[CP2K:864] Re: parallel distribution of data

[Nichols A. Romero]

Matt,

I've been trying to track down this error. It seems to be triggered by
SKIP_OPTIMIZATION TRUE. I'm OK for H2O-1024 but the are errors for anything
greater than H2O-2048.

The error messages I get for 2048, 4096, 8192 are not identical, but they
all fail at exactly the same place. CP2K gets as far as printing the OT
parameters and then returns a message related to MPI and/or memory usage.

I managed to take down an entire supercomputer with the H2O-8192!

On Fri, Mar 21, 2008 at 11:24 AM, Nichols A. Romero <naro... at gmail.com>
wrote:

> I think you are right. I have double the number of processors to 1024. It
> will probably be a while before that gets through the queue.
>
>
> On 3/21/08, Matt W <MattWa... at gmail.com> wrote:
> >
> >
> > Well, actually you've got through the 2D distribution routines, so
> > you've now got a different problem;)  I guess this could just be
> > running out of memory (it's an allocation that's failed).  Someone
> > else will have to comment more fully.
> >
> > Matt
> >
> > > Just to follow up. Tried your suggestion of SKIP_OPTIMIZATION TRUE but
> > that
> > > did not work.
> > >
> > >   preconditioner : FULL_KINETIC        : cholesky inversion of T + eS
> > >   stepsize       :    0.15000000
> > >   energy_gap     :    0.20000000
> > >   eps_taylor     :   0.10000E-15
> > >   max_taylor     :             4
> > >
> > >   ----------------------------------- OT
> > > --------------------------------------
> > >  *
> > >  *** 03:21:02 ERRORL2 in cp_fm_types:cp_fm_create processor      0
> > ***
> > >  *** err=-300  condition FAILED at line
> > 169                          ***
> > >  *
> > >
> > >  ===== Routine Calling Stack =====
> > >
> > >             7 make_preconditioner_single
> > >             6 init_scf_loop
> > >             5 scf_env_do_scf
> > >             4 qs_energies
> > >             3 qs_forces
> > >             2 qs_mol_dyn_low
> > >             1 CP2K
> > >  CP2K| condition FAILED at line 169
> > >  CP2K| Abnormal program termination, stopped by process number 0
> > > [0] [MPI Abort by user] Aborting Program!
> >
> > > >
> >
>
>
> --
> 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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