1. www.egi.eu EGI-InSPIRE RI-261323 EGI-InSPIRE www.egi.eu EGI-InSPIRE RI-261323 Jelena.Tamuliene@egi.eu 1

2. www.egi.eu EGI-InSPIRE RI-261323 TASK To assist EGI with reviewing existing applications provided by EGI members from the ‘Computational Chemistry and Material Science domain’; Identify key scientific applications that could benefit from resources and services of the National Grid Infrastructures. Application Expert: Presentation: Introduce results achieved. 2

3. www.egi.eu EGI-InSPIRE RI-261323 Content 1 SEARCH AND ANALYSIS OF THE COMPUTATIONAL CHEMISTRY APPLICATIONS 1.1 APPLICATIONS TYPES 1.2 APPLICATIONS AT EUROPEAN SUPERCOMPUTER CENTRES 1.3 USER Request 1.3.1 PRACE APPLICATION ANALYSIS 1.3.2 TRENDING PAPER 2 APPLICATIONS OFFERED BY THE NGIS 3 APPLICATIONS IN EGI APPDB 4 ACTION PLAN FOR EGI 3

4. www.egi.eu EGI-InSPIRE RI-261323 Computational chemistry applications Quantum Mechanics Molecular Mechanics Molecular visualization and editing Applications types 4

5. www.egi.eu EGI-InSPIRE RI-261323 Applications types Applications Narrow Medium Broad AMPAC Semi-Empirical Quantum Chemistry program AMPAC Semi-Empirical Quantum Chemistry program GAUSSIAN Molecular Mechanics Semi-Empirical Calculations Mosel-Plesset Perturbation theory DFT ONIOM (QM/MM) Complete Active Space Multi-Configurational Self-Consistent Field Coupled Cluster QCI Quantum Chemistry Composite Method GAUSSIAN Molecular Mechanics Semi-Empirical Calculations Mosel-Plesset Perturbation theory DFT ONIOM (QM/MM) Complete Active Space Multi-Configurational Self-Consistent Field Coupled Cluster QCI Quantum Chemistry Composite Method 5

6. www.egi.eu EGI-InSPIRE RI-261323 1. Investigation of applications offered by High Performance Computing Centres Offered large computing power to improve research Visited a similar research group New knowledge, experience, ideas – collaborative projects Applications at European HPC EGI 6

7. www.egi.eu EGI-InSPIRE RI-261323 Applications at European HPC centres CINECA – Bologna, Italy EPCC – Edinburg, United Kingdom BCS- Barcelona, Spain SARA – Amsterdam, NL CSC – Helsinki, Finland HLRS – Stuttgart, Germany LRZ – Garching, Germany PDC – Stockholm, Sweden OeRC – Oxford, United Kingdom NSCA – Sofia, Bulgaria CEA – Bruyeres-le-Chatel, France JUGENE – Juelich, Germany JCS – Juelich, Germany PSNC – Poznan, Polish + VU – Vilnius, Lithuania CINECA – Bologna, Italy EPCC – Edinburg, United Kingdom BCS- Barcelona, Spain SARA – Amsterdam, NL CSC – Helsinki, Finland HLRS – Stuttgart, Germany LRZ – Garching, Germany PDC – Stockholm, Sweden OeRC – Oxford, United Kingdom NSCA – Sofia, Bulgaria CEA – Bruyeres-le-Chatel, France JUGENE – Juelich, Germany JCS – Juelich, Germany PSNC – Poznan, Polish + VU – Vilnius, Lithuania 7

8. www.egi.eu EGI-InSPIRE RI-261323 Applications at European HPC centres Applications Number of HPC centres 8

9. www.egi.eu EGI-InSPIRE RI-261323 Most popular Quantum Mechanics applications ApplicationsNumber of HPC GAUSSIAN11 GAMESS9 CP2K6 CPMD6 NWChem6 MOLPRO5 ABINIT5 DALTON4 ADF4 ABACUS3 MOLCAS3 Quantum ESPRESSO3 SIESTA3 9

10. www.egi.eu EGI-InSPIRE RI-261323 Most popular Molecular Mechanics applications PackagesNumber of HPC GROMACS9 NAMD9 VASP8 LAMMPS4 AMBER4 CHARMM3 10

11. www.egi.eu EGI-InSPIRE RI-261323 PRACE application analysis PRACE provides access to distributed persistent pan-European world class HPC computing and data management resources and services. Important details from the report (2011): There were 57 selected applications; The most widely used codes were VASP and GROMACS ; Quantum Espresso, Gaussian and Gadget2 have joined this list of popular codes; DALTON and AVBP have dropped out. Compared with the 2008 PRACE-PP survey. 11 Application and user requirements for Tier O system, reports of PRACE project

12. www.egi.eu EGI-InSPIRE RI-261323 PRACE application analysis Study of the PRACE survey presented The respondents were largely self-selecting: any HPC users with an interest in PRACE were encouraged to complete the survey. Total of 411 valid responses were received. 140 (34%) responses work in field of Computational chemistry. The responses were collected between 23rd November 2010 and 17th January 2011; The major part of respondents was from Italy (130) and Germany (70). The number of respondent from other countries was two and more times less than that from Germany. PRACE. Questions: What is the main application you are using on this system? Chosen computations related with Computational chemistry. 12 Mark Bull (EPCC), Xu Guo (EPCC), Ioannis Liabotis (GRNET), Applications and user requirements for Tier-0 systems;

