[gmx-users] Problem with OpenMP+MPI

[Carsten Kutzner]

Hi,

On Feb 27, 2013, at 6:55 AM, jesmin jahan <shraban03 at 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.
> -- 
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--
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