UNICORE Towards production quality grid environment Piotr

UNICORE – Towards production quality grid environment Piotr Bała N. Copernicus University – Toruń (PL) ICM Warsaw University (PL) Funding by European Commission Grant No. IST-1999 -20247 (EUROGRID) and IST-2001 -32257 (GRIP) Piotr Bała CGW 03 27/10/2003 1

EUROGRID Vision Build a European Grid infrastructure that gives users a seamless, secure access to High Performance Computing resources and that advances computational science in Europe Piotr Bała CGW 03 27/10/2003 2

GRIP Project Extend EUROGRID to cooperativity with globus middleware. Provide UNICORE users with access to resources avaliable trough globus. Piotr Bała CGW 03 27/10/2003 3

UNICORE architecture UNICORE Client UNICORE Gateway B Insecure Internet UNICORE Gateway A UNICORE Server (NJS) TSI NQE (Cray T 3 E) Piotr Bała PBS (Linux cluster) CGW 03 27/10/2003 5

UNICORE Security § Based on the PKA § Industrial standard X 509 § Secure communication • Gateway, NJS cetificates • Gateway, NJS check user certificate • Multiuple CA accepted § User certificates • User certificate stored in client • Public key stored in UUDB database at each site • PKA mapped to user account (XLOGIN) – more than one certificate can map to xlogin – multiple CA allowed • Multiple certificates allowed Piotr Bała CGW 03 27/10/2003 6

UNICORE § § § Stable and reliable Allows access to production systems Open. Source Commercial Support Available (UNICORE Pro) Interoperability with Globus (GT 2, GT 3) § (see R. Menday talk tomorrow) Piotr Bała CGW 03 27/10/2003 7

UNICORE § § § Stable and reliable Allows access to production systems Open. Source Commercial Support Available (UNICORE Pro) Interoperability with Globus (GT 2, GT 3) • (see R. Menday talk tomorrow) § Pratial support of OGSA standard • (see next talk) Piotr Bała CGW 03 27/10/2003 8

EUROGRID resources § European HPC GRID testbed § Agreement on security standards, certification, access policies etc. CRAY SV 1 (16 PE) SUN E 1000 (24 PE) SGI O 2000 (32 PE) Linux Cluster (4 PE) Linux Cluster (16 PE) SGI O 2000 (64 PE) SGI Onyx 2000 (64 PE) IBM SP 4 FZJ CRAY T 3 E - 1200 (816 PE) FUJITSU VPP 300 (8 PE) SGI O 2000 (128 PE) SGI O 3000 (256 PE) Piotr Bała Linux Intel Cluster (36 PE) IBM (1 PE) CRAY T 3 E - 600 (512 PE) CRAY T 3 E - 1200 (512 PE) IBM SP 3 (8 PE) NEC SX 5 cluster (40 PE) IBM Power 4 (256 PE, 1. 3 TFLOPS) COMPAQ Linux Cluster (24 PE) CGW 03 27/10/2003 9

UNICORE Applications § Job files for user applications • script tasks • command tasks • file transfer tasks (client-vsite, vsite-vsite) § Plug-in for job and input preparation § User can run the same script at all VSITEs • Introduction of IDB entries for site dependent installation GROMOS 96=/pkg/gromos 96; export GROMOS 96 GAUSS_EXEDIR=/pkg/gaussian/g 98; export GAUSS_EXEDIR AMBERHOME=/pkg/amber 6; export AMBERHOME CHARMM=/pkg/charmm/c 27 b 2/exec/t 3 e/charmm; export CHARMM Piotr Bała CGW 03 27/10/2003 10

Bio. GRID § UNICORE Client (4. 1. 5 or UNICORE Pro 1. 0. 7) unix and Windows • Easy installation (www. unicore. org, biogrid. icm. edu. pl) § Example jobs: • Gaussian 98, TBDFT, Amber, Gromos § Plugins • • • Gaussian 98 AMBER CPMD (V. Huber FZJ) BLASS (S. Haubold, TU Dresden) PDB Search Sequence Search Visualization Plugin. Loader List Jobs Piotr Bała CGW 03 27/10/2003 11

UNICORE Client § Single application § Job preparation § Job monitoring Piotr Bała CGW 03 27/10/2003 12

UNICORE Client Piotr Bała CGW 03 27/10/2003 13

UNICORE Client – Gaussian 98 job preparation Piotr Bała CGW 03 27/10/2003 14

UNICORE Client – edit resources for job Piotr Bała CGW 03 27/10/2003 15

Gaussian 98 in EUROGRID Piotr Bała CGW 03 27/10/2003 16

Gaussian 98 plugin Input preparation reads existing input, recognizes keywords Molecule coordinate editor formats: • XYZ • Z-matrix • text Piotr Bała CGW 03 27/10/2003 17

Gaussian 98 plugin CPU time estimate based on known algorithm scaling O(N 4) Checks program avaliability Piotr Bała CGW 03 27/10/2003 18

