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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Closed kadupitiya closed 6 years ago

kadupitiya commented 6 years ago

Added a new parameter(-d) for aprun command and removed unwanted export from the jobscript. Corrected a small error in Makefile.

kadupitiya commented 6 years ago

@jadhao , Can you please have a look? Thank you!

jadhao commented 6 years ago

I added a comment just above the last line to tell the user -d is referring to ppn-- they should match

-d refers to number of cores. this should match ppn in Line 2.

kadupitiya commented 6 years ago

Closing the pull request.