parallel distribution of data

Matt W MattWa... at gmail.com
Fri Feb 29 22:01:33 CET 2008


Hi Nichols,

as Teo says extra details would help.  The slightly esoteric message
indicates that the processor involved doesn't possess the density
matrix block that it thinks it should have.  Is the crash immediate,
do you get an initial density....

It's not a problem with the size of vacuum, but it could be with the
non-periodic boundary conditions.

Matt

On Feb 29, 8:46 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> Hi Nick,
>
> for DFT this is the section you need to check:
>
> http://cp2k.berlios.de/input/
> InputReference~__ROOT__~FORCE_EVAL~DFT~MGRID~RS_GRID.html
>
> in particular distribution_type therein..
> Ciao,
> teo
>
> On 29 Feb 2008, at 21:43, Nichols A. Romero wrote:
>
> > Ciao Teo,
>
> > I cannot find the keyword to do realspace replicated. Can you help?
>
> > On Fri, Feb 29, 2008 at 3:31 PM, Teodoro Laino
> > <teodor... at gmail.com> wrote:
> > Ciao Nick,
>
> > Looks like it is a problem with the new real-space distirbution..
> > can you try
>
> > the realspace distribution -> replicated ?
> > Does it work?
>
> > In case I guess people working on that need an input file (even a
> > fake one) reproducing the same error to debug the problem..
>
> > Thanks Nick!
> > teo
>
> > On 29 Feb 2008, at 21:23, Nichols A. Romero wrote:
>
> >> Hi,
>
> >> We are working on a very large system size ~ 4000 atoms. It is
> >> finite system and
> >> there is about 20 Bohr of vacuum on all sides. (Probably overkill).
>
> >> I think the error that I am receiving has to do with the parallel
> >> distribution of
> >> the data. Would the distribution algorithm fail if there is too
> >> much vacuum perhaps?
>
> >> Here is the error message. BTW, we seem to be able to run the 4096
> >> & 8196 test
> >> cases.
>
> >>   Extrapolation method: initial_guess
>
> >>  *
> >>  *** ERROR in pack_matrix almost there  ***
> >>  *
>
> >>  *** Matrix block not found  ***
>
> >> --
> >> Nichols A. Romero, Ph.D.
> >> DoD User Productivity Enhancement and Technology Transfer (PET) Group
> >> High Performance Technologies, Inc.
> >> Reston, VA
> >> 443-567-8328 (C)
> >> 410-278-2692 (O)
>
> > --
> > Nichols A. Romero, Ph.D.
> > DoD User Productivity Enhancement and Technology Transfer (PET) Group
> > High Performance Technologies, Inc.
> > Reston, VA
> > 443-567-8328 (C)
> > 410-278-2692 (O)


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