2012/7/23 Valentina <[email protected]>: > Hello! > > Firstly - you want 8 threads? > This is from my settings.xml: > > <cg> > > <inverse> > > <gromacs> > > <mdrun> > > <command> mpirun -np 8 mdrun_s_mpi </command> > > </mdrun> > > </gromacs> > > </inverse> > > </cg> Thanks, Valentina.
This is the other option to run mdrun in parallel. @Soreen Kim: You first have to decide if you want to use MPI (distribution and shared memory) or threads (shared memory only) and then use one of the two solutions. Christoph > > > So yours seems fine, just check you have correct number of spaces before > <mdrun> , all of the options are included in right place and options closed > </mdrun> > > > It is hard to tell without knowing the error/ seeing the .xml > > > V > > > > On Monday, July 23, 2012 5:47:58 PM UTC+1, Soree Kim wrote: >> >> Hi, I am working on CG simulations with VOTCA. >> >> I have a question about settings.xml options. >> >> I want to use "mdrun -nt" option, but I don't know where to put it. >> >> I have tried <mdrun><command> -nt 8 </command></mdrun> and >> <mdrun><opts> -nt 8 </opts></mdrun>. >> >> However, it doesn't work. >> >> Please, tell me what is the problem. >> >> Thank you. >> >> Best, >> Soree Kim > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To view this discussion on the web visit > https://groups.google.com/d/msg/votca/-/3UpsrDBvbQwJ. > > 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. -- Christoph Junghans Web: http://www.compphys.de -- 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.
