Re: replica exchange parallel tempering BlueGene/Q

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Mon Aug 12 2013 - 02:25:42 CDT

Answering to myself after further thoughts, it seems that the solution
is already available, albeit at trial stage: namd2.10
fp

On Sun, Aug 11, 2013 at 8:15 AM, Francesco Pietra <chiendarret_at_gmail.com> wrote:
> Hello:
> parallel tempering could not be run with NAMD on BlueGene/P because of
> the tcl socket implementation with namd. May I ask whether the problem
> persists with BlueGene/Q or a general solution has been worked out,
> such as suggested by Axel Kohlmeyer Apr 12 2011 - 10:03:16 CDT
>
> "the next best solution would be to implement the same communication
> patterns via MPI commands and then write a tcl-mpi wrapper and link
> NAMD with it."
>
> thanks
>
> francesco pietra
>

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