13. www.egi.eu EGI-InSPIRE RI-261323 PRACE application analysis Computational chemistry applications mentioned in the PRACE survey Applications Number of requests 13

14. www.egi.eu EGI-InSPIRE RI-261323 PRACE application analysis Quantum Mechanics applications ApplicationsResponse Count Gaussian17 CRYSTAL9 Quantum Espresso9 CP2K7 CPMD7 GAMESS7 (Quantum Espresso): Paolo Giannozzi (Univ.Udine, Italy) Layla Martin-Samos (Univ.Nova Gorica) with the strong support of the CINECA National Supercomputing Center in Bologna under the respon- sibility of Carlo Cavazzoni. (Quantum Espresso): Paolo Giannozzi (Univ.Udine, Italy) Layla Martin-Samos (Univ.Nova Gorica) with the strong support of the CINECA National Supercomputing Center in Bologna under the respon- sibility of Carlo Cavazzoni. Surprise: Most popular Crystal and Quantum Espresso WHY? Surprise: Most popular Crystal and Quantum Espresso WHY? 14

15. www.egi.eu EGI-InSPIRE RI-261323 PRACE application analysis Quantum Mechanics applications Developers of CRYSTAL09 15

16. www.egi.eu EGI-InSPIRE RI-261323 PRACE application analysis Molecular Mechanics applications ApplicationsResponse Count NAMD18 VASP16 Gromacs14 16

17. www.egi.eu EGI-InSPIRE RI-261323 Trending papers 17

18. www.egi.eu EGI-InSPIRE RI-261323 Applications offered by the NGIs 41 providers; 23 NGI applications found in: web page, AppDB (2 cases), NGI resource providers (1 case). In case of Spain to receive information is impossible. 18 Applications Number of NGIs

19. www.egi.eu EGI-InSPIRE RI-261323 Application offered by the NGIs ApplicationsNumber of NGI GAMESS9 GAUSSIAN6 ApplicationsNumber of NGI GROMACS5 NAMD4 Quantum mechanics applications Molecular mechanics applications 19

20. www.egi.eu EGI-InSPIRE RI-261323 Application ( Quantum Mechanics) offered by the NGIs 20 Number of Quantum Mechanics applications offered by NGIs and HPC centres in respect of artificial users’ demand

21. www.egi.eu EGI-InSPIRE RI-261323 Application offered by the NGIs Molecular Mechanics 21 Number of Molecular Mechanics applications offered by NGIs and HPC centres in respect of artificial users’ demand

22. www.egi.eu EGI-InSPIRE RI-261323 Application offered by the NGIs Quantum Mechanics Presentation of numbers of HPC centres and NGIs offered Quantum mechanic software in respect of artificial value illustrated demand of the users 22

23. www.egi.eu EGI-InSPIRE RI-261323 Application offered by the NGIs Molecular Mechanics Presentation of numbers of HPC centres and NGIs offered Quantum mechanic software in respect of artificial value illustrated demand of the users 23

24. www.egi.eu EGI-InSPIRE RI-261323 AN ACTION PLAN FOR EGI Correcting and extending content in AppDb; Changing the structure of the AppDb service Integrating high-impact applications with the EGI platform; Making EGI’s support more visible for Computational Chemistry researchers; Arrange access of commercial, high-impact applications for EGI; 24

25. www.egi.eu EGI-InSPIRE RI-261323 To create link between ‘ VO Computational chemistry’, ‘Everything’, ‘Applications’ items; To add missing information; To add information how to access an application; To update information; To declare applications; To updated “people” item of AppDB; Correcting and extending content in AppDB 25

26. www.egi.eu EGI-InSPIRE RI-261323 Changing the structure of the AppDb service To mention applications belonging the described VO and to sort it in accordance of disciplines; To change description of abstract such that user could see who can be the member of this VO; To present an instruction how to register to the VO; To present one “Application” contact address that users to be automatically sort out and to direct to one of NGI or VO. Suggestion: does not add information to be update constantly Must be discussed with VO and NGIs 26

27. www.egi.eu EGI-InSPIRE RI-261323 Making EGI’s support more visible for Computational Chemistry researchers; 27 Create domains specific Leaflet. Potential content: High impact ready to use applications on EGI; Developer tools and frameworks to integrate new applications with EGI (grid/Cloud); Support team in ~44 NGIs; Grid/Cloud resources from the NGIs

28. www.egi.eu EGI-InSPIRE RI-261323 Integrating high-impact applications with the EGI platform (grid/Cloud) 28 Integrating of impact applications: CPK2, NWChem, QuantumESPRESSO, VASP, CRYSTAL09

29. www.egi.eu EGI-InSPIRE RI-261323 Arrange access of commercial, high-impact applications for EGI Integration CRYSTAL09 application to grid. 29 Main reason to implement: EGI have not specific applications for slab and crystal investigations at Computational Chemistry domain

30. www.egi.eu EGI-InSPIRE RI-261323 Acknowledge EGI.eu User Community Support Team Gergely Sipos 30

31. www.egi.eu EGI-InSPIRE RI-261323 31