News & Events
Kick Off Meeting
6-10 July 2009
Annual Meeting OakRidge
6-10 April 2010
Annual Meeting UZH
15-17 September 2010
Annual Meeting
11- 19 April 2011
Sinergia project, Annual meeting, Zurich, 15-17 September 2010
Program for the meeting
| Wednesday, September 15, 2010 | ||
| 08:45 | We meet at the Reception of the Coronado hotel, Hans-Beat takes you to the Meeting room 11-F-06 in the Institute of Organic Chemistry | |
| 9:00 | Welcome | Kim |
| 9:10 | Stacking Disorder of a Tetracyclic Benzene Derivative - Where are we? - What could be published? - Additional work that is necessary or desirable |
Han-Beat |
| 9:15 | Background of the problem | Tara |
| 9:30 | Results in Bern - Numerical simulation of analytical model (6 lines of data as in Z. Krist., Lorentz back-corrected, code: gar29) - extended models (14 lines of data, TW-integration, proper Lorentz correction) - 4 layers+tilt (code: gas19) - 4 layers+tilt+U1+U2+U3 (code: gas17) - simplified 5-layer models (codes: gas16, gas18) - z-shift model (code: gas23) - missing: Numerical simulation of analytical model (no tilt) with 14 data lines - Iobs vs Icalc: remaining systematic differences - Structural results (statistics of stacking sequences - cloning - importance of cloning (avoid fitness bias) - creation of a (nearly) noise-free reference data (model based on gas18) - refinement of model gas18 vs. reference data - comparison with refinements by Vickie
|
Jürg |
| 10:00 | Discussion | |
| 10:30 | Coffee Break | |
| 11:00 | Progress on Using Supercomputers for Studying Stacking Disorder of a Tetracyclic Benzene Derivative - testing global optimization models (differential evolution, genetic algorithm, swarm calculation, based on model gas18) - refinement of model gas18 vs. reference data - comparison with refinements by Jürg |
Vickie |
| 11:30 | Discussion | |
| 12:00 | Work plan for additional calculations ( if any) | |
| 12:30 | Lunch | |
| 13:30 | Drafting a frame work for a publication (paragraph headings and 1-2 sentences) | All |
| 14:30 | Data processing after reciprocal space reconstruction, but before data analysis | Thomas |
| 15:00 | Advances at Topaz | Christina |
| 16:00 | Coffee Break | |
| 16:30 | Status of single crystal reduction software at SNS | Pete |
| 17:00 | Expanding on the frame work for a publication | Pete, Jürg, Tara, Vickie, Thomas, Hans-Beat | Thursday, Sept 16, 2010 |
| 09:00 | Progress report on software development - summary of report presented at previous meeting - what has been done since Structure of the Program Crystallographic and computational aspects |
Michal |
| 10:00 | Discussion | All |
| 10:30 | Coffee break | |
| 11:00 | Progress report on software development, a list of questions by Michal: General questions: - What type of computer should I use for further software development? - How should scalability of the code be tested/proved? - What could be done to make the program development more Synergistic? - The program should work on: single computer and supercomputer. Should it also work on a network of different computers? (i.e. is this option important for us). More detailed technical questions: - Is it important (and why) to have hybrid MPI + OpenMP? Does it make sense to start with MPI only? - Can OpenMP be replaced by something else (e.g. boost::threads), advantages / disadvantages of OpenMP? - Is there (in practice) an alternative for MPI on distributed memory systems? - How can fault tolerance be introduced? - File system on supercomputer. How can/should data (e.g. measured intensities) be accessed by processes on/from various nodes? - Does anybody know a parallel optimization library which could be useful for our software? - Data Formats (for experimental data) - Documenting the software |
Michal |
| 12:30 | Lunch | |
| 13:30 | Progress report on software development
- what next, when and why? (work plan for the next 6 months) - naming the software |
|
| 14:30 | Tagging Least-Squares to Differential Evolution |
Hans-Beat |
| 15:00 | Current and emerging scientific computing architectures and their utility to experimental science/crystallography |
John |
| 16:00 | Coffee break | |
| 16:30 | Proposal submission - NaLnF4 (submitted Sept. 25) - future proposals (Pigment red 170, - Mn3[Mn(CN)6](D2O)6.xD2O, others?) | All |
| Friday, Sept 17, 2010 | ||
| 09:00 | Quadrature, Monte-Carlo and Diffuse Scattering | Robert |
| 10:00 | Discussion - consequences for software development? |
|
| 10:30 | Coffee Break | |
| 11:00 | Computational Chemistry at ORNL | Robert |
| 12:00 | Tara’s research proposal (to be submitted to UT by Christmas) ??? Tara’s work plan for the next six months | Tara |
| 12:30 | Lunch | |
| 13:30 | Business meeting - Michal’s visit to SNS, dates, scope and finances - Tara’s visit to Zürich, dates, scope and finances - NaLnF4 experiment finances - money transfer to the University of Tennessee - continuation of project and matching funds - next meeting in Knoxville |
|
| 16:30 | Reserve time, If not needed: group discussion on Tara’s current research with Tara, Vickie, Robert, Hans-Beat, others. |
|
| 19:00 | Final Dinner |
Material
Symposium PowerPoint presentations
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Participants
Institute of Organic Chemistry, University of Zürich |
Department of Chemistry and Biochemistry, University of Bern and Institut of Organic Chemistry, University of Zürich |
Institute of Organic Chemistry, University of Zürich |
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Oak Ridge National Laboratory |
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Institute of Organic Chemistry, University of Zürich |
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University of Tennesee, Oak Ridge National Laboratory |
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Department of Chemistry and Biochemistry, University of Bern |
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Oak Ridge National Laboratory |
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Institute of Organic Chemistry, University of Zürich |
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Oak Ridge National Laboratory |
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Oak Ridge National Laboratory |
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| University of Tennessee, Oak Ridge National Laboratory | |
| Laboratorium für Kristallographie, ETHZ | |
| Institute of Organic Chemistry, University of Zürich | |
| Laboratorium für Kristallographie, ETHZ |
