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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