[Pw_forum] no scf started for huge system

[Ludwig, Stephan]

Hello,

thank you for your reply. 

Can you please explain what you mean with distributing plane waves across processors and maybe how to achieve this.

It would be very nice.



Thanks and regards



Stephan

-----Original message-----
From: Paolo Giannozzi <p.giannozzi at gmail.com>
Sent: Thursday 9th July 2015 13:37
To: PWSCF Forum <pw_forum at pwscf.org>
Subject: Re: [Pw_forum] no scf started for huge system



On Thu, Jul 9, 2015 at 12:38 PM, Ludwig, Stephan <stephan.ludwig at pi1.physik.uni-stuttgart.de <mailto:stephan.ludwig at pi1.physik.uni-stuttgart.de> > wrote:
 
Kohn-Sham Wavefunctions 7508.34 Mb ( 935488, 526)

 NL pseudopotentials 20098.38 Mb ( 935488, 1408) 

Auxiliary wavefunctions 30033.37 Mb ( 935488, 2104)


You are trying to run a job with 935488 plane waves, 526 bands, 1408 projectors, PER PROCESS. These are sensible numbers for a 250-atom unit cell, but you have to run such a job in parallel, distributing plane waves across processors (something that you are clearly NOT doing)

Paolo
-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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