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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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updated the missed force.h file #22

Closed kadupitiya closed 6 years ago

kadupitiya commented 6 years ago

@jadhao : I have updated the force.h file. There are other two files which has small format changes. It will take a minute to check those. In md.cpp file I enhanced the equations. Please check this and let me know. Thank you!

kadupitiya commented 6 years ago

@jadhao : okay. I hope this will work. Thanks

jadhao commented 6 years ago

@kadupitiya it compiled! is the job script ready and optimized for launch? how much time I expect it to finish in? right now it has 4 nodes and 16 procs each. omp_num_threads is set to 16-- is that right?

kadupitiya commented 6 years ago

@jadhao I have sent you another pull request with optimum settings. With 16 nodes it will only take about 13 mins.