Some scaling results that might be of interest to some people. Machine = Barcoo @ VLSCI 2.7GHz Intel Sandybridge cores 256GB RAM 16 cores per node Mellanox FDR14 InfiniBand switch
Systems = water and octanol only with GROMOS53a6 # Atoms = 10,000 to 1,000,000 Comparison Group versus Verlet neighbour searching Image/graphs see https://twitter.com/dr_dbw/status/512763354566254592 Basically group neighbour searching for this setup is faster and scales better than Verlet. Was expecting that to be the case with water, since it is mentioned somewhere that is the case. However for the pure octanol system was expecting it to be the other way around? Catch ya, Dr. Dallas Warren Drug Delivery, Disposition and Dynamics Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3052 dallas.war...@monash.edu +61 3 9903 9304 --------------------------------- When the only tool you own is a hammer, every problem begins to resemble a nail. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
