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

Manhui Wang wangm9 at cardiff.ac.uk
Tue Apr 5 10:06:48 BST 2011

Dear Evgeniy,

I can't see the error you mentioned with MPI-2 Molpro2010.1 PL20 so far.
I tried your input without any modification first, and it failed
immediately because you have not set memory in input (the default is
only 8MWord). I have added


in input, it appears to work fine so far (still running).  Could you
please try the new input on your side?

Best wishes,

Evgeniy Gromov wrote:
> Manhui,
> 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,
> Evgeniy
> 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

Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK

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