[ase-users] Mismatch of Atoms objects performing MinimaHopping

[Tristan Maxson]

Can you put GPAW in debug mode so we can actually see what happened to make
GPAW think the atoms are mismatched?  Also how is your GPAW compiled etc?

On Mon, Jan 16, 2017 at 10:41 AM, Sascha Thinius via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> Dear all,
>
> I am performing MinimaHopping with GPAW calculator.
> The code works well for one node. If I use more than one node, I got the
> following error:
>
> rank=27 L25: ValueError: ('Mismatch of Atoms objects.  In debug mode,
> atoms will be dumped to files.', array([16, 17, 18, 19, 20, 21, 22, 23, 24,
> 25, 26, 27, 28, 29, 30, 31, 32,
> rank=27 L26:        33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45,
> 46, 47, 48, 49,
> rank=27 L27:        50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62,
> 63]))
> GPAW CLEANUP (node 27): <type 'exceptions.ValueError'> occurred.  Calling
> MPI_Abort!
>
> See more in output. The output is trucated except the last step because of
> file size. So far it looks like something goes wrong with MPI.
>
> This error ouccurs in the second MD-step (md00001.log and qn00001.log) are
> looking good.
>
> I appreciate any advice.
> Thanks for help.
>
> Sascha.
>
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20170116/4de07158/attachment.html>