[CPMD-list] problem with Wannier

[Yong Zhang]

Hi Axel,

I did not find Alessandro's poster in the archives. But just followed you
hints, the problem seems gone. Thanks a lot.

Best wishes,
Yong



On 12/10/06, Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu> wrote:
>
> On Sun, 10 Dec 2006, Yong Zhang wrote:
>
> YZ> Hi all,
>
> dear yong,
>
> YZ> I am using CPMD 3.11.1, I got a problem with "WANNIER" option.
> YZ>
> YZ>
> YZ> I am running CPMD on a small modecule, say N-methylacetamide, with PBE
> YZ> functional and MT pp, time step=4 a.u.. Everything was fine until I
> added
> YZ> the WANNIER option like this:
> YZ> =========
> YZ>   DIPOLE DYNAMICS SAMPLE WANNIER
> YZ>   2
> YZ> =========
>
>
> yep. this is a known bug in version 3.11.1 which has been reported
> before (see mailing list archives of october 2006). alessandro
> curioni already identified a workaround: either use WANNER SERIAL
> or change the two calls to SET_ORBDIST in the file jrotation.F so
> that the second argument is 1 and not 0 and then recompile. a more
> complete and better parallelizing (especially on BG/L) solution is
> in the works.
>
> [...]
>
> YZ> I am running CPMD on BlueGene/L using 128 CPUs. I also tried IBM p690
> YZ> cluster with 16 cpus, got the same error. Both CP-MD and BO-MD had the
> same
> YZ> error.
> YZ> But the Linux PC with one processor did not make any problem.
> YZ> Is this a bug in the CPMD code or just caused by improper compilation
> or any
> YZ> other reason?
>
> this is a bug in the parallelization of the localization code,
> so it does not show up in the serial execution.
>
> cheers,
>   axel.
>
> YZ>
> YZ> I appreciate your comments.
> YZ>
> YZ> Best wishes,
> YZ> Yong
> YZ>
>
> --
> =======================================================================
> Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
>   Center for Molecular Modeling   --   University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
> tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot.
>
>
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