[Swift-devel] [Bug 72] New: Campaign for scaling wf up to 244 molecules

[bugzilla-daemon at mcs.anl.gov]

http://bugzilla.mcs.anl.gov/swift/show_bug.cgi?id=72

           Summary: Campaign for scaling wf up to 244 molecules
           Product: App-MolDyn
           Version: unspecified
          Platform: Macintosh
        OS/Version: Mac OS
            Status: NEW
          Severity: normal
          Priority: P2
         Component: FreeEnergyForMolecules
        AssignedTo: nefedova at mcs.anl.gov
        ReportedBy: nefedova at mcs.anl.gov
                CC: swift-devel at ci.uchicago.edu


Campaign: scaling wf up to 244 molecules

Campaign Leader: Veronika Nefedova

Project: Swift

Technology: Molecular Dynamics Application

Objective:

The Molecular Dynamics workflow at present can't be reliably executed for large
number of molecules (100+). Execution fails for 244 molecules due to some
problems with Falcon/Swift interactions. 

Benefits:

Executing  workflow for large number of molecules would enable the Molecular
Dynamics group to run large simulations in one step which would increase the
productiveness.

Implementation Details:

1. Analyze logs from the failed runs
2. If some information is missing from the logs -- add new debug printouts and
repeat the run.
3. Act on the findings -- make corrections to either Swift or Falcon; repeat
the run.
4. Repeat stages 1-3 until 244 molecules run successfully reliably.

Deliverables:

1. Falcon code that could be installed on any system to handle 100+ molecule
runs
2. Swift code that works correctly with Falcon (in svn)


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