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

[Manhui Wang]

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