problem on cray-xt

Jun chen... at
Tue Sep 28 09:40:21 UTC 2010

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
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
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


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