[gmx-users] Problem with OpenMP+MPI

[jesmin jahan]

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
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.