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

2013-01-21 Thread 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

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

2013-01-21 Thread 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

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

2013-01-21 Thread Roland Schulz
On Mon, Jan 21, 2013 at 3:55 AM, Changwon Yang sht_yc...@hotmail.comwrote: 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