Ok seems to work with just adding inverse.gromacs.mdrun.command added and I removing inverse.mpi part (from above) completely.
:) V On Sep 27, 4:26 pm, Valentina <[email protected]> wrote: > I am still stuck with mpi (i guess) I am getting this, what does it > mean? I guess i managed to put mpi somewhere random. > > [d47fvj@compute-0-0 VOTCA-play_around]$ csg_inverse --options > settings.xml > Appending to existing logfile inverse.log > ########################################################################### > ############ > # > # > # > ERROR: > # > # The xml option cg.inverse.mpi.tasks has been renamed to > cg.inverse.simulation.tasks # > # Please remove the obsolete options from the > xmlfile # > # > # > ########################################################################### > ############ > > Basically I need to run mdrun in parallel, but can I just specify it > in inverse.gromacs.mdrun.command as mpirun -np 8 mdrun_mpi rather? > > Thank you, V > > On Sep 27, 4:06 pm, Victor Ruehle <[email protected]> wrote: > > > > > > > > > Hey, > > > > <mpi> > > > <tasks>8</tasks> > > > <cmd>mpirun -np 8 </cmd> > > > <mpi> > > > you forgot the / for the mpi closing tag. Last line should be </mpi> > > > Best, > > Victor -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
