[gmx-users] gromacs 4.6 GB/SA problem and poor performance

[David van der Spoel]

On 2013-01-21 09:55, Changwon Yang wrote:
> Im trying to run an md or em using an implicit solvation method using
> gromacs 4.6 but I always get the incorrect result.
> ICC version : icc 11.0
>   fftw version : 3.2.2
>
> benchmark system is gromacs-gpubench
> gromacs-gpubench-dhfr.tar/CPU/dhfr-impl-inf.bench
>
> Angle,Proper Dih,Imp Dih,Nonpolar sol,LJ-14,Coulomb-14 energy are correct.
> but GB polarization energy is too low, LJ(SR),Coulomb(SR) energy are always
> zero.
>
>
>
> It seems that there is a bug in the program.
>
> Using gromacs 4.5. It works fine.
>
> gromacs 4.5.3 : 9.4ns/day
> gromacs 4.6 :2.4ns/day
>
>

Can you please file a redmine issue with sample input files?

http://redmine.gromacs.org

Thanks!

>
>
> --
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> Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
>


-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se