Victor is right, most information can be found here: https://groups.google.com/d/topic/votca/bUYLg20mNyM/discussion
If you are using thread-parallel gromacs on Linux everything should happen automatically, just request a full node in the top of your PBS script and execute csg_inverse without mpirun (because it is thread-parallel not mpi-parallel). Christoph 2012/10/28 Victor Ruehle <[email protected]>: > Hi, > > as long as you source your VOTCARC.bash/csh file (+ GMXRC) at the > beginning of the submit script to setup all the pathes, it should work > without any problems. If you had any other issue, please give a bit > more details. If it's about parallel runs (run analysis / md in > parallel), you can specify that in the settings.xml, see e.g. the > tasks option, there are quite a few related posts for that. > > Victor > > > 2012/10/28 Sudharsan <[email protected]>: >> Hello everyone, >> >> >> Is there a job script available for submitting csg_inverse in a pbs queue ? >> I am unable to create one. As the csg_inverse calls for many scripts like >> csg_call and etc., >> >> Thank you for your time. >> >> Sincerely, >> >> Sudharsan >> >> -- >> 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/-/xdmOPfGwJPoJ. >> 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. > > -- > 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. > -- 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.
