Hi Gurunath, We can try at first bench mark example. Look at this: http://biowulf.nih.gov/apps/gromacs-gpu.html
Regards, Pratiti On Wed, Jan 15, 2014 at 2:35 PM, Gurunath Katagi <gurunath.kat...@gmail.com>wrote: > Hello everyone... > I have done a MD simulation of peptide using gromacs 4.6.5 both on CPU > based system (intel based) I have run the same simulation in the GPU > based system (NVIDIA quadra ) to test whether i get the siulialr results. I > have taken care into the necessary modifications in the mdp files lile > cut-off scheme. > > But the results from the 50ns all-atom simulations with OPLS forcefield > seems to be different . i.e the conformations that are resulting from the > two runs are different... > > Can anybody suggest what other things are to be taken care apart from mdp > file modifications while running on gpu, because the cpu based simulation > run is giving the expected results. > So now i need to utilize the gpu based system for further computing, i am > just wondering how can reproduce the results in gpu based system...? > > > Thank you > Gurunath > -- > 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. > -- Pratiti Bhadra PhD Student of Indian Institute of Science BIC & CSA (IMI Phd Prgm) +91-9448427800 -- 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.