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D4.2 “Final report about the porting of the full-scale scientific applications” Version 1.0 Document Information Contract Number 288777 Project Website www.montblanc-project.eu Contractual Deadline M24 Dissemination Level PU Nature Report Author S. Requena (GENCI) B. Videau (IMAG), D. Brayford (LRZ), P. Lanucara (CINECA), X. Saez (BSC), R. Halver (JSC), D. Broemmel (JSC), S. Mohanty Contributors (JSC), N. Sanna (CINECA), C. Cavazzoni (CINECA), JH. Meincke (JSC), D. Komatitsch (Université de Marseille) and V. Moureau (CORIA) Reviewer Petar Radojkovic (BSC) Keywords Exascale, scientific applications, porting, profiling, optimisation Notices: The research leading to these results has received funding from the European Community's Seventh Framework Programme [FP7/2007-2013] under grant agreement n° 288777. 2011 Mont-Blanc Consortium Partners. All rights reserved. D4.2 “Final report about the porting of the full-scale scientific applications” Version 1.0 Change Log Version Description of Change V0.1 Initial draft released to the WP4 contributors V0.2 Version released to internal reviewer V0.3 Comments of the internal reviewer V1.0 Final version sent to EC 2 D4.2 “Final report about the porting of the full-scale scientific applications” Version 1.0 Table of Contents 1 Introduction ..........................................................................................................................5 2 Platforms used by WP4 ..........................................................................................................6 3 Report on the WP4 applications...............................................................................................7 3.1 Summary ..........................................................................................................................7 3.2 BigDFT .............................................................................................................................9 3.2.1 Description of the code ...........................................................................................9 3.2.2 Report of the progress on the porting of the code ........................................... 10 3.3 BQCD ........................................................................................................................... 13 3.3.1 Description the code ........................................................................................ 13 3.3.2 Report on the progress of the porting of the code ........................................... 13 3.4 COSMO ......................................................................................................................... 16 3.4.1 Description the code ........................................................................................ 16 3.4.2 Details on the COSMO benchmark version(*) ................................................. 17 3.4.3 Report on the progress of the porting of the code ........................................... 17 3.5 EUTERPE ...................................................................................................................... 22 3.5.1 Description of the code .................................................................................... 22 3.5.2 Report on the progress of the porting of the code ........................................... 22 3.6 MP2C .......................................................................................................................... 24 3.6.1 Description the code ........................................................................................ 24 3.6.2 Report on the progress of the porting of the code ........................................... 24 3.7 PEPC ............................................................................................................................ 25 3.7.1 Description of the code ........................................................................................ 25 3.7.2 Report of the progress of the porting ............................................................... 26 3.8 ProFASI ......................................................................................................................... 30 3.8.1 Description the code ........................................................................................ 30 3.8.2 Report on the progress of the porting of the code ........................................... 30 3.9 Quantum Espresso .......................................................................................................... 31 3.9.1 Description the code ........................................................................................ 31 3.9.2 Report on the progress of the porting of the code ........................................... 32 3.10 SMMP ........................................................................................................................... 35 3.10.1 Description the code ........................................................................................ 35 3.10.2 Report on the progress of the porting of the code ........................................... 35 3.11 SPECFEM3D .................................................................................................................. 37 3.11.1 Description of the code .................................................................................... 37 3.11.2 Report of the progress of the porting ............................................................... 37 3.12 YALES2 ......................................................................................................................... 39 3.12.1 Description of the code .................................................................................... 39 3.12.2 Report of the progress of the porting of Code YALES2 .................................. 40 3.12.3 Interactions with others WP ............................................................................. 42 4 Conclusions and next steps ................................................................................................. 44 List of figures ............................................................................................................................. 45 List of tables ............................................................................................................................... 46 Acronyms and Abbreviations ........................................................................................................ 46 List of references ........................................................................................................................ 47 3 D4.2 “Final report about the porting of the full-scale scientific applications” Version 1.0 Executive Summary The Mont-Blanc project aims to assess the potential of low power embedded components based clusters to address future Exascale HPC needs. The role of work package 4 (WP4, “Exascale applications”) is to port, co-design and optimise up to 11 real exascale-class scientific applications to the different generation of platforms available in order to assess the global programmability and the performance of such systems. After the first report D4.1 “Preliminary report of progress about the porting of the full-scale scientific applications” [1] this report aims to give an overview and the results about the final porting of all the 11 applications on the different system made available by the project or by partners. 4 D4.2 “Final report about the porting of the full-scale scientific applications” Version 1.0 1 Introduction As complement of the activities of work package 3 (WP3, “Optimized application kernels”), a part of the activities of Mont-Blanc will be to assess on the different generation of platforms made available by the project the behaviour of up to 11 “real” exacale-class scientific applications. The objective of work package 4 (WP4, “Exascale applications”) is to evaluate the global programmability and the performance (in terms of time and energy to solution) of the architecture and to assess the efficiency of hybrid OmpSs/MPI programming model. These eleven real scientific applications, used by academia and industry, running daily in production into existing European (PRACE Tier-0 systems) or national HPC facilities have been selected by the different partners in order to cover a wide range of scientific domains (geophysics, fusion, materials, particle physics, life sciences, combustion, weather forecast) as well as hardware and software needs. Some of these applications are also part of the 2010 PRACE benchmark suite (flagged with the P symbol after the name of the code): Code Sc. Domain Contact Institution YALES2 Combustion V. Mouveau CNRS/CORIA EUTERPE (P) Fusion X. Saez BSC SPECFEM3D (P) Geophysics D. Komatitsch Univ. Marseille MP2C Multi-particle collision G. Sutmann, JSC A. Schiller BigDFT Elect. Structure B. Videau IMAG Quantum Elect. Structure C. Carvazonni, CINECA Expresso (P) N. Sanna PEPC (P) Coulomb + gravitational P. Gibbon, JSC forces L. Arnold SMMP Protein folding J. Meinke JSC ProFASI Protein folding S. Mohanty JSC COSMO Weather forecast P. Lancura CINECA BQCD (P) Particle physics D. Brayford LRZ Table 1 - List of the 11 WP4 scientific applications 5 D4.2 “Final report about the porting of the full-scale scientific applications” Version 1.0 This report refers to the activities planned in WP4 under Task 4.1 and Task 4.2: T4.1. Porting of the applications (m6:m24) The 11 applications will be first ported to the prototypes made available