[molpro-user] Error prior to EOM-CCSD iterations (failure in dsyev , The problem occurs in diag2)

[Evgeniy Gromov]

Hi Jeff,

Thanks for your response. I attach the CONFIG file for the build info.
Regarding BLAS, MKL was used. To run with Netlib should I recompile
the code with -noblas option?

Best regards,
Evgeniy

Jeff Hammond wrote:
> You probably want to provide build info and BLAS details.  I don't
> know what info=4 means for dsyev but such errors are frequently caused
> by build misconfiguration.  Barring that, it might be a bug in an
> optimized library.  Running with pure Netlib is a useful debugging
> exercise.
>
> Jeff
>
> On Wed, Jul 31, 2013 at 4:59 AM, Evgeniy Gromov
> <Evgeniy.Gromov at pci.uni-heidelberg.de>  wrote:
>> Dear Developers and Users of Molpro,
>>
>> I encountered a problem when trying to do a EOM-CCSD calculation.
>> The calculation crashes just prior to starting EOM-CCSD iterations:
>>
>>   EOM-CCSD FOR    5 EXCITED STATES OF SYMMETRY 4    STATE(S)  1  2  3  4  5
>>
>>
>>   Number of N-1 electron functions:             121
>>   Number of N-2 electron functions:            7381
>>   Number of singly external CSFs:             11659
>>   Number of doubly external CSFs:         548182490
>>   Total number of CSFs:                   548194150
>>
>>   Iter. Vector     |HC-EC|         E_new-E_old   Excitation energy Total
>> energy
>>
>>   info=                     4
>>   ? Error
>>   ? failure in dsyev
>>   ? The problem occurs in diag2
>>
>> I would appreciate very much any help/ideas how to get it over.
>> Many thanks!
>>
>>
>> Best regards,
>> Evgeniy
>>
>> --
>> _______________________________________
>> Dr. Evgeniy Gromov
>> Theoretische Chemie
>> Physikalisch-Chemisches Institut
>> Im Neuenheimer Feld 229
>> D-69120 Heidelberg
>> Germany
>>
>> Telefon: +49/(0)6221/545263
>> Fax: +49/(0)6221/545221
>> E-mail: evgeniy at pci.uni-heidelberg.de
>> _______________________________________
>>
>>
>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>
>
>


-- 
_______________________________________
Dr. Evgeniy Gromov
Theoretische Chemie
Physikalisch-Chemisches Institut
Im Neuenheimer Feld 229
D-69120 Heidelberg
Germany

Telefon: +49/(0)6221/545263
Fax: +49/(0)6221/545221
E-mail: evgeniy at pci.uni-heidelberg.de
_______________________________________



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