D4.1 “Preliminary report of progress about the porting of the full-scale scientific applications” Version 2.0 Document Information Contract Number 288777 Project Website www.montblanc-project.eu Contractual Deadline PM12 (30 Sept 2012) Dissemination Level PU Nature R Author Stéphane Requena (GENCI) B. Videau (IMAG), A. Delorme (IMAG). M. Culpo (CINECA), R. Contributors Halver (JSC), S. Mohanty (JSC), D. Broemmel (JSC), J. Meincke (JSC), V. Moureau (CORIA/CNRS), M. Allalen (LRZ), X. Saez (BSC) Reviewer Name : J. Costa (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. D4.1 “Preliminary report of progress about the porting of the full-scale scientific applications” Version 2.0 Change Log Version Description of Change v1.0 Initial version released V1.1 Final draft for review V2.0 Final version 2 D4.1 “Preliminary report of progress about the porting of the full-scale scientific applications” Version 2.0 Table of Contents Executive Summary ...................................................................................................................... 4 1 Introduction ........................................................................................................................... 5 1.1 Organisation of WP4 ........................................................................................................... 5 2 Hardware and software platforms used by WP4 ........................................................................... 7 2.1 Snowball boards ................................................................................................................. 7 2.2 The Tibidabo cluster ............................................................................................................ 9 3 Report on the different applications ......................................................................................... 11 3.1 BIGDFT .......................................................................................................................... 11 3.1.1 Description of the code ....................................................................................... 11 3.1.2 Report of the progress on the porting of the code .............................................. 12 3.2 BQCD ............................................................................................................................ 14 3.2.1 Description the code ........................................................................................... 14 3.2.2 Power consumption of BQCD on CooLMUC ...................................................... 15 3.2.3 Report of the progress on the porting of the code .............................................. 16 3.3 COSMO ......................................................................................................................... 17 3.3.1 Description the code ........................................................................................... 17 3.3.2 Report on the progress of the porting of the code .............................................. 18 3.4 EUTERPE ....................................................................................................................... 19 3.4.1 Description of the code ....................................................................................... 19 3.4.2 Report on the progress of the porting of the code .............................................. 20 3.5 MP2C ............................................................................................................................ 21 3.5.1 Description the code ........................................................................................... 21 3.5.2 Report on the progress of the porting of the code .............................................. 22 3.6 PEPC ............................................................................................................................ 23 3.6.1 Description of the code ....................................................................................... 23 3.6.2 Report on the progress of the porting of the code .............................................. 25 3.7 ProFASI ......................................................................................................................... 27 3.7.1 Description of the code ....................................................................................... 27 3.7.2 Report on the progress of the porting of the code .............................................. 28 3.8 QuantumEspresso ............................................................................................................ 28 3.8.1 Description the code ........................................................................................... 28 3.8.2 Report on the progress of the porting of the code .............................................. 30 3.9 SMMP ............................................................................................................................ 30 3.9.1 Description of the code ....................................................................................... 30 3.9.2 Report on the progress of the porting of the code .............................................. 31 3.10 SPECFEM3D .................................................................................................................. 32 3.10.1 Description of the code ..................................................................................... 32 3.10.2 Report on the progress of the porting of the code ............................................ 33 3.11 YALES2 ........................................................................................................................ 35 3.11.1 Description of the code ..................................................................................... 35 3.11.2 Report on the progress of the porting of the code ............................................ 37 4 Interactions with others Mont Blanc work packages ................................................................... 38 5 Perspectives ........................................................................................................................ 41 6 Conclusion .......................................................................................................................... 41 List of figures ............................................................................................................................. 43 List of tables .............................................................................................................................. 44 Acronyms and Abbreviations ........................................................................................................ 44 3 D4.1 “Preliminary report of progress about the porting of the full-scale scientific applications” Version 2.0 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. The first section will introduce the different applications and their different characteristics, the second section will describe the platforms used by WP4 during the first year, the third section will report the progress of the porting and the profiling of each of the 11 applications during the first year and the last section will give perspectives on WP4 activities. 4 D4.1 “Preliminary report of progress about the porting of the full-scale scientific applications” Version 2.0 1 Introduction The Mont Blanc project aims to assess the potential of low-power embedded components based clusters to address future Exascale HPC needs. 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 exascale-class scientific applications. The objective of such work package 4 (WP4, “Exascale applications”) will be 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 PRACE Benchmark (flagged with the PRACE banner in the following table): Figure 1 - List of the 11 WP4 scientific applications 1.1 Organisation of WP4 The work performed during the lifetime of the Mont Blanc project by WP4 is divided into the three following tasks: 5 D4.1 “Preliminary report of progress about the porting of the full-scale scientific