From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Thu Jul 03 2014 - 09:42:41 CDT
We also have namd 2.10 compiled on the IBM machine. Hopefully someone more
expert than me in hardware/software, and particularly on that IBM machine,
will intervene from our side.
francesco
On Thu, Jul 3, 2014 at 12:42 PM, Norman Geist <
norman.geist_at_uni-greifswald.de> wrote:
> Forgot to mention that I’m working with an MPI based build of namd 2.10
> nightly build which have native REMD support and might be required.
>
>
>
> Norman Geist.
>
>
>
> *Von:* Francesco Pietra [mailto:chiendarret_at_gmail.com]
> *Gesendet:* Donnerstag, 3.
> Juli 2014 11:54
>
> *An:* Norman Geist
> *Cc:* Namd Mailing List
> *Betreff:* Re: namd-l: REMD on IBM iDataPlex DX360M3
>
>
>
> 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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