Re: REMD on IBM iDataPlex DX360M3

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Thu Jul 03 2014 - 04:53:32 CDT

I have no recent records. When we tried some months ago, it seemed that the
problem is probably trying to make
sure that every replica has the same number of MPI tasks + GPUs. Probably
the GPUs can not be shared between replicas. However, I am giving second
hand information, probably as bad as any second hand information.

We had no problem on running the same jobs on a BlueGene/Q, except a lot of
CPUs required. I hoped to save money through the GPUs (which perform
excellently on the same iDataPlex DX360M3 for both normal MD and
accelerated MD)

francesco pietra

On Thu, Jul 3, 2014 at 11:28 AM, Norman Geist <
norman.geist_at_uni-greifswald.de> wrote:

> What happens if you try?
>
>
>
> Norman Geist.
>
>
>
> *Von:* owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] *Im
> Auftrag von *Francesco Pietra
> *Gesendet:* Donnerstag, 3. Juli 2014 08:15
> *An:* NAMD
> *Betreff:* namd-l: REMD on IBM iDataPlex DX360M3
>
>
>
> Hello:
>
> Any recent success in carrying out replica exchange molecular dynamics on
>
> IBM iDataPlex DX360M3 by also utilizing the GPUs?
>
> thanks
>
>
>
> francesco pietra
>
>
>
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