EGIIn SPIRE Jelena Tamulieneegi eu EGIIn SPIRE RI261323

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

TASK Application Expert: • 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. Presentation: Introduce results achieved. EGI-In. SPIRE RI-261323 2 www. egi. eu

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-In. SPIRE RI-261323 3 www. egi. eu

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

Applications types Applications Narrow AMPAC Semi-Empirical Quantum Chemistry program EGI-In. SPIRE RI-261323 Medium Broad 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 www. egi. eu

Applications at European HPC 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 EGI-In. SPIRE RI-261323 6 www. egi. eu

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 Oe. RC – Oxford, United Kingdom NSCA – Sofia, Bulgaria CEA – Bruyeres-le-Chatel, France JUGENE – Juelich, Germany JCS – Juelich, Germany PSNC – Poznan, Polish + VU – Vilnius, Lithuania EGI-In. SPIRE RI-261323 7 www. egi. eu

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

Most popular Quantum Mechanics applications Applications Number of HPC GAUSSIAN 11 GAMESS 9 CP 2 K 6 CPMD 6 NWChem 6 MOLPRO 5 ABINIT 5 DALTON 4 ADF 4 ABACUS 3 MOLCAS 3 Quantum ESPRESSO 3 SIESTA 3 EGI-In. SPIRE RI-261323 9 www. egi. eu

Most popular Molecular Mechanics applications Packages GROMACS NAMD EGI-In. SPIRE RI-261323 Number of HPC 9 9 VASP 8 LAMMPS AMBER CHARMM 4 4 3 10 www. egi. eu

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 Gadget 2 have joined this list of popular codes; • DALTON and AVBP have dropped out. Compared with the 2008 PRACE -PP survey. Application and user requirements for Tier O system, reports of PRACE project EGI-In. SPIRE RI-261323 11 www. egi. eu

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 23 rd November 2010 and 17 th 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. Mark Bull (EPCC), Xu Guo (EPCC), Ioannis Liabotis (GRNET), Applications and user requirements for Tier-0 systems; EGI-In. SPIRE RI-261323 12 www. egi. eu

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

PRACE application analysis Quantum Mechanics applications Surprise: Most popular Crystal and Quantum Espresso WHY? (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. EGI-In. SPIRE RI-261323 Applications Response Count Gaussian 17 CRYSTAL 9 Quantum Espresso 9 CP 2 K 7 CPMD 7 GAMESS 7 14 www. egi. eu

PRACE application analysis Quantum Mechanics applications Developers of CRYSTAL 09 EGI-In. SPIRE RI-261323 15 www. egi. eu

PRACE application analysis Molecular Mechanics applications Applications NAMD VASP Gromacs EGI-In. SPIRE RI-261323 Response Count 18 16 14 16 www. egi. eu

Trending papers EGI-In. SPIRE RI-261323 17 www. egi. eu

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

Application offered by the NGIs Quantum mechanics applications Molecular mechanics applications Applications Number of NGI GAMESS 9 GROMACS 5 GAUSSIAN 6 NAMD 4 EGI-In. SPIRE RI-261323 19 www. egi. eu

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

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

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 EGI-In. SPIRE RI-261323 22 www. egi. eu

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 EGI-In. SPIRE RI-261323 23 www. egi. eu

AN ACTION PLAN FOR EGI • Correcting and extending content in App. Db; • Changing the structure of the App. Db 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; EGI-In. SPIRE RI-261323 24 www. egi. eu

Correcting and extending content in App. DB • 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 App. DB; EGI-In. SPIRE RI-261323 25 www. egi. eu

Changing the structure of the App. Db 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 EGI-In. SPIRE RI-261323 26 www. egi. eu

Making EGI’s support more visible for Computational Chemistry researchers; 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 EGI-In. SPIRE RI-261323 27 www. egi. eu

Integrating high-impact applications with the EGI platform (grid/Cloud) Integrating of impact applications: CPK 2, NWChem, Quantum. ESPRESSO, VASP, CRYSTAL 09 EGI-In. SPIRE RI-261323 28 www. egi. eu

Arrange access of commercial, high-impact applications for EGI Main reason to implement: EGI have not specific applications for slab and crystal investigations at Computational Chemistry domain Integration CRYSTAL 09 application to grid. EGI-In. SPIRE RI-261323 29 www. egi. eu

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

Thank you for your attention and questions EGI-In. SPIRE RI-261323 31 www. egi. eu