[gmx-users] Load imbalancing

Bratin Kumar Das 177cy500.bratin at nitk.edu.in
Mon Sep 9 12:00:20 CEST 2019

Dear all,
            I am running REMD simulation with 65 replicas. When the
simulation is running , I checked the .log file for every replica. In some
replicas I am getting more than 10% load imbalancing. How to solve that. If
I use -ntmpi and -ntomp option ..mdrun is throwing a fatal error

 Fatal error:
Setting the number of thread-MPI ranks is only supported with thread-MPI and
GROMACS was compiled without thread-MPI

In the document (
is mentioned that -ntmpi can not be used in multi-simulation runs.....
So how i can avoid load imbalancing in remd simulations...

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