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
