Share a log file please so we can see the hardware detected, command line options, etc. -- Szilárd
On Sun, May 5, 2019 at 3:53 AM Maryam <maryam.kow...@gmail.com> wrote: > Hello Reza > Yes I complied it with GPU and the version of CUDA is 9.1. Any suggestions? > Thanks. > > On Sat., May 4, 2019, 1:45 a.m. Reza Esmaeeli, <goldeagle...@gmail.com> > wrote: > > > Hello Maryam, > > Have you compiled the gromacs 2019 with GPU? > > What version of CUDA do you have? > > > > - Reza > > > > On Saturday, May 4, 2019, Maryam <maryam.kow...@gmail.com> wrote: > > > > > Dear all, > > > I want to run a simulation in gromacs 2019 on a system with 1 gpu and > 32 > > > threads. I write this command: gmx mdrun -s md.tpr -v -nb gpu but it > > seems > > > it does not recognize gpus and it takes long for the simulation to > reach > > > its end (-ntmpi ntomp and nt seem not working either). In gromacs 2016 > > with > > > 2 gpus, I use gmx_mpi -s md.tpr -v -gpu_id 1 -nb gpu -ntomp 16 -pin on > > > -tunepme and it works fine, but the same command regardless of (gpu_id) > > > does not work in gromacs 2019. What flags should I use to get the best > > > performance of the simulation? > > > Thank you. > > > -- > > > 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. > > > -- > 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.