Hi, On 22 Aug 2014, at 01:38, Xingcheng Lin <linxingcheng50...@gmail.com> wrote:
> Good afternoon, > > I am trying to use multiple nodes to do GPU simulation, each node has two > GPUs and 12 CPUs mounted. Is there any submission script for doing that? > > For single node I used: > > mpiexec -np 2 mdrun_mpi -s run.tpr -cpi state.cpt -cpo state.cpt -noappend > -gpu_id 01 -nb gpu -ntomp 6 > > For 2 nodes I cannot use the script like > > mpiexec -np 4 mdrun_mpi -s run.tpr -cpi state.cpt -cpo state.cpt -noappend > -gpu_id 0123 -nb gpu -ntomp 6 The -gpu_id string refers to the GPU id’s _per node_, so you should also use -gpu_id 01 on two and more of these nodes. Best, Carsten > > Any suggestion about what I should do? > > Thank you, > > Arrow > -- > 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. -- Dr. Carsten Kutzner Max Planck Institute for Biophysical Chemistry Theoretical and Computational Biophysics Am Fassberg 11, 37077 Goettingen, Germany Tel. +49-551-2012313, Fax: +49-551-2012302 http://www.mpibpc.mpg.de/grubmueller/kutzner http://www.mpibpc.mpg.de/grubmueller/sppexa -- 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.