Thanks Crasten for your reply. Even after removing comment, I am getting the same error message. Do you have any sample .mdp file that can be used while using MPI+OPENMP?
I am trying to compute the GB energy (implicit solvent based). Thanks, Jesmin On Wed, Feb 27, 2013 at 2:59 AM, Carsten Kutzner <ckut...@gwdg.de> wrote: > Hi, > > On Feb 27, 2013, at 6:55 AM, jesmin jahan <shraba...@gmail.com> wrote: > >> Dear Gromacs Users, >> >> I am trying to run the following command on gromacs 4.6 >> >> mdrun -ntmpi 2 -ntomp 6 -s imd.tpr >> >> But I am getting the following error >> >> OpenMP threads have been requested with cut-off scheme Group, but >> these are only supported with cut-off scheme Verlet >> >> Does any one know a solution to the problem? >> >> I am using the following .mdp file >> >> constraints = none >> integrator = md >> ;cutoff-scheme = Verlet > yes, as the note says, use the verlet cutoff scheme (by deleting the ";") > > Carsten > >> pbc = no >> dt = 0.001 >> nsteps = 0 >> rcoulomb = 300 >> rvdw = 300 >> rlist = 300 >> nstgbradii = 300 >> rgbradii = 300 >> implicit_solvent = GBSA >> gb_algorithm = HCT ; >> sa_algorithm = None >> gb_dielectric_offset = 0.02 >> ;optimize_fft = yes >> energygrps = protein >> >> Please let me know what to change so that it runs perfectly! >> >> Thanks, >> Jesmin >> -- >> Jesmin Jahan Tithi >> PhD Student, CS >> Stony Brook University, NY-11790. >> -- >> 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 > > > -- > Dr. Carsten Kutzner > Max Planck Institute for Biophysical Chemistry > Theoretical and Computational Biophysics > Am Fassberg 11, 37077 Goettingen, Germany > Tel. +49-551-2012313, Fax: +49-551-2012302 > http://www.mpibpc.mpg.de/grubmueller/kutzner > http://www.mpibpc.mpg.de/grubmueller/sppexa > > -- > 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 -- Jesmin Jahan Tithi PhD Student, CS Stony Brook University, NY-11790. -- 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
