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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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transition openmp to mpi #3

Closed jadhao closed 6 years ago

jadhao commented 6 years ago

agenda for ~ 1 month.

jadhao commented 6 years ago

I think we have made good progress on this issue. @kadupitiya has done excellent work in designing an openMP-MPI hybrid scheme to accelerate the code. We are working on some final steps in enhancing performance on energy computations; a good chunk of work has been done. Issue remains open for now-- hoping to close soon.

kadupitiya commented 6 years ago

I will send the final version for this tomorrow morning. Final set of jobs are submitted but has not started yet.

jadhao commented 6 years ago

this issue is resolved