[CPMD-list] test calculation problems...

[Axel Kohlmeyer]

>>> "HH" == Holger Hesske <holger.hesske at gmx.de> writes:

HH> Dear CPMD-group,

hello holger,

HH> I´ve installed CPMD 3.7.2 on a SGI OCTANE2 for test purposes. (Just to
HH> become common with..)
HH> The compilation in SGI-ORIGIN scheme doesn´t lead to any trouble and
HH> everything seemed to be ok. But when running simple test calculations, (like
HH> Geometry Optimization on Na-Cl cell or single water molecule) the program
HH> stops

HH> everytime when STRESS became smaller then 1E-05 with following error
HH> message:

HH> ...../DivZero/Overfl trap (core dumped)

HH> This is serious for me, because without a running test, I couldn´t use this
HH> program on the better available computer resources (SGI-ORIGIN´s, CRAY T3E).
HH> Thanks for any advices or help!

the sgi compilers are occasionally optimizing too aggressively.
there is/was a known problem with the file wrener.F, which may be
related to the error you are seeing. please try to recompile wrener.o
without optimization (-O0). if that does not help, you could help
narrowing down the problem by recompiling everything with lower 
optimization (-O2/-O1/-O0). 

also, does the error go away, if you don't compute the stress tensor?
... or change the type of pseudopotential?

hope this helps,
     axel kohlmeyer.

HH> Sincerely 


HH> Holger Hesske
HH> Institute for Inorganic chemistry
HH> TU Dresden
 

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--

=======================================================================
Axel Kohlmeyer       e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.