Ah, that makes sense.
I may have to look into adding it. I wonder if it would be possible to only save the needed steps, so that the extra memory used is proportional to the averaging time-frame times the number of variables per atom to be averaged.
Dave
David,
You’ll need to make sure it works in a multi-processor sense, since particles can move from one processor to the next. In essence would create the need of some type of average array holding all atoms on each processor, which becomes unpractical in a memory sense when you run say a million atom system over 125 processors.
Pieter