[CPMD-list] test calculation problems...

[Holger Hesske]

Dear CPMD-group,

I´ve installed CPMD 3.7.2 on a SGI OCTANE2 for test purposes. (Just to
become common with..)
The compilation in SGI-ORIGIN scheme doesn´t lead to any trouble and
everything seemed to be ok. But when running simple test calculations, (like
Geometry Optimization on Na-Cl cell or single water molecule) the program
stops
everytime when STRESS became smaller then 1E-05 with following error
message:

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

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

Sincerely 


Holger Hesske
Institute for Inorganic chemistry
TU Dresden
 

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