Dear Votca developers, My Votca calculations are conducted in a cluster which has 82 machines each with 16 slots. While the Gromacs can parallel either inter-nodes or intranode, the Votca is only multithreaded so that only 16 slots can be used maximally. Consequently the Gromacs as the most time consuming part of a IBI-Votca job would be limited to 16 slots as well. So, I wonder if there is any possibility to use a higher number of slots for at least the Gromacs part of a IBI calculation in such situation? BTW, Votca launches Gromacs directly with "mpirun” now.
Regards, Salman Zarrini Department of Chemical Engineering Drexel University Philadelphia, USA -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
