App could print the amount of data the run will generate, in MB/GB

rmcgibbo / openmm-cmd

OpenMM Command Line Application

7 stars 3 forks source link

Open rmcgibbo opened 10 years ago

leeping commented 10 years ago

Yes, that would be nice. How accurate do we want to be?

rmcgibbo commented 10 years ago

I think just (n_steps / traj_freq) * n_atoms * 32bits is pretty close, if not perfect.