[DFTB-Plus-User] Massive parallel calculation

[SN Ism]

Hi,

Thank you for the answer.
I do actually treat big systems with a few cores to, and I have no 
memory issue.

In fact,  I was just wondering if DFTB+ could be used on a massively 
parallel system. I don't think so, because time seem not to scale with 
number of cores over 8 or 12, but maybe someone has more experience with 
this.

S. Nénon




On 07/08/2012 23:49, Amanda.Barnard at csiro.au wrote:
> 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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