[CP2K:2858] Re: problem on cray-xt

Jun Cheng chen... at gmail.com
Wed Sep 29 16:20:09 UTC 2010

Hi Matt,

Many thanks for the reply.
Calculations require BASIS_SET NONE in our method although giving a basis
set may hardly change our results in practice.
In fact, I have used BASIS_SET NONE for a ghost H atom for many other
calculations without any problem. For example, I am currently running a
MIXED  type calculation in which one of components is exactly the same
system I posted. The job is running ok, but if I increase the CPU numbers I
get the error message. I am lucky to get this job running without
understanding what is going on, just have to bear with a slower
calculation.  More problematic is that I am not lucky enough to get another
similar job running.
Any other suggestions?


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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