Help understanding file structure of NWChem
Just Got Here
12:08:40 PM PDT - Mon, Sep 29th 2014
Hi,

I am trying to understand what the files contain and when they are updated in the permanent directory so that I can run timing tests on NWChem (and have it run the same the same multiple times). Though I have figured out from the documenmtation some of what I want to know is there a summary page describing the filenames, what they contain, how/when they are modified and how they effect restart? For example, *.drv.hess, *.hess, *.db, *.movecs, *.nmodes, *.fd_ddipole?

Thanks,
Bill

Gets Around
12:22:10 PM PDT - Mon, Sep 29th 2014
Hi Bill,

I don't think there is any explicit, independent documentation. I have learned something about some of these files by reading the source code and trying to reproduce interfaces to them. One of these days I mean to build a platform independent interface for .db files. A while ago I built a platform independent interface for .movecs files: https://github.com/mattbernst/nwflask/blob/master/chemnw/movecs.py

It's not really a document, but it's heavily commented, including notes about the historical evolution of the file structure. I wrote it because I had some old NWChem jobs lying around, some generated with version 4.0 on SGI machines. Unlike the mov2asc and asc2mov program, this translator can do exact binary conversions and will automatically handle 64/32 bit, big-endian/little-endian data encoding issues. It will even let you convert old (pre-4.1) .movecs files to the format used by modern NWChem -- basically just adding an additional value that later files expect.

Forum Vet
1:46:03 PM PDT - Mon, Sep 29th 2014
Quote:Wdlaidig Sep 29th 11:08 am
Hi,

I am trying to understand what the files contain and when they are updated in the permanent directory so that I can run timing tests on NWChem (and have it run the same the same multiple times). Though I have figured out from the documenmtation some of what I want to know is there a summary page describing the filenames, what they contain, how/when they are modified and how they effect restart? For example, *.drv.hess, *.hess, *.db, *.movecs, *.nmodes, *.fd_ddipole?

Thanks,
Bill


Bill
We do not really have a documentation page that describes the file uses in NWChem. We will try to create one soon.
Thanks for pointing this out.

Cheers, Edo


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