[CP2K:763] Re: parallel distribution of data

[Teodoro Laino]

Ciao Nick,
I can run it..
I need to know exactly the setup of your job.. i.e. the amount of  
procs you're using for the H2O-2048..

Teo

On 10 Mar 2008, at 21:00, Nichols A. Romero wrote:

> 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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