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
