[CP2K:722] Re: parallel distribution of data

[Nichols A. Romero]

Guys,

I've been doing some testing with the some of the standard benchmarks cases.
H2O-1024, 2048, 4096, etc.

H20-1024 runs with the distributed and replicated. H2O-2048 runs only with
the replicated.

Can someone else try to run the H20-2048 with the distributed data algorithm
to see if they get that same error?
It happens right after initial guess, before the OT starts.

 *
 *** ERROR in pack_matrix almost there  ***
 *

 *** Matrix block not found  ***



On Fri, Feb 29, 2008 at 5:31 PM, Matt W <MattWa... at gmail.com> wrote:

>
> 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)
> >
>


-- 
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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