THE NUMODIS PROJECT DECEMBER 10, A. Etcheverry, P. Blanchard, O. Coulaud, M. Bletry, M. Fivel, E. Ferrié, L. Dupuy and many others

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1 THE NUMODIS PROJECT A. Etcheverry, P. Blanchard, O. Coulaud, M. Bletry, M. Fivel, E. Ferrié, L. Dupuy and many others International Workshop on Dislocation Dynamics Simulations Laurent Dupuy DECEMBER 10, 2014 International Workshop on Dislocation Dynamics Simulations DECEMBER 10-12, 2014 PAGE 1

2 SPECIFICATIONS FOR NUCLEAR ENERGY APPLICATIONS Irradiation effects on the main components BCC, FCC, HCP F. ONIMUS Hardening, channeling, embrittlement, fatigue Irradiation defects Thermally activated glide Cross-slip Complex microstructures Grain boundaries, precipitates, cracks GEN IV and fusion ODS Climb Irradiation climb F. ONIMUS International Workshop on Dislocation Dynamics Simulations DECEMBER 10-12, 2014 PAGE 2

3 TOWARDS A MULTISCALE APPROACH time scale L. Gelebart et al. : AMITEX_FFT A. Etcheverry et al. : NUMODIS-OPTIDIS D. Terentyev et al. length scale International Workshop on Dislocation Dynamics Simulations DECEMBER 10-12, 2014 PAGE 3

4 VERSATILITY OF DISLOCATIONS Intrinsic properties of dislocations: Linear defects Burgers vector Glide plane (?) Stacking-faults (?) Dynamic objects: Multiplication / annihilation Dynamic connectivity Burgers vector Temperature dependent behavior Viscous glide Thermally activated glide Cross-slip Climb International Workshop on Dislocation Dynamics Simulations DECEMBER 10-12, 2014 PAGE 4

5 PHYSICIST NUMERICAL IMPLEMENTATION Programming language: C++ Object Oriented Polymorphism Templates Design patterns Nodal discretization (Kukta 1998, Weygand 2002, Arsenlis 2007 ) Data structure: Facilitate topological modifications On-the-shelf container: std::list< > Sequential programming Frequency wall (~3 GHz) Maximum number of segments : ~10000 Need for High-Performance Computing PAGE 5

6 COMPUTER SCIENTISTS IMPLEMENTATION ANR project OPTIDIS: First analysis Inefficient data structure: memory bottlenecks Some algorithms cannot efficiently be parallelized PAGE 6

7 MODERN ARCHITECTURES CPU CPU CPU RAM CPU CPU CPU CPU CPU CPU RAM CPU CPU CPU Cache-conscious data structures, Octree Task programming! Hierarchical parallel approaches : MPI, OpenMP, vectorization, RunTime task scheduler Rethink the way Dislocation Dynamics codes are written to take advantage of HPC Work with computer scientists is mandatory PAGE 7

8 TRENDS AND ON-GOING WORK Linking MD and DD: X. Shi (PhD December 1st, 2014) Atomistically informed Dislocation Dynamics (after E. Martinez) Very good agreement between MD-DD X. Shi et al., Journal of Nuclear Materials (Accepted) Hardening coefficients Additional information: poster of X. Shi PAGE 8

9 TRENDS AND ON-GOING WORK Linking DD and in-situ TEM: J. Drouet (PhD December 15, 2014) (with F. Mompiou and F. Onimus) Good agreement between DD and in-situ TEM J. Drouet et al., Journal of Nuclear Materials (2014) J. Drouet et al., (under preparation) See presentation of F. Onimus PAGE 9

10 TRENDS AND ON-GOING WORK Hybrid OpenMP-MPI code: A. Etcheverry (March 2015) (with O. Coulaud) See presentation of A. Etcheverry PAGE 10

11 TRENDS AND ON-GOING WORK Dislocation climb (E. Clouet et al.) Vacancy climb B. Bako et al., Phil. Mag. (2011) See presentation of E. Clouet Improving the Fast Multipole Method (P. Blanchard et al.) Test several strategies Lagrange Chebyshev Isotrope / anisotope elasticity See poster of P. Blanchard PAGE 11

12 CHALLENGES: USING DD FOR EDUCATION Many phenomena found in textbooks can be simulated using DD Provide figures and movies for lectures. Serve as a numerical experiment for handson session. Promote DD among students. NUMODIS will soon be freely distributed for educational purpose. GUI or XML files <?xml version="1.0"?> <root> <nanostructure> <object name="frankloop_110sided" bh="-2" bk="-2" bl="2" cx="120" cy="186.5" cz="78.5" nsias="631" /> <object name="periodicfaultedscrew" h="1" k="-1" l="1" bh="3" bk="3" bl="0" cx="50" cy="186.5" cz="78.5" length="372.99" shift="10" /> </nanostructure> </root> PAGE 12

13 COLLABORATORS Fe : X. Shi, L. Vincent, B. Devincre (1), D. Terentyev (2) Zr : J. Drouet, F. Onimus, F. Mompiou (3) NUMODIS/OPTIDIS : A. Etcheverry (4), P. Blanchard (4), O. Coulaud (4), E. Ferrié (5), M. Fivel (5), M. Bletry (6) Climb : E. Clouet, B. Bako, D. Mordehai and C. Robertson and T. Nogaret for enlightening discussions (1) CNRS-ONERA, France (2) SCK-CEN Mol, Belgium (3) CNRS Toulouse, France (4) INRIA Bordeaux, France (5) CNRS Thiais, France International Workshop on Dislocation Dynamics Simulations DECEMBER 10-12, 2014 PAGE 13

14 Many thanks to Cathy Vidal, Muriel Fine, Emilie Chancrin, D. Solas, O. Hardoin-Duparc, H. Loizeleur, D. Virefleau, V. Belle, X. Shi, A. Etcheverry and many others PAGE 14 International Workshop on Dislocation Dynamics Simulations DECEMBER 10-12, 2014 Commissariat à l énergie atomique et aux énergies alternatives Centre de Saclay Gif-sur-Yvette Cedex T. +33 (0) Direction DEN Département DMN Service SRMA Etablissement public à caractère industriel et commercial R.C.S Paris B