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 -- View this message in context: http://gromacs.5086.n6.nabble.com/gromacs-4-6-GB-SA-problem-and-poor-performance-tp5004728.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
