integration with xsede

[jadhao]

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]

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]

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

[jadhao]

@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.