replica exchange parallel tempering BlueGene/Q

From: Francesco Pietra (
Date: Sun Aug 11 2013 - 01:15:04 CDT

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."


francesco pietra

This archive was generated by hypermail 2.1.6 : Tue Dec 31 2013 - 23:23:33 CST