A | B | C | D | E | F | G | H | K | W | X | Y | Z | AA | AB | AC | AD | AE | |
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1 | # | Application | Description | Group | GridChem | SEAGrid Web Portal/Deskstop App | Special Instructions/Notes I | Categorization for SEAGrid Application | ||||||||||
2 | Computational Resource | Version | Computational Resource | Version | Group 0 | SEAGrid and GridChem working the same. Should verify with inputs. | ||||||||||||
3 | 1 | Gaussian | Ab initio Quantum Chemistry | Group 2 | Comet | gaussian g09 | Comet | g09 | Checkpoint file based restart to be verified Strategy for checkpoint file saving for future retrieval Versions or modules capability | 1 | Group 1 | Missing in SEAGrid.org but available in GridChem. Should be straightforward to add view application catalog. | ||||||
4 | BR2 | Gordon | Group 2 | Missing in SEAGrid.org but available in GridChem. Requires some development. | ||||||||||||||
5 | BR2 | Group 3 | Not available in GridChem. Interesting to either broad user community or specific users Sudhakar has contacted. | |||||||||||||||
6 | Karst | g03 | ||||||||||||||||
7 | Bridges | |||||||||||||||||
8 | 2 | LAMMPS | Molecular Dynamics | Group 1 | BR2 | Imp | Comet | Group 4 | Obsolete or unavailable applications. May require help from a system admin to revive. No current demand. | |||||||||
9 | Stampede | Stampede | Imp | Group 5 | Out of scope applications like Trinity, MrBayes, etc. We could do this (code is available on supported machines) but others already doing it better. | |||||||||||||
10 | Comet | BR2 | ||||||||||||||||
11 | Gordon | Gordon | ||||||||||||||||
12 | Karst | |||||||||||||||||
13 | 3 | Abaqus | Finite Element Analysis, Enginnering | Group 1 | Comet | Latest available 6.4.1 | Comet | |||||||||||
14 | Gordon | Gordon | This 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. | |||||||||||||||
15 | 4 | NWChem | Computational Chemistry/MD | Group 0 | Stampede | nwchem | Comet | nwchem | ||||||||||
16 | Group 0 | Comet | Stampede | |||||||||||||||
17 | 5 | TINKER | Computational Chemistry/MM/MC | Stampede | monte | Stampede | monte | |||||||||||
18 | 6 | DFTB+ | Semi empirical Quantum Chemistry | Group 1 | Stampede | Stampede | ||||||||||||
19 | 7 | Molcas | Computational Chemistry QM | Group 1 | Stampede | Stampede | Deployed for Ed Koker at NCSU and potential photochemistry applications | |||||||||||
20 | Karst | |||||||||||||||||
21 | 8 | GAMESS | Computational Chemistry QM | Group 1 | Comet | gamess | Gordon | |||||||||||
22 | BR2 | |||||||||||||||||
23 | Comet | |||||||||||||||||
24 | Stampede | |||||||||||||||||
25 | Karst | |||||||||||||||||
26 | 9 | Sander (Amber Package) | Molecular Dynamics / MM | Group 1 | Comet | amber_ptraj amber_sander amber_pmemd | BR2 | amber_sander | 6 | |||||||||
27 | Comet | |||||||||||||||||
28 | Stampede | |||||||||||||||||
29 | Karts | |||||||||||||||||
30 | 10 | GROMACS | Molecular Dynamics/MM | Group 1 | Comet | mdrun_mpi grompp_mpi | Stampede | mdrun_mpi | 5 | |||||||||
31 | Forge Ranger | BR2 | mdrun | |||||||||||||||
32 | Comet | mdrun_mpi | ||||||||||||||||
33 | Karst | mdrun | ||||||||||||||||
34 | 11 | QChem | Quantum Chemistry | Group 1 | Comet | Comet | ||||||||||||
35 | 12 | CP2K | Molecular Dynamics | Group 1 | Comet | cp2k | Comet | cp2k | ||||||||||
36 | Stampede | |||||||||||||||||
37 | 13 | Quantum Espresso | Computational Chemistry/QM | Group 2 | Comet | bands, projwfc, turbo_spectrum, pw_export | Comet | pw.x | We need to support data reuse from a previous job based on jobID (local HPC JobID) | 2 | ||||||||
