Hi Geoff -
PMEMD does not support replica exchange or multisander at present, for several reasons:
- there are additional challenges to scaling multisander and the stuff it supports, that will limit the high end scaling that can be achieved,
- the techniques already have somewhat the characteristics of a collection of small jobs, so sander does sort of okay on them,
- development cost and other higher priorities.
So you'll need to look at these problems in a multisander context for a while...
Best Regards - Bob Duke
----- Original Message -----
From: Geoff Wood
To: amber.scripps.edu
Sent: Sunday, October 28, 2007 12:29 PM
Subject: AMBER: replica exchange
Dear Amber users,
I am interested in utilizing a Blugene/L machine that I have available to me. I successfully compiled and ran PMEMD calculations on the BG/L using the config files available from the following link
http://amber.scripps.edu/config.bgl.html however, I have just realised that remd is not implement in PMEMD. Is there a way of including the routines in multisander in the PMEMD compilation or compiling sander from scratch using similar config files? I don't think sander will have scaling problems on a BG/L when using remd because although you could utilize many cpus it is the number of cpus per replica that counts.
Kind regards
Dr Geoffrey Wood
Ecole Polytechnique Fédérale de Lausanne
SB - ISIC - LCBC
BCH 4108
CH - 1015 Lausanne
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Received on Wed Oct 31 2007 - 06:07:10 PDT
