[gmx-users] comparison of reaction field and PME

Yuguang Mu ygmu at theochem.uni-frankfurt.de
Mon Mar 4 14:53:36 CET 2002

Hi Bert,
I redo the PME simulation without  first optimatzation 
optimize_fft         = FALSE

The CPU time is quite similar to that with  optimization

               NODE (s)   Real (s)      (%)
       Time:   1293.000   1293.000    100.0
               (Mnbf/s)   (MFlops) (ps/NODE hour) (NODE hour/ns)
Performance:      2.633    451.567     55.684     17.958

Still 4 times slower that  CUT-OFF simulation.

I have a little experience of AMBER package, there using PME
a little slower that CUT-OFF.

But now in GROMACS  a factor of 4 is a little surprising , right ?

By the way in my system 
protein 94 atoms
DMSO   799  
Total atoms : 3290 .

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