Hi, You'll need to choose a replica setup that naturally fits on your available hardware. Number of nodes * number of cores per node must equal number of replicas * number of cores per replica. See also http://manual.gromacs.org/documentation/5.1.2/user-guide/mdrun-features.html#running-multi-simulations
Mark On Fri, May 13, 2016 at 4:41 AM YanhuaOuyang <15901283...@163.com> wrote: > Hi, > I am running a REMD with grimacs 5.0, I have 46 replica, 4 nodes, 16 cores > per node. how can I use my compute resource and what’s the command of “gmx > mdrun”? > the command is below, I am not sure weather it is right > mpirun -np 4 -npme gmx mdrun -s md_01.tpr -multi 46 -replex 500 -reseed > -1. > mpirun -np 4 -npme gmx mdrun -s md_02.tpr -multi 46 -replex 500 -reseed > -1. > mpirun -np 4 -npme gmx mdrun -s md_03.tpr -multi 46 -replex 500 -reseed > -1. > … > mpirun -np 4 -npme gmx mdrun -s md_46.tpr -multi 46 -replex 500 -reseed > -1. > > > -- > 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. -- 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.