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Re^3: Erroneous hessian with PCM.

Alex Granovsky
gran@classic.chem.msu.su


Hi Pavel,

thanks for the input. We were able to reproduce the problem and hope to fix this bug in several days.

Thanks so much for bug report.

Regards,
Alex

On Sun Oct 31 '10 5:20pm, Pavel Strashnov wrote
-----------------------------------------------
>Dear Alex,
>Thank you for your reply.
>All calculations were performed on skif-mgu cluster (http://www.parallel.ru/cluster/actual.htmlhttp://www.parallel.ru/cluster/actual.htmlhttp://www.parallel.ru/cluster/actual.htmlhttp://www.parallel.ru/cluster/actual.html).
>Assuming possible malfunction of hardware I have repeated calculation using the same input file with the same number of cores but in another queue. The problem was reproduced completely. If I can do some test calculations, please tell me.
>Exact input file is attached.
>Best regards,
>Pavel.

>On Sun Oct 31 '10 2:52pm, Alex Granovsky wrote
>----------------------------------------------
>>Hi Pavel,

>>if you look into bad output file, you'll find that almost all
>>$vib groups contain zeros instead of some meaningful data.
>>In overall, this output looks really strange.

>>This is definitely a bug, however, this could be either
>>some hidden bug in Firefly, or, alternatively, the bug
>>caused by the hardware malfunction on one of the nodes.

>>Could you please provide the exact input file for our analysis
>>and verification? In addition, what was the cluster
>>used for calculations?

>>Regards,
>>Alex Granovsky
>


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