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> * 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.
