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radical-cybertools / radical.repex.at

This is the github location for RepEx developed by the RADICAL team in conjunction with the York Lab.
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Exchange step times for 2d Amber example #15

Closed antonst closed 8 years ago

antonst commented 9 years ago

While performing some runs I have noticed significant difference in time it requires to perform an exchange. For example, when we have 36 replicas (6*6), time to perform exchange of temperatures will be around 20 seconds, while salt concentration exchange will be around 300 seconds. I can only explain this by the fact that for salt concentration we are calling Amber to perform some "calculations". The only explanation I have as of now is that it takes a lot of time to perform those "calculations" since MD run for both dimensions is around 25 seconds for the current example.

Thanks, Antons

antonst commented 9 years ago

Timings were added by the latest commit so you can check this yourself