[gpaw-users] mpi-problem

[Jens Jørgen Mortensen]

On Fri, 2011-01-21 at 09:03 +0100, Torsten Hahn wrote:
> 
> Am 20.01.2011 um 16:13 schrieb Jens Jørgen Mortensen:
> 
> > On Thu, 2011-01-20 at 12:18 +0100, Torsten Hahn wrote:
> >> 
> >> Am 20.01.2011 um 11:59 schrieb Jens Jørgen Mortensen:
> >> 
> >>> On Thu, 2011-01-20 at 10:09 +0100, Torsten Hahn wrote:
> >>>> Dear Jussi,
> >>>> 
> >>>> i attached a minimum example which shows the problem. The error
> >>>> occurs in most cases right after the first scf-cycle is finished
> >>>> during structure optimization.
> >>> 
> >>> On how many cores do you run this calculation?
> >>> 
> >> 
> >> 
> >> 32 cores
> > 
> > It also fails for me on 32 cores.  I haven't found the bug, but I have
> > discovered that the code crashes while it is calculating the forces.  I
> > also found that if I comment the line "setups={None:'hgh'}" it seems to
> > work.  Could you check that this works for you also?
> > 
> > Jens Jørgen
> > 
> > PS: What is the reason you want to use HGH pseudopotentials?
> 
> If i do not use 'hgh' pseudopotentials it seems to work.
> 
> I investigated a bit further. The code breaks with ncores >= 8. For me this looks like a race condition. Should we open a ticket for this ?

No - it should be fixed now in the development version of GPAW.  Thanks
for reporting this problem.

Jens Jørgen

> There was no special reason for using this. I looked only for a way to have a reasonable 'fast' way to look if the rest of the calculation script (not send to this list) works and i therefore looked for a low-end setup.
> 
> Best,
> Torsten.
> 
> 
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