From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Thu Jul 03 2014 - 05:42:02 CDT
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 < <mailto:norman.geist_at_uni-greifswald.de> 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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