On Fri, Apr 20, 2018 at 3:35 AM, Salman Zarrini <[email protected]> wrote: > 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? Sure nothing prevents you from running VOTCA and gromacs on a different number of cores, e.g. using 4 nodes (4*16 cores) for the gromacs part (with mpi) and only 1 node (16 cores) for VOTCA's csg_stat.
Christoph > 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. -- Christoph Junghans Web: http://www.compphys.de -- 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.
