Hi, As the new Verlet cut-off scheme, also used on the GPU, uses separate non-bonded coordinate and force buffers, implementing this will require very little code changes. All real variables in the nbnxn_atomdata_t data structure and in all code operating on them should be replaced by floats. We might implement this, but currently we are far too busy with other things.
Cheers, Berk ---------------------------------------- > From: makoto-yon...@aist.go.jp > To: gmx-users@gromacs.org > Date: Thu, 29 Nov 2012 09:37:41 +0900 > Subject: [gmx-users] mixed single-precision GPU and double-precision CPU > calculation > > Dear GROMACS peoples: > > I know the current gromacs-4.6 can't build with both GPU and double > precision being enable. > I'm wondering is it possible to modify mixed single-precision > (non-bonded) GPU calculation and double-precision CPU calculation? > I suppose this combination would be practically useful when we needs high > precision constraint > calculation (with SHAKE or LINCS etc.). > If it is possible by modifying some routine, please teach me the routine to > modify. > I would like to try it. > > Thank you for advance. > > Makoto Yoneya, Dr. > AIST, Japan > > Makoto Yoneya, Dr. > http://staff.aist.go.jp/makoto-yoneya/ > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
