[CP2K:719] Re: parallel distribution of data
Nichols A. Romero
naro... at gmail.com
Fri Feb 29 21:23:47 UTC 2008
Thanks for all the help. I would need to ask permission from the user before
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
It has nothing to do with periodicity.
Have others been able to run the 4096 & 8192 water benchmarks with
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.
> 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.
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