[Pw_forum] Serial vs. parallel runs of berry.in test case

[Paolo Giannozzi]

It is related to the real-space treatment of augmentation charge (option
tqr=.true.). It works with 2 and 4 processors but not on 8. It is a rather
extreme case (8 processors for a rather small system) but this shouldn't
happen.

Paolo

On Tue, Aug 18, 2015 at 7:29 AM, Mostafa Youssef <myoussef at mit.edu> wrote:

> Dear all,
>
> I tried to run the standard tests of PWscf  both in series and in
> parallel. In series all is fine.  In parallel, I found the case of
> berry.in to be problematic as I got an error:
>
>  Error in routine addusdens_r (1):
>  WRONG CHARGE expected  44.000000, found  44.404701: ions may be
> overlapping or increase ecutrho
>
> And the code stops at the first scf step. When I double the energy and
> charge density cutoffs , it works  well in parallel. This behavior is
> reproduced in versions 5.1.1, 5.1.2, and 5.2.0.
>
> Any thoughts on the possible reasons are appreciated.
>
>
> Thank you,
> Mostafa Youssef
> MIT
>
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-- 
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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