International Workshop on Massively Parallel Programming Now in Molecular Science＜終了＞

Outline

Date/Time:  10:20-16:10 on Monday, 28th January 2013
Venue:        Main Conference Room, Ground Floor, 55N Bldg., 
Nishi-Waseda Campus, Waseda University, Tokyo
Fee:            Free

 

 

* Organized by Prof. Hideo Sekino, Computer Science and Engineering, Toyohashi University of Technology　(TUT), and Dr. Kazuya Ishimura, IMS
* Supported by the Computational Materials Science Initiative (CMSI), and the Strategic Programs for Innovative Research (SPIRE), MEXT Japan
* Backed by Waseda Institute for Advanced Study

* The travel and accommodation expenses of CMSI participants could be paid by CMSI as long as the budget allows.

<Registration> **CLOSED**

Focus

several researchers who are engaged in massively parallel program developments in quantum chemistry, are invited from overseas and domestic. You can learn the programming techniques and know-how here extensively.

 

Program

[ International session chaired by ]       
10:20-10:25   Opening remarks
(TUT) Prof. Hideo Sekino 
10:25-10:30   Opening remarks
(Univ. of Tokyo/IMS) Prof. Kazuo Takatsuka
10:30-11:30   Algorithms and Software for Quantum Chemistry at Petascale and Beyond
(ANL) Dr. Jeff Hammond
11:30-12:00   Parallel implementation of the fragment molecular orbital method in GAMESS
(AIST) Dr. Dmitri G. Fedorov

12:00-13:30   lunch break

[ Japan session chaired by ]       
13:30-14:00   Divide-and-conquer quantum chemistry program in GAMESS:Implementation and application
(Waseda Univ.) Dr. Masato Kobayashi 
14:00-14:30   Performance improvement of FMO program for effective massively parallel execution on K-computer
(Kyushu Univ.) Dr. Yuichi Inadomi
14:30-15:00   Development of massively parallel molecular dynamics simulation software
including long-range Coulomb force calculation on K computer
(Nagoya Univ.) Dr. Yoshimichi Ando

15:00 － 15:20 coffee break

[ Discussion session chaired by Prof. Hideo Sekino (TUT) ]      
15:20-16:00   Free Discussion
16:00-16:10   Closing remarks
(TUT) Prof. Hideo Sekino

* This program would be changed without a notice.

 

Contact

Hiedo Sekino, sekino@tut.jp
Kazuya Ishimura, ishimura@ims.ac.jp

 

Profiles of Invited Speakers

Dr. Jeff Hammond, Assistant Computational Scientist, Leadership Computing Facility, Argonne National Laboratory. Dr. Hammond develops novel algorithms and software for quantum chemistry applications and statistical sampling (of molecular ensembles).  He developed the coupled-cluster response property module in NWChem (www.nwchem-sw.org) and has contributed to many other software projects, including MADNESS and Global Arrays.  His current research involves programming models and application porting for Blue Gene/Q, one-sided communication on supercomputers, and optimizing NWChem for heterogeneous architectures.
See https://wiki.alcf.anl.gov/parts/index.php/User:Jhammond for more information.

Dr. Dmitri G. Fedorov (senior research scientist, NRI, AIST, Japan) develops the FMO method for quantum-mechanical calculations of large molecular systems on massively parallel computers.

Dr. Masato Kobayashi, Assistant Professor, Waseda Institute for Advanced Study, Waseda University: Dr. Kobayashi is developing the linear-scaling qunatum chemical methods based on the divide-and-conquer method.
See https://sites.google.com/site/chemistmasatokobayashi/ for more information.

Dr. Yuichi Inadomi, Post-doctoral Fellow, Research Institute for Information Technology, Kyushu University.  Dr. Inadomi is working on OpenFMO quantum chemistry program for K-computer.

Dr. Yoshimichi Andoh, Research Associate, Dept. of Applied Chemistry, Nagoya University. Dr. Andoh is working on the highly parallelized molecular dynamics simulation program optimized for the K computer.