How to open/import NWchem ecce output?

From NWChem

Viewed 1039 times, With a total of 0 Posts
Jump to: navigation, search

Just Got Here
Threads 1
Posts 1

Update: please see below.

so after some hours I was able to get ECCE running on my Ubuntu VM machine since with normal setup it crashed while opening builder/viewer. Compiled it and now it's running almost fine, although the periodic table won't open (anyone know why? getting no error here - EDIT: after switching to "vertical layout" the periodic table does open too...).

But now I wanted to open an NWChem output file. Ecce output was specified with "ecce_print ecce.out". However I cannot open the file in the viewer, which strangely enough looks exactly like the builder, is there a difference?
So after a while I found I need to "import" the file rather than opening it, but there's no option for that. I've looked into manuals and everything but I cannot find the solution.

What I've noticed is that every manual which shows pictures of the viewer has a bar with "file, edit, options,..." on the top, which I got not. Maybe the option I need is in there? How can I make that bar appear?

I'm sorry if those are dumb questions, but I don't have many experience with Linux and having a very hard time finding a good way for reading my NWChem outputs...

Thanks for your help!

EDIT: ok so I found out how to open my calculations. I see the right structure and I see a summary. However it looks like this for a DFT optimization using NWChem 6.6: output instead of something like described in the manual: summary

Same for other calculations I did. I guess my ecce output files are bad?
Edited On 3:15:49 PM PDT - Mon, May 2nd 2016 by Densva

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

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

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