Gaussian 98 plugin Output Piotr Bała CGW 03 27/10/2003 20

Gaussian Plugin J. Pytliński, A. Nowiński Visualization panel Piotr Bała CGW 03 27/10/2003 21

Gaussian Plugin Piotr Bała J. Pytliński, A. Nowiński CGW 03 27/10/2003 22

Gaussian Plugin Piotr Bała J. Pytliński, A. Nowiński CGW 03 27/10/2003 23

Gaussian Plugin Piotr Bała J. Pytliński, A. Nowiński CGW 03 27/10/2003 24

Amber plugin Input preparation Piotr Bała CGW 03 27/10/2003 26

Amber plugin Input can be edited by user Errors are marked in red Piotr Bała CGW 03 27/10/2003 27

Amber plugin Panel for each group of options Default options Help window Piotr Bała CGW 03 27/10/2003 28

Amber plugin Find parameter button Piotr Bała CGW 03 27/10/2003 29

Visualizer Plugin Piotr Bała K. Benedyczak CGW 03 27/10/2003 30

Visualizer Plugin Piotr Bała K. Benedyczak CGW 03 27/10/2003 31

CPMD plugin V. Huber (FZJ) CPMD input Piotr Bała CGW 03 27/10/2003 32

CPMD plugin CPMD wizard Piotr Bała CGW 03 27/10/2003 33

PDB search plugin Lite search Piotr Bała CGW 03 27/10/2003 35

PDB search plugin User can use different mirrors The best one is selected (fastest answer) Piotr Bała CGW 03 27/10/2003 37

PDB search plugin Search results Piotr Bała CGW 03 27/10/2003 38

PDB search plugin Rasmol JMV Jmol Userdefined Piotr Bała CGW 03 27/10/2003 40

Sequence search plugin M. Wroński Search interface Piotr Bała CGW 03 27/10/2003 41

Sequence search plugin Datailed view Piotr Bała CGW 03 27/10/2003 42

Sequence search plugin Simple visualizatio based on BIOJava Piotr Bała CGW 03 27/10/2003 43

Blast Plugin S. Haubold (TU Dresden) § Input preparation Piotr Bała CGW 03 27/10/2003 44

List All Jobs Plugin Piotr Bała CGW 03 27/10/2003 46

File filter plugin Pick up job from JMC Define file to process Submit job Piotr Bała CGW 03 27/10/2003 48

File filter plugin Tail of the Amber status file Piotr Bała CGW 03 27/10/2003 49

DBAccess Plugin M. Wroński Access to the SQL databases §My. SQL §Postgress §. . . Results can be saved in the file XML output Piotr Bała CGW 03 27/10/2003 50

Generic plugin - basic idea J. Wypychowski § Plugin is not a higher level language program No Java § Applications typically require a set of parameters from a basic set of types (integer, string, float) § Constraints for the input data must be available § UNICORE tasks and interaction must be simple § Interface should generate itself on the fly § Text based configuration (XML) § Independent from UNICORE internal representation Piotr Bała CGW 03 27/10/2003 51

Generic. Plugin in UNICORE Piotr Bała CGW 03 27/10/2003 53

02 02 Script Plugin in XML 01 02 03 04 sh 05

Device. Steer Piotr Bała CGW 03 27/10/2003 56

Device. Steer Piotr Bała CGW 03 27/10/2003 57

Bio. GRID § Operate a GRID for biomolecular simulations § Develop interfaces to existing biological and chemical codes § Web site: biogrid. icm. edu. pl Piotr Bała CGW 03 27/10/2003 58

Web site Step by step user guides Piotr Bała CGW 03 27/10/2003 60

biogrid. icm. edu. pl www. eurogrid. org www. grid-interoperability. org Piotr Bała J. Pytliński, Ł. Skorwider, M. Wroński, K. Benedyczak, J. Wypychowski, A. Nowiński, M. Nazaruk, K. Wawruch ICM Warsaw University (PL) N. Copernicus University – Toruń (PL) Funding by European Commission Grant No. IST-1999 -20247 (EUROGRID) and IST-2001 -32257 (GRIP) Piotr Bała CGW 03 27/10/2003 61

EUROGRID Workshop § Eurogrid Workshop (29. 10. 2003) Cracow Grid Workshop 2003 Kraków, 27 -29. 10. 2003 • UNICORE Tutorial 28. 10. 2003 - evening – Room for 30 -40 people • Lectures 29. 10. 2003 – morning – UNICORE overview - K. -D. Ortel, Intel – Meteo-GRID: Performing Local Weather Forecast Using GRID Computing - K. -J. Lenz, DWD – Globus/Unicore interoperability - R. Menday, FZJ – Plugin development - K. Benedyczak, M. Wroński ICM/UMK – Unicore in Open. Molgrid project - M. Romberg, FZJ Piotr Bała CGW 03 27/10/2003 62