[molpro-user] Number of CPUs on NERSC ?

[Neeraj Rai]

Well...it probably depends on system (# of e and # of bases) you are trying
to investigate.

2010/2/11 <eurisco1 at pochta.ru>

>
> Dear Molpro Users and Developers,
>
> Would you allow to ask necessary questions?
>
> How much CPUs do you recommend to run geometry optimization (analytical
> gradients) with energy calculation by using method QCISD(T) ?
>
> How much CPUs do you recommend to run geometry optimization (analytical
> gradients) with energy calculation by using method  CASSCF?
>
> How much CPUs do you recommend to run energy calculation (single point) by
> using method QCISD(T) ?
>
> How much CPUs do you recommend to run energy calculation (single point) by
> using method  CASSCF?
>
> If job is submitted on NERSC supercomputer (on jacquard with
>
> cpu : P4 2205.030 MHz
> FC : mpif90
> FCVERSION : 3.2
> BLASLIB : -L/usr/common/usg/acml/3.6.0.I8/pathscale64_int64/lib -lacml_mv
> -lacml
> )
>
> Is there any difference Molpro 2008.1 and Molpro 2009.1 ?
>
>
> Sincerely,
>
> PhD student Oleg B. Gadzhiev
>
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> _______________________________________________
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> Molpro-user at molpro.net
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>
>


-- 
Regards,
Neeraj.
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