parallel distribution of data

[Matt W]

Engaging brain a bit harder (it is Friday night here) a possible cause
is an overflow in the routine pair2int (realspace_task_selection, line
72)...but I hope not.

If any processor writes res as negative then this is the problem...

Matt

On Feb 29, 9:23 pm, "Nichols A. Romero" <naro... at gmail.com> wrote:
> Guys,
>
> Thanks for all the help. I would need to ask permission from the user before
> I can
> post the input file. He is gone for the day already though. It is also very
> large and we should
> try to reproduce the error with something much smaller. At the moment, 4096
> & 8192 water
> benchmark input file (from the CP2K test cases) suffers from the same error
> message.
> It has nothing to do with periodicity.
>
> Have others been able to run the 4096 & 8192 water benchmarks with
> distribution_type distributed?
> If so, then maybe it is something that is computer specific. A much smaller
> test case, of 3x3 water
> molecules ran without a problem. I've also run some other calculations in
> the 2000 atom range.
>
> To answer Matt's, questions I don't know. I will run again to find out.
>
> Teo, I will work on the replicated case and get back to you.
>
>
>
> On Fri, Feb 29, 2008 at 4:01 PM, Matt W <MattWa... at gmail.com> wrote:
>
> > 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)
>
> --
> 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)