problem on cray-xt

[Matt W]

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