real-time average value from fix ave/time

LAMMPS LAMMPS Mailing List Mirror
1

Dear LAMMPS users,
I employed the fix ave/time (with fix ID of, say avetemp) to average temperature every, say 10000 steps, to get the real-time average temperature to use in the current “in file” for the next thermostat process, but the temperatuer from f_avetemp was not “real-time”, and after several loop of run, I got a vibrated dependence of temperature on time (or step) (see the attached picture), it must be the result of a wrong average temperature than expected from f_avetemp. Who can help me to solve the problem? (see my “in file” in the attached file).
Bests,
Bo Shen

23-rcl5k-tm2-1-20-30.zip (43.3 KB)

time dependence of temperature.jpg

2

If you print out the instantaneous temperature
on the steps that fix ave/time uses it to compute
its averages, you can verify that fix ave/time is
calculating precisely what the doc page says that it is.

In other words you can verify the output of fix ave/time
yourself using a set of instantaneous temperatures.
I.e. you can debug this yourself.

If you do that and see a difference that you think
is an error in fix ave/time, then you can post a Q
about that.

Steve