[gmx-users] REMD run on higher nodes.

[suhani nagpal]

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