From: Peter Freddolino (petefred_at_umich.edu)
Date: Sun May 24 2015 - 21:40:09 CDT
What is the appropriate command line to use for running with replica exchange on stampede? In particular, I am trying to run 6 replicas, with one node dedicated to each replica. Building off of Jimâ€™s script for the mpi version, I tried
ibrun /work/00288/tg455591/NAMD_build.latest/NAMD_2.10_Linux-x86_64-MVAPICH-Intel-Stampede/namd2 +pemap 0-15 +replicas 6 conffile >& logfile
but this only uses one processor per replica instead of 16. Am I even using the right version? If so, I assume I am missing some additional needed command line options.
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