problem on cray-xt

Jun chen... at gmail.com
Fri Oct 1 11:17:17 CEST 2010


The problem seems go away now. The trick is to hide the ghost H atom
in the middle of coordinates, not in the front. Really don't
understand how this can make a difference.

Jun

On Sep 30, 5:19 pm, Jun <chen... at gmail.com> wrote:
> Thank you so much for your efforts, Matt.
> I will try my luck to see if I can get the job run just by playing
> with some input settings.
>
> Cheers,
> Jun
>
> On Sep 30, 4:51 pm, Matt W <mattwa... at gmail.com> wrote:
>
> > Hi Jun,
>
> > >  More problematic is that I am not lucky enough to get another
> > > similar job running.
> > > Any other suggestions?
>
> > Not much help, but executables from last year (Jun 20 2009 with
> > pathscale comp and Oct 29 2009 GCC) work. Unfortunately as they're
> > static builds it's not so easy to see what libraries might have
> > changed.
>
> > I tried GCC and PATHSCALE, and downgrading libsci to xt-libsci/10.2.1
> > with the current source but no joy.
>
> > Matt
>
> > > Cheers,
> > > Jun
>
> > > On Wed, Sep 29, 2010 at 3:24 PM, Matt W <mattwa... at gmail.com> wrote:
> > > > Hi Jun,
>
> > > > I can reproduce this problem on xt-6 (CVS of Mon Jul  5 11:54:19 BST
> > > > 2010).
>
> > > > Giving the ghost atom a basis set gets rid of the problem (changing
> > > > BASIS_SET NONE -> DZVP-MOLOPT-SR-GTH).  So some piece of code
> > > > somewhere is trying to get a basis set for the H1 atom type and not
> > > > finding it.  What bit of code that is I don't know.
>
> > > > Cheers,
>
> > > > Matt
>
> > > > On Sep 28, 10:40 am, Jun <chen... at gmail.com> wrote:
> > > > > Dear all,
>
> > > > > Initially, I got the following error message for a newly set-up input
> > > > > files on cray-xt6,
> > > > > {    3,    5}:  On entry to DSTEQR parameter number  -31 had an
> > > > > illegal value
>
> > > > > Since that input file is quite complicated, I cut it down and
> > > > > represent
> > > > > the problem using a simpler input file, as uploaded (err.inp).
> > > > > Sometimes, the
> > > > > error message changed just with small changes of input (really not
> > > > > important change) or changes of numbers of cpus. I also got NaN error
> > > > > during scf runs (mostly at the first step). If using DIIS minimizer
> > > > > for OT, "singular diis matrix"
> > > > > can also appear. Strangely, I can get some testing jobs run
> > > > > occasionally
> > > > > by just decreasing the numbers of cpus or changing the order of atom
> > > > > coordinates in input file.
>
> > > > > CP2K on cray-xt6 was built with GCC 4.4.4, Cray MPT 5.0.2, FFTW 3.2.2
> > > > > and Cray Libsci 10.4.6. The problem persists on cray-xt4 with the same
> > > > > compilation setting.
> > > > > Hope some of you can reproduce the error, any suggestions will be
> > > > > appreciated.
>
> > > > > Regards
> > > > > Jun
>
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