[gmx-users] Re: High frequency output slow down the simulation?
Mark.Abraham at anu.edu.au
Sat Nov 8 06:13:13 CET 2008
xianghong qi wrote:
> Hello, all:
> I compare the two simulations with different output frequency for .xtc
> file in same machine. One with low frequency runs much faster than the
> one with high frequency.
> Is that reasonable? I think the frequency shouldn't affect the
> simulation speed.
> Anyone has idea about this situation? Thanks.
If that's really the only difference between the two simulations, then
it suggests your file system has severe problems. With modern buffered
I/O it's inconceivable that writing output could rate-limit GROMACS.
(Unless something's broken in 4.x, but you haven't said what you're using.)
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