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softmaterialslab / nanoconfinement-md

This code allows users to simulate ions confined between material surfaces that are nanometers apart, and extract the associated ionic structure.
Apache License 2.0
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Production begin steps should change with time steps? #38

Closed smarru closed 6 years ago

smarru commented 6 years ago

This could be a non-issues, started a thread to discuss it.

Currently, it seems from the log messages that production begins always at 100000 steps. I am wondering if this should adapt to simulation time steps?

kadupitiya commented 6 years ago

@smarru Yes I think it should be. @jadhao what do you think about this?

jadhao commented 6 years ago

@smarru @kadupitiya Yes. We can set it to a fraction of the number of total steps S. For now, lets set it to 0.1 S

kadupitiya commented 6 years ago

Ok. Do you want me to map it inside the c++ program?

jadhao commented 6 years ago

Yes, that seems the best place for now. We can similarly adapt the density output frequency to S so that the program produces some result even for small S; it won't be very good, but at least we will have a plot.

kadupitiya commented 6 years ago

@jadhao Ok. I will do this.

kadupitiya commented 6 years ago

@smarru I have submitted that through a new pull request. @jadhao Please have a look and let me know if that is ok. Thanks

jadhao commented 6 years ago

@smarru @kadupitiya I believe this has been approved. Shall we close this issue

kadupitiya commented 6 years ago

Yes. I also think so.

smarru commented 6 years ago

Yes I verified this on nanohub as well.