38 | Stampede | plotband, episilon, etc.... | Stampede | |||||||||||||||
39 | Bridges | |||||||||||||||||
40 | 14 | DDSCat | Discrete Dipole Scattering | Group 1 | Comet | Comet | ||||||||||||
41 | 15 | NEK5000 | Computional Fluid Dynamics/Spectral Elements | Group 1 | Comet | BR2 | This requires adding a Visit execution followed by ffmpeg image manipulations as post processing | 4 | ||||||||||
42 | Comet | |||||||||||||||||
43 | 16 | Abinit | Group 2 | Comet | BR2 | Reuse of WFK file expected. This could be 100GB file! | 3 | |||||||||||
44 | Comet | |||||||||||||||||
45 | Stampede | |||||||||||||||||
46 | Bridges | |||||||||||||||||
47 | 17 | CPMD | Group 3 | Currently not available in GridChem | BR2 | |||||||||||||
48 | Comet | |||||||||||||||||
49 | Karst | |||||||||||||||||
50 | 18 | NAMD | Group 3 | BR2 | ||||||||||||||
51 | Stampede | |||||||||||||||||
52 | Karst | |||||||||||||||||
53 | 19 | OPENFOAM | Group 3 | Currently not available in GridChem | BR2 | |||||||||||||
54 | Stampede | Rizwan's group may use this when ready | ||||||||||||||||
55 | 20 | Trinity | Group 5 | Mason | ||||||||||||||
56 | 21 | YASM | Quantum Chemistry Application | Group 4 | Comet | |||||||||||||
57 | Stampede | |||||||||||||||||
58 | 22 | PSI | Quantum Chemistry Application | Group 3 | Currently not available in GridChem | Comet | Daniel Crawfords's Code. Sudhakar promised to be added at the earliest. Will be part of chemistry S2I2 award if made so potentially important. | |||||||||||
59 | 23 | MPMC | Monte Carlo Application | Group 4 | Comet | |||||||||||||
60 | 24 | Dock | Group 3 | Bhanu has some efficient implementation that could be leveraged! | ||||||||||||||
61 | 25 | AutoDock | Group 3 | BR2 | ||||||||||||||
62 | Karst | |||||||||||||||||
63 | 26 | Charmm | Group 3 | Paramchem software | ||||||||||||||
64 | 27 | ORCA | Group 3 | Karst | Krishnan Raghavachari's group at IU may be interested. | |||||||||||||
65 | 28 | QMCPack | Group 4 | |||||||||||||||
66 | 29 | ADF | Group 4 | licensed software | ||||||||||||||
67 | 30 | DMol3 | Group 4 | licensed software | ||||||||||||||
68 | 31 | Castep | Group 4 | licensed software | ||||||||||||||
69 | 32 | Wien2K | Group 4 | Kind of opensource | ||||||||||||||
70 | 33 | Aces3 | Group 3 | licensed software | ||||||||||||||
71 | 34 | Quild(ADF) | Group 4 | |||||||||||||||
72 | 35 | OpenMM | Group 3 | Part of the proposal to NSF with Sandra Gesing, ND | ||||||||||||||
73 | 36 | DLPoly | Group 4 | Karst | ||||||||||||||
74 | 37 | yambo | Group 3 | |||||||||||||||
75 | 38 | cgenff | Group 3 | Paramchem project software running on cgenff.paramchem.org now! | ||||||||||||||
76 | 39 | AM3 | Karst | |||||||||||||||
77 | 40 | Ansys | Karst | |||||||||||||||
78 | 41 | Gulp | Karst | |||||||||||||||
79 | 42 | Siesta | Karst | |||||||||||||||
80 | 43 | Mrbayes | Karst | |||||||||||||||
81 | 44 | Paup | Karst | |||||||||||||||
82 | 45 | Ncbiblast+ | Karst | |||||||||||||||
83 | 46 | Phylip | Karst | |||||||||||||||
84 | 47 | Rosetta | Karst | |||||||||||||||
85 | 48 | Matlab | Karst | |||||||||||||||
86 | 49 | R | Karst | |||||||||||||||
87 | 50 | Explor-NIH | Karst | |||||||||||||||
88 | 51 | AutoDock-Vina | AutoDock Vina to launch with single Ligand | Stampede | ||||||||||||||
89 | 52 | Vina-Multiple | AutoDock Vina to launch with multiple Ligands | Stampede | ||||||||||||||
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