[molpro-user] Number of CPUs on NERSC ?

[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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