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Re: [ESPResSo-users] Espresso_bin and mpirun

From: Axel Arnold
Subject: Re: [ESPResSo-users] Espresso_bin and mpirun
Date: Wed, 24 Aug 2011 19:02:00 +0200
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On Wednesday 24 August 2011 18:47:27 Olujide Olubiyi wrote:
> Thanks everyone.
> I have been able to submit the job although it is finding it difficult to
> link up to the cores:
>  "waiting for 15 more clients"
> I am not yes certain if this has anything to do with espresso or with the
> cluster I am working on.
> I am running espresso with peptideB, and this is the command I used:
> $PATH-to/mpiexec -n 1 $PATH-to/Espresso $PATH-to/peptidebuilder.tcl
> myconfig.tcl -espresso -replica
> I have 16 cores on the computer node (already defined in an mpd.hosts file)
> I am attempting to use for the simulation.

That doesn't matter for  REMD, here we use TCP/IP networking directly. 
Therefore, you need to start 16 separate processes, in your case preferably 
using only one core, but that you require already with mpiexec -n 1. Your 
command above starts the server, but in addition, you need 15 more clients 
(note the error...). According to the help of peptidebuilder.tcl, clients are 
started by specifying "-connect" in addition, that is
$PATH-to/mpiexec -n 1 $PATH-to/Espresso $PATH-to/peptidebuilder.tcl 
myconfig.tcl -espresso -replica -connect


JP Dr. Axel Arnold
ICP, Universit├Ąt Stuttgart
Pfaffenwaldring 27
70569 Stuttgart, Germany
Email: address@hidden
Tel: +49 711 685 67609

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