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

[Changwon Yang]

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 




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