From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Sat Mar 29 2014 - 02:29:12 CDT
On Tue, May 10, 2011 at 4:29 PM, Massimiliano Porrini
> *> 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.
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