Hello – a question concerning some knobs associated with the fix_ave/time command:
I use the following simple input script to describe my question:
A format I didn’t expect – in particular, I would expect the timestep = 0 to be supressed.
Why? It can accurately compute the average you are requesting on the current step (which is 0), so it does.
In the comments for nextvalid(), it says:
can be this timestep if multiple of nfreq and nrepeat = 1
which is the case.
I think you will get the same behavior for any values of nevery
and nfreq, so long as nrepeat = 1.
Steve
Steve –
Ok – I see the intent. Just kludging a workaround for some multiscale FEM-MD coupling. Thanks,
Peter