[lammps-users] fix ave/time & minimize

Hi,

I would like to know if it is possible to use the same fix ave/time before and after minimisation (I mean without unfixing and re -fixing) If not, how can I continue to write results to the same file after minimisation (is there any append option?)

Thank you very much for your answers and for LAMMPS,
Nava.

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Hi,

I would like to know if it is possible to use the same fix ave/time before
and after minimisation (I mean without unfixing and re -fixing) If not, how
can I continue to write results to the same file after minimisation (is
there any append option?)

why do you want to do such a thing? averaging only makes sense,
if your system is in equilibrium, and directly after a minimization
it is definitely not.

because of the system being in different states, i would
suggest to average into different files using independent
fixes, regardless.

cheers,
   axel.

I agree with Axel that this makes little sense. "timesteps" during
a min refer to interations of the minimizer, not time. "timesteps"
during a run are time. So it is possible fix ave/time will continue
to work, bridging between the two, but the interpretation of
what the "averaging" means would be suspect.

Steve

I’m not going to average values before and after minimisation.
I’m looping on deforming the simulation box, equilibrating and averaging.
Since there is only one line of output for any average, and I want to see the evolution of the averages values due to deformations,it is more convenient for me to have everything in the same file.

Well, you can always dump the ave from each stage
to a different file and cat them together when you're done.

Steve