AW: remd across gpus

From: Norman Geist (
Date: Mon Mar 31 2014 - 00:39:03 CDT

Hmm O_o ??


I’m running REMD without problems over our four Dual-GPU-Nodes with NAMD 2.10 NB from many months ago. Why should this be a problem?


Norman Geist.


Von: [] Im Auftrag von Francesco Pietra
Gesendet: Samstag, 29. März 2014 08:29
Betreff: namd-l: remd across gpus




On Tue, May 10, 2011 at 4:29 PM, Massimiliano Porrini
< <> > wrote:
> Dear Axel,
> Thanks for the useful reply.
> Only one clarification:
> Your word "mess" was referred only to the hybrid (gpu/cpu) simulation
> or also to the REMD across multiple GPUs ?


> I mean, is REMD across GPUs easily doable?

i don't know. as far as i know, the NAMD implementation
is entirely based on Tcl script code using a socket interface.
that is an elegant way of implementing REMD without having
the rewrite the executable. i did something similar a while ago
in python using pypar and HOOMD and it was fun to see it
work, but somehow a bit unsatisfactory.

i know of other codes that have such features and other
multi-replica method implemented on a lower level and
they appear to me more elegant to use. that may be
the price to pay.



translated into the present, we found it difficult to run t-remd across cpu/gpus with either namd2.9 or namd2.10 (remd hard cored into the latter). For example, on IBM DX360M3. Difficult, means that it failed in our hands.


francesco pietra

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