[Pw_forum] Graphene phonon calculations too slow
lorenzo.paulatto at impmc.upmc.fr
Wed May 25 19:13:34 CEST 2016
On Wednesday, 25 May 2016 15:13:28 CEST Abualnaja, Faris wrote:
> Any suggestions on how to speed up the process and if I am missing
> something?! Thank you in advance for all your kind help and time.
1. try using the last version of QE, 4.3 is quite an old one.
2. did you check the scaling of the phonon run with the number of CPUs?
Sometimes adding more CPUs does not make the calculation faster, and could
actually make it slower, this is especially true for phonon
3. are you using pools to improve scalability? you can use as many pools as
there are k-point in the pw calculation (-npool option)
4. you can do several phonon calculations at the same time, using the startq
and lastq options, it is better to run them with different values of outdir
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
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4 place Jussieu 75252 Paris Cédex 05
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