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Testing the Firefly v.8 RC build #7317 against v.7.1.G build #5618 in NT MPICH SMP variant

Serge Pisarev
serge@org.chem.msu.su

Task: MP2/aug-cc-pVDZ optimization followed by hessian calculations.

Command line arguments: -i <*.inp> -o <*.out> -stdext -f -p -r -np 8 -t \Work\

Some comments:
** 8RC was crashed in SCF calculations over two tasks (NC-CB and NC-CC), while 71G is Ok.
** The imaginary frequency found by 8RC in NO-CC task is not reproduced by 71G calculations.
** In the tasks terminated normally (not in archive) the overall processor utilization is slightly greater for the 8RC than that for 71G.


With best regards:

-- Serge A. Pisarev
Institute of Physiologically Active Compounds,
Russian Academy of Sciences.
serge@org.chem.msu.su

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