[DFTB-Plus-User] grimme d3 dispersion in a MPI version of dftb+

[Bálint Aradi]

Dear Daniele,

> I finally succeed installing the MPI version of DFTB+ 17.1, however I
> am experiencing some strange behaviour of the code. It worked pretty
> well for small organic molecules and carbon structures, however I am
> now trying a geometry optimization for an oxide cluster and the SCC
> is getting crazy. Furthermore, if I use the same code but in serial
> everything works fine for the same oxide cluster.
> 
> Have you experienced some similar behaviour before? Thank you for
> your help,

No, I did not, the two D3-examples in our test suite run fine with both,
the serial and the MPI-parallelised build of the current development
version.

Would you mind to prepare a self containing example demonstrating that
issue, so that I can reproduce it? I would be very interested to have a
look at it before we officially release 18.1. (If you can strip down
your system to something small and still demonstrate the issue, that
would even make my life somewhat easier). Send me the files (or a link
to them) off-list.

Best regards,

Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 801 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20180214/b035dadd/attachment.sig>