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[ESPResSo] Example of parallel tempering
From: |
Ana Vila Verde |
Subject: |
[ESPResSo] Example of parallel tempering |
Date: |
Tue, 04 Mar 2008 09:42:04 +0100 |
User-agent: |
Thunderbird 2.0.0.9 (X11/20071115) |
Dear all,
I'm trying to run parallel tempering simulations in Espresso. Would
anyone share a complete set of input files with me - i.e. the main
file(s) containing all the system setup and parallel tempering routines,
plus all the scripts for submitting a job to the queue? I could follow
the manual very well as far as preparing the subroutines (I have the
init, perform and swap subroutines ready), but I couldn't understand
what needs to be done /exactly /in order to submit a job to a PBS queue.
I looked at the parallel_tempering.tcl script and the example in the
user guide, and I also searched this list for anything related to this,
but I'm still stuck. I don't have any hands-on experience on submitting
parallel jobs, which is probably why I can't figure out what I need to
do from what's on the manual.
Any help would be greatly appreciated.
Thank you all,
Ana
--
_______________________________________________________
Ana Vila Verde
Post-doctoral scholar
FOM Institute for Atomic and Molecular Physics [AMOLF]
P.O.Box 41883
1009 DB Amsterdam
The Netherlands
Phone: +31-20-6081392
Fax: +31-20-6684106
E-mail: address@hidden
University of Minho
Physics Center
Campus de Gualtar
4710-057 BRAGA
Portugal
E-mail:address@hidden
_______________________________________________________
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