECCE_HOME/scripts/parsers seem to be working okay (i.e. - if I run nwchem.vibfreq < ecce.nwchem.out I get output that looks okay) and there are no errors that show up in the log. I've even tried using the binary from a very similar system that does display the properties and it installs correctly and runs without errors, but still doesn't display any job properties.

Is there some way I can log more information when ecce starts? The only time anything ever goes to stdout is when the apache server starts and that appears to be normal. Any thoughts?

Gets Around
Threads 14
Posts 110
Logging
You can enable ECCE_RCOM_LOGMODE in apps/siteconfig/site_runtime and apps/siteconfig/RemoteServer/site_runtime, which I think should give you messages as the file is read (it does on my system).

Clicked A Few Times
Threads 13
Posts 35
Thanks, Ohincha. That was helpful. For some reason, the ecce parser is identifying my jobs as MetaDyn rather than NWChem. I can't figure out what script actually identifies what kind of job was run. Do you happen to know which script does that identification?

Gets Around
Threads 14
Posts 110
No idea, but you might want to dig around in /apps/scripts -- hopefully it's provided there rather than being hardcoded...

UPDATE: looking at your earlier post I can see that you've obviously poked around in this directory already. Hopefully Gary will come along at some point and point us in the right direction.
Edited On 12:40:45 AM PDT - Tue, Apr 28th 2015 by Ohlincha

Gets Around
Threads 14
Posts 110
I got frustrated with the inability to open gaussian 09 files in ECCE and ended up solving it (mostly): http://verahill.blogspot.com.au/2015/06/610-importing-g09-output-files-into.html

The key was to look in apps/data/client/cap/ and XML/edml files there.

Maybe it will be of help in your case too.

Clicked A Few Times
Threads 13
Posts 35
Quote:Ohlincha Jun 4th 5:06 am

Maybe it will be of help in your case too.


Thanks for the reference. I'll have to wait until the no builder issue is sorted out before I can try again.

Gets Around
Threads 14
Posts 110
Looking at your previous posts I know you sorted out the freetype issue. What's the issue you're referring to re 'no builder issue'?

Clicked A Few Times
Threads 13
Posts 35
This one: Problem Opening ECCE Builder

Gets Around
Threads 14
Posts 110
Odd. When I compile it ECCE works fine for me on all my systems (nvidia, nvidia-legacy or intel). The binaries don't work, but that's been the case on and off for a variety of distros; however, if you compile ECCE yourself it /should/ work.

Either way, there'll be no official fix -- as far as I understand ECCE isn't actively developed at the moment. It'll be up to us users to work these things out and sharing our fixes.

Clicked A Few Times
Threads 13
Posts 35
Quote:Ohlincha Jul 10th 10:28 am
Odd. When I compile it ECCE works fine for me on all my systems (nvidia, nvidia-legacy or intel). The binaries don't work, but that's been the case on and off for a variety of distros; however, if you compile ECCE yourself it /should/ work.

Either way, there'll be no official fix -- as far as I understand ECCE isn't actively developed at the moment. It'll be up to us users to work these things out and sharing our fixes.



Recompliling after the upgrade fixed the problem with builder not opening and the mismatched jobtype identification on one machine. Haven't tried it with the other yet, but I'm optimistic.

That's too bad that there won't be more development. After a quick glance at the terms of the license agreement, it seems like it'd be okay to copy the latest version of ecce to a github repo and actually distribute modified versions with your patch script and updated locations for the freetype library locations.


Forum >> ECCE: Extensible Computational Chemistry Environment >> General ECCE Topics



Who's here now Members 0 Guests 0 Bots/Crawler 1


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC