SEAGrid Application Version and Resource Comparison with PGA
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#ApplicationDescriptionGroupGridChemSEAGrid Web Portal/Deskstop AppSpecial Instructions/Notes ICategorization for SEAGrid Application
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Computational ResourceVersionComputational ResourceVersionGroup 0
SEAGrid and GridChem working the same. Should verify with inputs.
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1GaussianAb initio Quantum ChemistryGroup 2Cometgaussian
g09
Cometg09Checkpoint file based restart to be verified
Strategy for checkpoint file saving for future retrieval

Versions or modules capability
1Group 1Missing in SEAGrid.org but available in GridChem. Should be straightforward to add view application catalog.
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BR2GordonGroup 2Missing in SEAGrid.org but available in GridChem. Requires some development.
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BR2Group 3Not available in GridChem. Interesting to either broad user community or specific users Sudhakar has contacted.
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Karstg03
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Bridges
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2LAMMPSMolecular DynamicsGroup 1BR2ImpCometGroup 4Obsolete or unavailable applications. May require help from a system admin to revive. No current demand.
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StampedeStampedeImpGroup 5Out of scope applications like Trinity, MrBayes, etc. We could do this (code is available on supported machines) but others already doing it better.
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CometBR2
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GordonGordon
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Karst
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3AbaqusFinite Element Analysis, EnginneringGroup 1CometLatest available 6.4.1Comet
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GordonGordonThis requires a license provided by local/remote provider. On Comet there is way to check license availability

If the licence availability fails fail the experient
For licensed softare we need to verify this and should have code to check this during job submission
#SBATCH -L abaqus:24 on comet
#PBS -v Catalina_license_request_list=abaqus_16 on gordon

Future: If licences are not free the job should wait in the queue and try for certain amount of time for certain number o f times before actually fails.
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4NWChemComputational Chemistry/MDGroup 0StampedenwchemCometnwchem
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Group 0CometStampede
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5TINKERComputational Chemistry/MM/MCStampedemonteStampedemonte
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6DFTB+Semi empirical Quantum ChemistryGroup 1StampedeStampede
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7MolcasComputational Chemistry QMGroup 1StampedeStampede
Deployed for Ed Koker at NCSU and potential photochemistry applications
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Karst
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8GAMESSComputational Chemistry QMGroup 1CometgamessGordon
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BR2
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Comet
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Stampede
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Karst
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9Sander (Amber Package)Molecular Dynamics / MMGroup 1Cometamber_ptraj
amber_sander
amber_pmemd
BR2amber_sander6
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Comet
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Stampede
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Karts
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10GROMACSMolecular Dynamics/MMGroup 1Cometmdrun_mpi
grompp_mpi
Stampedemdrun_mpi5
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Forge
Ranger
BR2mdrun
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Cometmdrun_mpi
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Karstmdrun
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11QChemQuantum ChemistryGroup 1CometComet
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12CP2KMolecular DynamicsGroup 1Cometcp2kCometcp2k
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Stampede
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13Quantum EspressoComputational Chemistry/QMGroup 2Cometbands, projwfc, turbo_spectrum, pw_exportCometpw.xWe need to support data reuse from a previous job based on jobID (local HPC JobID)2
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Stampedeplotband, episilon, etc....Stampede
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Bridges
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14DDSCatDiscrete Dipole ScatteringGroup 1CometComet
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15NEK5000Computional Fluid Dynamics/Spectral ElementsGroup 1CometBR2This requires adding a Visit execution followed by ffmpeg image manipulations as post processing 4
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Comet
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16AbinitGroup 2CometBR2Reuse of WFK file expected. This could be 100GB file!3
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Comet
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Stampede
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Bridges
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17CPMDGroup 3Currently not available in GridChemBR2
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Comet
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Karst
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18NAMDGroup 3BR2
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Stampede
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Karst
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19OPENFOAMGroup 3Currently not available in GridChemBR2
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StampedeRizwan's group may use this when ready
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20TrinityGroup 5Mason
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21YASMQuantum Chemistry ApplicationGroup 4Comet
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Stampede
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22PSIQuantum Chemistry ApplicationGroup 3Currently not available in GridChemCometDaniel Crawfords's Code. Sudhakar promised to be added at the earliest. Will be part of chemistry S2I2 award if made so potentially important.
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23MPMCMonte Carlo ApplicationGroup 4Comet
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24DockGroup 3Bhanu has some efficient implementation that could be leveraged!
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25AutoDock Group 3BR2
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Karst
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26CharmmGroup 3Paramchem software
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27ORCAGroup 3KarstKrishnan Raghavachari's group at IU may be interested.
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28QMCPackGroup 4
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29ADFGroup 4licensed software
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30DMol3Group 4licensed software
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31CastepGroup 4licensed software
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32Wien2KGroup 4Kind of opensource
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33Aces3Group 3licensed software
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34Quild(ADF)Group 4
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35OpenMMGroup 3Part of the proposal to NSF with Sandra Gesing, ND
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36DLPolyGroup 4Karst
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37yamboGroup 3
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38cgenffGroup 3Paramchem project software running on cgenff.paramchem.org now!
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39AM3Karst
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40AnsysKarst
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41GulpKarst
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42SiestaKarst
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43MrbayesKarst
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44PaupKarst
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45Ncbiblast+Karst
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46PhylipKarst
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47RosettaKarst
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48MatlabKarst
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49RKarst
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50Explor-NIHKarst
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51AutoDock-VinaAutoDock Vina to launch with single LigandStampede
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52Vina-MultipleAutoDock Vina to launch with multiple LigandsStampede
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Sheet1
SEAGrid Applications