I am curious if there is a way (without resorting to coding up my own method) to output the maximum velocity or displacement within my simulated system while the simulation is running (say as a thermo output or part of a dump). I see a way to get an average of these quantities, but not maximum or minimum.
See the new compute reduce command (today's patch) which
upgrades the previous compute sum command. This was easier
than doing it thru a new variable formula option.
Will do - I also implemented a compute max command based off the compute sum command. If you want, I can package that up and send it your way. But it sounds like your new function will have more functionality.