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くにひとやすもと
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2 Web server-500.cc.kyushu-u.ac.jp

3 Subject: (PS, PDF, Word, ) Subject (# )

5 GriPhyN project Sloan Digital Sky Survey EU-Data Grid project Earth System Grid escience KISTI China National Grid project GIMPS

6 GriPhyN (Grid Physics Network) Astronomy: The Sloan Digital Sky Survey LIGO: Detecting Einstein's Gravitational Waves High-Energy Particle Physics

7 The Sloan Digital Sky Survey

8 [ ] Virtual Data Earth System Grid 10TB 100

9 The Open Science Grid Consortium GridCat

10 [VO(Virtual Organization) ] GriphyN VO Grid3 Cumulative Data Consumed 25 Oct ~ 25 Nov 2003 Grid3 Cumulative CPU Usage 25 Oct ~ 25 Nov TB

11 Application Development and Execution Process Specify a Different Workflow /usr/local/bin/fft /home/file1 FFT ApplicationDomain FFT filea Abstract Workflow transfer filea from host1:// home/filea Pick different Resources to host2://home/file1 Concrete Workflow Application Component Selection Resource Selection Data Replica Selection Transformation Instance Selection DataTransfer Domain Mapping Run-Time Retry Execution Environment host2 host1 Data host2 Data Failure Recovery Method

13 NAREGI の場合 Tflops SINET

14 NAREGI Grid Workflow: application program input/output data.

15 NAREGI Grid Workflow: job submit We can run application program according to the computational flow defined on the screen by selecting Run menu.

17 Grid enabling of the GAMESS FMO prog. Init Modulization to Coarse-Grained parts Frag. Density Conv? Frag. Density Frag. Density Customize I/O & comm. in each module Frag. Pair Frag. Pair Frag. Pair Total Energy write workflow in terms of standard shell + rsh/rcp etc.. Energy Grad. Struct. update Energy Grad. Workflow shell # # (init_fmo) # : in # : out n = Energy 1 Grad. while($n <= $NFRG) echo "init fragment:$n" rsh $NODES[$n] "(cd $HOME;./rungmst11 $INPUT t node $n out$n >& /dev/null; mv -f $INPUT.out n ++ end wait deploy each module and translate shell scripts into NAREGI workflow n = 1 while($n <= $NFRG) if($my!= $NODES[$n]) then rcp $NODES[$n] :$HOME/out$n out$n >& /dev/null n++ end wait Shell scripts

18 NII Resources IMS Resources

21 FMO FMO RPC FMO

22 FMO Optimizer TINKER Energy Gradient Gradient Gradient update

23 Visualizer receives latest results via files from simulator. The following components work cooperatively. Initiation Barrier: waits for starting of Visualizer. Update Notifier: notifies Visualizer of new computation results. Termination Requester: requests Visualizer to terminate. Workflow Example Loop Simulator Initialization Initiation Barrier Notification Simulator Iterative Calculation Computation Results MPI Parallel Visualizer Check Update Notifier Notification Simulator Termination Termination Requester Request

24 A A A B A B A B B B B A

25 B B B B 1 2 +

26 MD / MPI MO MD MO

27 A A A A 1 N Optimizer Termination Requester Update Notifier Simulator Initialization Simulator Iterative Calculation Check Loop Initiation Barrier Termination Request Notification Notification Workflow Example latest results Check (cont)

28 (cont) A A A A 1 N

30 ssh RPIM Interface rsh SCore GRAM MPI Core Vendor MPI IMPI IMPI TCP/IP Latency-aware Communication Topology Request Interface Request Layer P2P Interface Mediator tools PMv2 MX O2G vendor MPI

31 1 2 Mediator A Mediator Sim. Sim. B B B PROGRAM MAIN CALL MPI_INIT Mediator call dex_join (color, ) A Mediator Sim. B call dex_register_quantum Mediator B (,,, A, ) call dex_send(byte, a) CALL MPI_FINALIZE call dex_receive(byte, b, ) END

32 Mediator) RISM FMO)

Lysozyme functionality in solvent Whole electronic

RISM-FMO and electronic density changes according to

Hydrate structure binding (NAG) 2 CH 3 Whole electronic

33 Lysozyme functionality in solvent Whole electronic structure of Lysozyme in solvent is analyzed by using RISM-FMO and electronic density changes according to the position of proton transfer. Hydrate structure binding (NAG) 2 CH 3 Whole electronic structure RISM-FMO on Grids Proton at Glu35 Solvent distribution Proton at Glycosidic O

34 ( )

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untitled 1 NAREGI 2 (NSF) CyberInfrastructure Teragrid (EU) E-Infrastructure EGEE Enabling Grids for E-science E ) DEISA (Distributed European Infrastructure for Supercomputing applications) EPSRC) UK e-science