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smog-server / OpenSMOG

OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.
MIT License
11 stars 6 forks source link

report performance #45

Closed Whitford closed 2 years ago

Whitford commented 2 years ago

For the reporters, if the remaining time is being estimated, then we could also write out the performance (steps/day) along with it. This can be very helpful when watching to see if your job is running well. It should be trivial to add.

Whitford commented 2 years ago

see issue #52