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

Evgeniy Gromov Evgeniy.Gromov at pci.uni-heidelberg.de
Mon Apr 4 10:42:29 BST 2011

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,

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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