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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 (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 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

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