From: Dong Luo (us917_at_yahoo.com)
Date: Tue Apr 12 2011 - 09:54:31 CDT
I looked at replica exchange on Blue Gene/L before and did not find a way. So I'd like to know any one get a solution as well.
Dong
________________________________
From: Jan H. Meinke <j.meinke_at_fz-juelich.de>
To: namd-l_at_ks.uiuc.edu
Sent: Tuesday, April 12, 2011 8:09 AM
Subject: Re: namd-l: Replica Exchange Simulations on Blue Gene/P
Dear all,
Replica exchange for NAMD is implemented using sockets within a TCL script. As
far as I can tell, this doesn't work on a Blue Gene/P. Does anybody have a
working solution to run a replica exchange simulation with NAMD on a Blue
Gene?
Jan
-- Jan Meinke Juelich Supercomputing Centre Institute for Advanced Simulation JSC is the coordinator of the John von Neumann Institute for Computing and member of the Gauss Centre for Supercomputing ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ Forschungszentrum Juelich GmbH 52425 Juelich Sitz der Gesellschaft: Juelich Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498 Vorsitzender des Aufsichtsrats: MinDirig Dr. Karl Eugen Huthmacher Geschaeftsfuehrung: Prof. Dr. Achim Bachem (Vorsitzender), Dr. Ulrich Krafft (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt, Prof. Dr. Sebastian M. Schmidt ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------
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