On Sat, May 24, 2014 at 9:39 PM, Que Pasa <quepas...@gmail.com> wrote: > Yes. You can. The entire program was built and was functional on CPUs well > before GPUs came into the picture. Due to the way calculations are > off-loaded to GPUs not all features available on CPUs are available in the > GPU implementation. "cutoff-scheme = Verlet" is one such example. For more
I guess you meant "cutoff-scheme = Group". The Verlet scheme is the one that supports GPU acceleration while the (traditionally default up until v5.0) Group scheme does not. Also note that in 5.0 nearly all features will be supported in the Verlet scheme! -- Szilárd > details please read http://www.gromacs.org/GPU_acceleration and the > relevant papers. > > hth > > > On Sat, May 24, 2014 at 3:52 AM, Yorquant Wang <wangy...@gmail.com> wrote: > >> Hi, all >> >> Recelly I am testing the speed of GMX4.6 on our new supercomputer. >> There are two parameters "cutoff-scheme " and "nstlist ". >> for GPUs I uesd: >> cutoff-scheme=Verlet >> nstlist = 20 >> I found the speed is fast. >> >> I have tested if I use "cutoff-scheme=Verlet" combined with >> "nstlist=20" for CPUs, the speed was pretty fast. Could I use the same >> parameter for CPUs? >> >> -- >> Yukun Wang >> PhD candidate >> Institute of Natural Sciences && College of Life Science, Shanghai Jiao >> Tong University >> Cell phone: 13621806236. >> China Shanghai >> -- >> 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.