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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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integration with xsede #66

Open jadhao opened 6 years ago

jadhao commented 6 years ago

we are working on hosting the accelerated MPI version on nanohub Purdue clusters; would like to integrate with xsede to reduce wait times. we have an xsede nano account.

kadupitiya commented 6 years ago

Now app is configured to run on conte (https://www.rcac.purdue.edu/compute/conte) cluster. We have to request the installation of the new version.

kadupitiya commented 6 years ago

@jadhao : Now nanoconfinement app V2 available. please check that using following link: https://nanohub.org/tools/nanoconfinement/

jadhao commented 6 years ago

@kadupitiya @smarru @spamidig @foxsden Thanks to Kadupitiya, we have the app v2 running with MPI on purdue. I launched it with 200,000 (which is 10x the v1 default), got 5 min queue time and the simulation finished in 10 mins. the result was much better converged and enables us to draw conclusions (it gets smoother as you touch and move above 1 million steps). I think we should move on the xsede integration to reduce wait times and accelerate simulation further. @smarru @spamidig Can we please have the enanobio account on xsede all set for this; I still can not log in? We can take first steps towards the integration at codenano Purdue.