[gmx-users] Replica exchange log file inconsistent with mdrun -replex

Mark Abraham mark.j.abraham at gmail.com
Tue Jul 30 21:58:09 CEST 2013

-replex 100 should emit to the log file every 100 steps. What was your
nstlog? Are you sure you are checking the right files? Can you
reproduce it?


On Tue, Jul 30, 2013 at 8:36 PM, Dejun Lin <dejun.lin at gmail.com> wrote:
> Hi all,
> I'm running a replica exchange simulation using gromacs 4.6.3 with the
> command line:
> mdrun_mpi -deffnm remd_ -multi 64 -replex 100 -nex 262144
> I was expecting to get a log entry about the exchange every 100 steps but I
> only got one every 1000 steps. I wonder if the output was suppressed
> somehow or it was not exchanging at the right frequency?
> Thanks,
> Dejun
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