[Pw_forum] Speeding up the calculations
bipulrr at gmail.com
Mon Aug 16 12:12:37 CEST 2010
Thanks for your suggestion.
Just few more things.
1. in GRID_examples, its in 4.2 version examples only. But I think its just
a script, and it will work with older versions of espresso's also. Is it so
or it will working with espresso 4.2.1 only?
2. With your personal experience, is libraries like scalapack, FFTW increase
the calculation speed (the phonon calculation especially)
> > You can try Small Displacement Method ( see http://
> > www.homepages.ucl.ac.uk/~ucfbdxa/<http://www.homepages.ucl.ac.uk/%7Eucfbdxa/>) which has different idea than
> > DFPT.
> not necessarily a better idea, though
> > I am mainly doing Phonon calculation, which generally is time
> > consuming ( even in parallel). I just want to know if there is any
> > possible way to speed up the calculations
> use a good compiler and machine-optimized mathematical libraries; use
> a parallel
> computer with fast interconnects; read the user guide about
> parallelization; see
> also in examples/GRID_example how to split phonon calculations
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> Pw_forum mailing list
> Pw_forum at pwscf.org
Dr. Bipul Rakshit
S N Bose Centre for Basic Sciences,
Kolkata 700 098
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