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Summary of activities outlined on Sept. 20 group meeting:
1. Massive Materials Simulations (MSim)
Get timing tests on scaling with number of processors and number of atoms
on all available supercomputers (Cray T3D, Intel Paragon, IBM SP2,
SGI PC, KSR, Cray C90). (MI)
Update GUI for easy use (M. Carlson).
Put into production mode on as many computers as possible (MI, TC)
Prepare plan for incorporation of all features and a timeline (TC, GG).
Future computer science developments (S. Taylor, TC).
2. NEIMO (Vaidehi, A. Jain, MI, TC)
Incorporate into KSR version of MSim. (MI, VN, TC).
Use for grand challenge applications (VN, TC).
3. Quantum Chemistry
Get timing tests on scaling with processors and atoms. (S. Dasgupta)
PS-GVB (R. Friesner will send material for Columbia efforts, R. Murphy,
M. Ringnalda, J.-M. Langlois)
GVB-RCI-SCF. F. Faglioni
R-GVB. R. Muller, T. Takeuchi
4. Density Functional Theory
(X. Chen, X. Hua, J.-M. Langlois)
Get scaling with number of atoms and with processors (XEC).
Periodic Boundary Conditions (XEC)
Finite systems (JML)
5. Monte Carlo Simulations
Boltzmann Biased-Continuous Conformation (BB-CC) Method (D. Lu)
Protein folding (MJC, DL)
Polymer thermodynamics (DL, VN, GG)
6. Virus Rhv14 using MSim.
(VN, B. Ramirez, R. Bertsch)
Simulations of virus opening (500,000 atoms) (VN)
Graphics and Videos (BR, VN, RB). Include model of membrane and receptor
7. Gas Diffusion (SDG, S. Kashihara, MI, GG, M. Belmares)
Graphics (SDG, SK, J. Kendall)
8. DNA-RNA-proteins, drugs. K. Brameld, SDG, BER
J. Hu, Tahir
Graphics. JH, DL
10. SAM. JJG, CFF
11. Corrosion project. S. Ramachandran, B. Tsai, M. Blanco,
12. Wear project. S. Jiang, MB
13. Demulsifier project. M. Diallo, MB.
14. Protein design. BER, SDG, JK
15. Alpha Helix folding. RB, VN
16. VPO Catalysis. FF, JK(graphics)
17. HgCdTe project. JH, BLT, A. Mintz,
18. MSC computer network including outside supercomputers.
19. GaN project.
(SDG, XEC, JH, Eli Jacobson)
20. ROMP polymerization. C. Kankel, JK
21. Polymer simulations: MPB, GG, TC, SDG,
22. Organic superconductors.
23. Amorphos metals M. Li, TC
24. Refinery Project. J. Perry.
25. Scale project. MB.
26. Nylon project. SDG, Upchurch
If I should have assigned you to a project but forgot, please send
email correcting it. If I left off a project, please add it. Also suggest
any neat videos that we can do.
Wherever possible we should have applications that are outstanding in
terms or size or complexity and which indicate the power of the methods and
programs developed here.
For each project we should have good visual aids to explain the
project (color prints or view graphs, video where appropriate)
We should also have a good story on the importance of the
applications -- why is it important.
I would like for everyone in the group to volunteer wherever possible
to help others put together a nice story.
We will get together at 1pm on Thursday Sept. 28 to see where
everything is. Please have specific plans by then. wherever possible bring
draft of figures or videos you recommend that we use.