[Pw_forum] parallelization issue
giannozz at nest.sns.it
Fri Oct 22 12:32:31 CEST 2004
On Friday 15 October 2004 10:50, Giacomo Saielli wrote:
> I wonder if the comments of paragraph 7.4 of espresso manual v 2.1,
> parallelization issue of pw.x, apply also for the cp.x module.
they mostly apply to cp.x as well. Of course there is no k-kpoint
parallelization in cp.x. I am not sure about the status of NEB image
parallelization in cp.x.
> ecutwfc = 30.0,
> ecutrho = 180.0,
25 and 100 Ry for C, N, H should be enough
> A test CPMD run with cp.x takes about 50 hours of total cpu
> (16 procs on IBM SP4 at CINECA, all PE of the same node)
> for 100 steps [...]. The question is if this numbers sounds
> correct to you, for this system size
1800 s/time step seems to me way too large for a system like
yours. You can find reference CPU times on a SP3 here:
Divide by 2 or 3 to get an estimate for SP4.
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
Piazza dei Cavalieri 7 I-56126 Pisa, Italy
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