[lammps-users] output maximum displacement/velocity in system?

Hi All,

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.

Thanks,

Dave

David E. Farrell

Graduate Student

Mechanical Engineering

Northwestern University

email: [email protected]…435…

It wouldn't be hard to add max(x) and min(x) math operators to the
variable command
for formulas. But as of now, I think the answer to your Q is no.

Steve

Gotcha, I may just go into the code and see if I can’t just add those in myself for the moment.

Thanks,

Dave

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.

Steve

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.

Dave