[gmx-users] sequential simulations with mdrun -multi option

[Debdip Bhandary]

Dear Users,
I am trying to perform n number of simulations in parallel using -multi 
option with mdrun (version 5.0.4). I want to simulate the system at 
different conditions in parallel using '-multi' option. The process 
involves nvt followed by NpT step. The jobscript is as following:

#---------------------------------------------------
for ((i=0;i<20;i++)) do
aprun -n 1 grompp_mpi -f nvt$i.mdp -c emin.gro -p topol.top -n index.ndx 
-o topol$i.tpr
done
aprun -n 240 mdrun_mpi -multi 20 -s topol -pf pullf
#---------------------------------------------------
for ((i=0;i<20;i++)) do
aprun -n 1 grompp_mpi -f npt$i.mdp -c confout$i.gro -t state$i.cpt -p 
topol.top -n index.ndx -o topol$i.tpr
done
aprun -n 240 mdrun_mpi -multi 20 -s topol -pf pulf
#---------------------------------------------------

With this script, the nvt step is performed. The simulation stops when 
it is executing the npt step. the error is following:
----
Time or ensemble averaged or multiple pair distance restraints do not 
work (yet) with domain decomposition, use a single MPI rank per simulation.
----

Is there any suggestion for this? I could not able to figure out how to 
use a single mpi rank per simulations.

Thanks in advance.
with regards,
Debdip Bhandary