[DFTB-Plus-User] Massive parallel calculation

[Amanda.Barnard at csiro.au]

Hi, 

If you want to do hundreds of atom systems, this can be done quite easily on very few cores.  I routinely do >6000 atoms on 12 cores.   Is memory the issue?

-Amanda

_______________________________
Dr. Amanda S. Barnard
Leader, Virtual Nanoscience Laboratory
CSIRO Materials Science & Engineering
E: amanda.barnard[AT]csiro.au


-----Original Message-----
From: dftb-plus-user-bounces at dftb-plus.info [mailto:dftb-plus-user-bounces at dftb-plus.info] On Behalf Of SN Ism
Sent: Tuesday, 7 August 2012 11:56 PM
To: dftb-plus-user at dftb-plus.info
Subject: [DFTB-Plus-User] Massive parallel calculation

Dear DFTB+ users,

Do someone have experience or comments on massively parallel DFTB+ calculations?
Is the gain interesting with hundred atoms systems (eventually with some k points) on hundreds of cores?


Best regards

S. Nénon

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