I am having an issue when using the ave/time fix to record data, and I have been unable to find a solution. I wonder if anyone might be able to offer advice. Here is the issue:
When I have Nrepeat set equal to Nfreq, like above, the output file contains only the header, but no data. When I have Nrepeat < Nfreq, it works as expected. I thought this was due to the requirement that averaging periods do not overlap (i.e. that (Nrepeat-1)*Nevery < Nfreq ) but this should be just satisfied for Nrepeat = Nfreq, when Nevery = 1 as above. Indeed, if I set Nrepeat = 101, I get “ERROR: Illegal fix ave/time command”, which does not appear for Nrepeat = Nfreq.
So my question is, should this fix work for Nrepeat = Nfreq and Nevery=1 like I expect, and if so, what might the reason be that it doesn’t, given that no error message is printed?
I ran your script on my box, and get output on step 200. You won;t
get output on step 100 b/c you run a minimize first and it runs for a few
steps. Fix ave/time only operates during dynamics, not minimization.
So the dynamics run that follows can't do output on step 100 b/c there
all the preceding steps of dynamics weren't available.
I would definitenly try your script with the current version. I recall
some bug fixe that affects minimize/dynamics/ave-time since the older
versions you are using.