On Jul 9, 2014 7:39 PM, "Ondrej Kroutil" <okrou...@gmail.com> wrote: > > Hi gromacs users and developers, > I have troubles with simulations of the system with surface (slab geometry) > using GPU and Verlet cut-off scheme. > When I run this simulation on CPU everything goes right and ions dissolved > in the water above the surface seems to behave normally. But when I switch > to GPU positively charged ions move in z-direction to the bottom of the > simulation box and negatively charged ions go to opposite side of the box. > I have had this problem with 4.6 version and now even with version 5.0. > Do you have any suggestion what can be wrong? Bad input parameters? Etc. > You can download tar file with input file, .tpr file (if you want to run it > on your system, output log and pictures of initial and final state) > > https://drive.google.com/file/d/0Byl8CD_rdzQOZVB2UGVHQzllMms/edit?usp=sharing > > Thank you very much and keep developing Gromacs, the best simulation > package ever! > > Ondřej > > Btw.: How can I set-up in gromacs-5.0 to run simulations only on CPU?
No idea for the main issue, but cmake -DGMX_GPU=off or running as mdrun -nb CPU are different ways to do what you want. Mark > -- > Ondřej Kroutil > ,, Faculty of Health and Social Studies > ----"))' University of South Bohemia > OOO Jirovcova 24, Ceske Budejovice > OOO The Czech Republic > | OO E-mail: okrou...@gmail.com > >------ O Mobile: +420 736 537 190 > -- > 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.