[gmx-users] comparison of reaction field and PME
ygmu at theochem.uni-frankfurt.de
Mon Mar 4 14:53:36 CET 2002
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
Total atoms : 3290 .
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