[molpro-user] Problems with a large eom-ccsd calculation
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
Dr. Evgeniy Gromov
Im Neuenheimer Feld 229
E-mail: evgeniy at pci.uni-heidelberg.de
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