Not sure what you're asking, but if you're providing twice as much hardware, then invoke mpiexec_mpt suitably to tell it to use all of that. Then, if you invoke mdrun_mpi the same way as you do now, it will work out it can use twice as much hardware per replica.
Mark On Mon, Aug 5, 2013 at 7:55 AM, suhani nagpal <suhani.nag...@gmail.com> wrote: > Greetings > > I'm running REMD of 96 replicas where the run.pbs is the following: > > #!/bin/tcsh > #PBS -S /bin/tcsh > #PBS -l walltime=00:15:00 > #PBS -q workq > #PBS -l select=8:ncpus=12:mpiprocs=12 > #PBS -l place=scatter:excl > #PBS -V > > # Go to the directory from which you submitted the job > cd $PBS_O_WORKDIR > setenv MPI_GROUP_MAX 1024 > setenv MPI_UNBUFFERED_STDIO 1 > > #mpiexec_mpt -np 24 ./exefile > mpiexec_mpt -np 96 /lustre/applications/GROMACS/gromacs-4.5.5/bin/mdrun_mpi > -s md_.tpr -multi 96 -replex 2000 -cpi state_.cpt -noappend > > > So each replica runs at one processor. > > Now, I want to run the remd at 16 nodes ( double ) so that each replica is > subjected to 2 processors. > > > Kindly assist ! > > Thanks > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
