Restart MSST makes box expanding
yiyan... at asu.edu
Wed Jan 4 00:15:56 UTC 2017
I fixed a bug in my script, which is the line
PRESSURE [bar] 1000.0
in &MSST section. This valued needs to be updated as
tr(pressure_tensor)/3.0 at time step 1500,
before we performing the restart run. Doing such update, I get following
We can see that, if the system has evolved to a resonably stable state,
then the restart run can statistically reproduce the original curve,
although not an exact reproduction.
However, if the restart run starts from an unstable state, ie, at 400fs
where there is huge pressure fluctuation, then there can be deviation from
the original curve, as shown below:
If I completely remove the line
PRESSURE [bar] ***
then the result is again erroneous.
Is it possible to improve this behavior?
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