[ESPResSo] Example of parallel tempering

[Ana Vila Verde]

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

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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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