Changed the mdforces and md classes to use MPI all gather function

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

Changes are as follows:

iu_cluster_job_script.pbs : program should take less than 1 hr, so I changed the jobscript walltime.

md.cpp : Boundary calculation changed a bit to support MPI ALL gather functional use.

mdforces.cpp : removed MPI send / receive methods and replaced those with much better collective operation : all_gather.

kadupitiya commented 6 years ago

@jadhao I changed the program. Please have a look and let me know.