You're choosing 240 ranks for 20 simulations, so that is 12 ranks per simulation. Start 20 ranks for your position-restrained simulation, to avoid this historical mal-implementation.
Mark On Wed, 24 May 2017 17:15 Debdip Bhandary <debdip.bhand...@mv.uni-kl.de> wrote: > > 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 > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.