Thanks. It's running now. I just had a typo in my gmx_mpi variable that gave me the last error I posted. Using the non-mpi binary for tune_pme solved it.
-- Viveca On Tue, Apr 10, 2018 at 5:22 PM, Mark Abraham <mark.j.abra...@gmail.com> wrote: > Hi, > > On Tue, Apr 10, 2018 at 4:52 PM Viveca Lindahl <vivecalind...@gmail.com> > wrote: > > > @Carsten: thanks for the suggestions. I needed the 'aprun -n 1' to be > able > > to run with my mpi-binary (otherwise I get 'illegal instruction'). I now > > tried > > > > > > export MPIRUN=aprun; $gmx tune_pme -npstring n -s topol.tpr -np 16 -mdrun > > $gmx_mpi > > > > where gmx/gmx_mpi are a thread-mpi/real MPI builds and get > > > > Fatal error: > > Need an MPI-enabled version of mdrun. This one > > (/cfs/klemming/nobackup/v/vivecal/programs/gromacs/2018.1/bin/gmx) > > seems to have been compiled without MPI support. > > > > referring to the mpi build. > > > > It's tried out what you supplied to the -mdrun flag and found it didn't > work. Probably for the reason below. > > > > @Mark: Do you mean that tune_pme expects the binaries to have exactly > these > > names gmx/gmx_mpi (and be in the same location)? > > > > No, but checking out gmx help tune_pme regarding -mdrun would help you > provide what is needed, e.g. "gmx_mpi mdrun" (modulo however you built and > suffixed your gmx binaries). > > Mark > -- > 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.