replica exchange parallel tempering BlueGene/Q

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Sun Aug 11 2013 - 01:15:04 CDT

Hello:
parallel tempering could not be run with NAMD on BlueGene/P because of
the tcl socket implementation with namd. May I ask whether the problem
persists with BlueGene/Q or a general solution has been worked out,
such as suggested by Axel Kohlmeyer Apr 12 2011 - 10:03:16 CDT

"the next best solution would be to implement the same communication
patterns via MPI commands and then write a tcl-mpi wrapper and link
NAMD with it."

thanks

francesco pietra

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