I tried to use threads. My problem was that I didn't put the options in right place.. And now, it is solved. Thank you!
Soree Kim 2012년 7월 24일 화요일 오전 2시 14분 26초 UTC+9, Christoph Junghans 님의 말: > > 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 view this discussion on the web visit https://groups.google.com/d/msg/votca/-/_tlOy8YJIVYJ. 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.
