Hi all,
I think it would be nice if new pressures are written in a file inside
the step folders. I implemented it by modifying the scripts, and I think
it is much more convenient.
Previously I had to grep the pressures from inverse.log, but whenever I
wanted to continue with the iteration with different options from
previous steps, I lost track of trajectory of the values (i.e whether
they are decreasing or increasing). By implementing such an option, the
user can always grep the values from the pressure.dat file of the
relevant steps.
Of course, you can always change the log file of the modified iteration
but still, you have to extract the pressures of the steps you need
skipping the values of deleted steps and merge with the new ones (using
the new log file). It's not that convenient.
Moreover such a file should not be limited to pressure values only. For
example, I also print the correction factors and the surface tension
values inside the pressure.dat file and therefore keep track of those.
Below is a sample of pressure.dat file generated in an iteration:
CG-CG
New pressure: 127.012
Surface tension: 231.861
Pressure correction factor: A=-0.00104819271360941
What do you think?
Cheers,
Cahit
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