Using dump or fix ave/time to calculate average positions

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1

I’m trying to have a an output file of the positions (x,y,z) of each of the atoms in my simulation averaged over “N” time steps. The “dump” command gives me the output file but only for specific time steps, not as average over N time steps. Can I do that with the “dump” command? if not, is “fix ave/time” going to be useful?

Thanks,
Mehdi Zanjani

2

I’m trying to have an output file of the positions (x,y,z) of each of the atoms in my simulation averaged over “N” time steps. The “dump” command gives me the output file but only for specific time steps, not as average over N time steps. Can I do that with the “dump” command? if not, is “fix ave/time” going to be useful?

Thanks,
Mehdi Zanjani

3

Fix ave/time is not useful, but fix ave/atom is. It can
produce time-averaged coordinates every N steps,
which can then be put into a dump file, so long as the
dump file also writes out every N steps.

Steve