[gpaw-users] ValueError: Davidson eigensolver does not support band parallelization?

[Ask Hjorth Larsen]

Hello Pu

Unfortunately there's a bug in the IO code so that the eigensolver
information is not saved in the gpw file, which I reported to the list
recently.

When using PW mode and rmm-diis which supports band parallelization,
then saving and restarting, it reverts to davidson and crashes.
Specify eigensolver='rmm-diis' when restarting to avoid the error.
It's a bit unfortunate that the standard tutorial examples don't work,
but really it is the IO code which should be fixed.

JJ (CC'd), are you sure we shouldn't fix this now before it generates
too much confusion?

Best regards
Ask


2014-07-07 14:56 GMT+02:00 Pu ZHANG <puzhang0702 at gmail.com>:
> Hi, all!
>
> When I run the tutorial example Structure optimization (see
> https://wiki.fysik.dtu.dk/gpaw/tutorials/H2/optimization.html), I get some
> error. From the error messages I can see something like:
>
> ****************************************************************************
> * hwloc has encountered an out-of-order topology discovery.
> * An object with cpuset 0x0000000a was inserted after object with 0x0
> * Please check that your input topology (XML file, etc.) is valid.
> ****************************************************************************
>
> librdmacm: Fatal: no RDMA devices found
>
> ValueError: Davidson eigensolver does not support band parallelization.
> This calculation parallelizes over 2 band groups.
>
> Besides, I attach the error log with the email.
>
> I just copied the script from the tutorial. Is there anything wrong with the
> eigensolver?
>
> Thanks!
>
> Best regards, Pu Zhang
>
> --
> Postdoc
> The group of Structured Electromagnetic Materials
> Department of Photonics Engineering
> Technical University of Denmark
> Ørsteds Plads, Building 345v, 166
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