Hi, don’t invoke g_tune_pme with ‘mpirun’, because it is a serial executable that itself invokes parallel MD runs for testing.
use export MDRUN=mdrun_mpi g_tune_pme -np 24 -s 1ZG4_nvt.tpr -launch see also g_tune_pme -h You may need to recompile g_tune_pme without MPI enabled (depends on your queueing system) Best, Carsten On 25 Sep 2014, at 15:10, Ebert Maximilian <m.eb...@umontreal.ca> wrote: > Dear list, > > I tried using g_tune_pme_mpi with the command: > > mpirun -np 24 g_tune_pme_mpi -np 24 -s 1ZG4_nvt.tpr -launch > > on GROMACS 5.0.1 but I get the following error message: > -------------------------------------------------------------------------- > mpirun was unable to launch the specified application as it could not find an > executable: > > Executable: mdrun > Node: xxxx > > while attempting to start process rank 0. > -------------------------------------------------------------------------- > 24 total processes failed to start > > > Any idea why this is? Shouldn't g_tune_pme_mpi call mdrun_mpi instead? > > Thank you very much, > > Max > -- > 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. -- Dr. Carsten Kutzner Max Planck Institute for Biophysical Chemistry Theoretical and Computational Biophysics Am Fassberg 11, 37077 Goettingen, Germany Tel. +49-551-2012313, Fax: +49-551-2012302 http://www.mpibpc.mpg.de/grubmueller/kutzner http://www.mpibpc.mpg.de/grubmueller/sppexa -- 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.