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.)
Mark
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