[molpro-user] Problems with a large eom-ccsd calculation

Evgeniy Gromov Evgeniy.Gromov at pci.uni-heidelberg.de
Mon Apr 4 12:55:54 BST 2011


I attached wrong files in the previous email. Here are the correct
input and output files. In addition I removed all the MO vectors in
the output to make the size smaller.

Best regards,

Manhui Wang wrote:
> Dear Evgeniy,
> Could you please provide the inputs/outputs? I will see whether I can
> reproduce the problem firstly.
> Thanks,
> Manhui
> Evgeniy Gromov wrote:
>> Dear Molpro Community,
>> I faced problems when running a large eom-ccsd calculation (466 MOs,
>> no symmetry) with molpro2010.1 in parallel (MPI-2). The calculation
>> crashed after the CCSD (ground state) step had been done. No error
>> message was present in the output. In the err file there is the
>> following diagnostic (though unclear to me):
>> ERROR in twosided_helpga_locate_server: over range! ilo=1,ihigh=148114575
>> Any idea what can be the problem.
>> Well, it seems to relate to helper process. I suspect that in the case
>> of GA it would work, although there might be some other problems.
>> Just in case the same run with 296 MO (another basis set) ran fine.
>> Also, I would like to thank Manhui for the response to my previous post:
>> "Is there always a helper process in parallel calculations with 
>> molpro2010.1 ?"
>> Best regards,
>> Evgeniy

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

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

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