[gmx-users] query regarding replica exchange

Joshua L. Phillips jphillips7 at ucmerced.edu
Thu May 26 06:15:49 CEST 2011

Often, a PBS submission system will provide the host information to MPI

However, you will have to refer to the documentation for your particular
cluster (or talk to the sysadmin, as Justin mentioned) to determine if
your particular cluster behaves this way, which MPI process startup
program you need to use (mpiexec, mpirun, ibrun, etc.) and any
additional flags needed to run parallel jobs on that cluster.

-- Josh

On Wed, 2011-05-25 at 22:03 -0400, Justin A. Lemkul wrote:
> Sanku M wrote:
> > I was wondering if I try to run PBS script in a cluster, how can I get 
> > to generate the hostfile as I do not know in advance which machines will 
> > be allocated .
> > 
> This is a question for your sysadmin.  Most such implementations ignore 
> hostfiles for this very reason.
> -Justin
> -- 
> ========================================
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> ========================================

Joshua L. Phillips
Ph.D. Candidate - School of Engineering
University of California, Merced
jphillips7 at ucmerced.edu

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