Hello! I am trying to use the -multidir feature of mdrun for setting up a REMD simulation on a Cray XT system. It requires the "aprun" launcher to spawn the parallel processes rather than the usual mpirun (which I have successfully used with -multidir before).
I am using the 2019.3 version of Gromacs and I can successfully run normal parallel Gromacs jobs (without -multidir) in this system. I have the following setup in my submission script: exec1="/home/chs1/soft/GMX2019.3/bin/mdrun_mpi -ntomp 1 -deffnm nvt -multidir remd_{1..2}" aprun -n 64 -N32 -d1 ${exec1} I get the following error message from all 64 MPI processes: MPI rank: 8 (out of 64) Source file: src/gromacs/mdrun/multisim.cpp (line 77) To run mdrun in multiple simulation mode, more then one actual simulation is required. The single simulation case is not supported. I don't understand why Gromacs is treating this as "single simulation case"! Can anybody with more experience in using the -multidir option in a Cray system suggest any solution to this problem? Thanks. Regards, Suman. -- 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.