As has been asked a number of times before, I have seen minimization halt at a low number of steps having converged to machine precision when double precision is not used - does that not mean that double precision is needed at least for minimization? Sorry to ask this question again but I can't find a clear answer to this in previous messages.
Many thanks James > You don't; you configure your MPI environment to have 8 ranks, which could > be as simple as mpirun -np 8 mdrun_mpi. > > Generally you do not need double precision with GROMACS, unless you can > say > exactly why you need to trade away your simulation performance. > > Mark > On Nov 29, 2013 9:15 PM, "Mahboobeh Eslami" <mahboobeh.esl...@yahoo.com> > wrote: > >> i want to install gromacs4.6.3 on 8 core. >> i use following command: >> >> CMAKE_PREFIX_PATH=/usr/local/openmpi/:/home/elahe/ComTools/fftw/ cmake >> .. >> -DGMX_MPI=ON -DGMX_THREAD_MPI=ON -DBUILD_SHARED_LIBS=OFF >> -DGMX_PREFER_STATIC_LIBS=ON -DGMX_DOUBLE=ON >> -DCMAKE_INSTALL_PREFIX=/home/elahe/ComTools/gromacs >> is it correct? >> What command do I use to use 8 cores? which valid command line argument >> do >> i use by mdrun_mpi_d for 8 cores. >> thanks a lot >> -- >> 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.