000150536 001__ 150536
000150536 005__ 20221109161708.0
000150536 037__ $$aFZJ-2014-00590
000150536 1001_ $$0P:(DE-Juel1)144723$$aDi Napoli, Edoardo$$b0
000150536 1112_ $$aSeminar at Columbia University$$cNew York$$d2013-03-05$$wUnited States
000150536 245__ $$aImproving the performance of applied science numerical simulations: an application to Density Functional Theory.$$f2013-03-05
000150536 260__ $$c2013
000150536 3367_ $$0PUB:(DE-HGF)31$$2PUB:(DE-HGF)$$aTalk (non-conference)$$btalk$$mtalk$$s1390463835_1596$$xInvited
000150536 3367_ $$033$$2EndNote$$aConference Paper
000150536 3367_ $$2DataCite$$aOther
000150536 3367_ $$2DINI$$aOther
000150536 3367_ $$2BibTeX$$aINPROCEEDINGS
000150536 3367_ $$2ORCID$$aLECTURE_SPEECH
000150536 520__ $$aIn the early days of numerical simulations, advances were based on the ingenuity of pioneer scientists writing codes for relatively simple machines. Nowadays the investigation of large physical systems requires scaling simulations up to massively parallel computers whose optimal usage can often be challenging. On the one hand the algorithmic structure of many legacy codes can be a limiting factor to their portability on large supercomputers. More importantly in many cases algorithmic libraries are used as black boxes and no information coming from the physics of the specific application is exploited to improve the overall performance of the simulation. What is needed is a more interdisciplinary approach where the tools of scientific computing and knowledge extracted from the specific application are merged together in a new computational paradigm. One of the most promising new paradigms borrows from the "inverse problem" concept and, by reversing the logical arrow going from mathematical modeling to numerical simulations, extracts from the latter specific information that can be used to modify the algorithm. The resulting methodology, named "reverse simulation", produces an algorithm variant specifically tailored to the scientific application. Additionally such a variant can be optimally implemented for multiple parallel computing architectures. To demonstrate its applicability I will exemplify the workings of reverse simulation on a computational method widely used in the framework of Density Functional Theory (DFT): the Full-potential Linearized Augmented Plane Wave (FLAPW) method. FLAPW provides the means to solve a high-dimensional quantum mechanical problem by representing it as a non-linear generalized eigenvalue problem which is solved self-consistently through a series of successive outer-iteration cycles. By applying the principles of reverse simulation it can be shown that eigenvectors of successive eigenproblems become progressively more collinear to each other as the outer-iteration index increases. This result suggests that one could use eigenvectors, computed at a certain outer-iteration, as approximate solutions to improve the performance of the eigensolver at the next iteration. In order to maximally exploit the approximate solution, we developed a subspace iteration method augmented with an optimized Chebyshev polynomial accelerator together with an efficient locking mechanism (ChFSI). The resulting eigensolver was implemented in C language and can be parallelized for both shared and distributed architectures. Numerical tests show that, when the eigensolver is preconditioned with approximate solutions instead of random vectors, it achieves up to a 5X speedup. Moreover ChFSI takes great advantage of computational resources by obtaining levels of efficiency up to 80% of the theoretical peak performance. In particular, by making better use of massively parallel architectures, the distributed memory version will allow users of the FLAPW method to simulate larger physical systems than are currently accessible.
000150536 536__ $$0G:(DE-HGF)POF2-411$$a411 - Computational Science and Mathematical Methods (POF2-411)$$cPOF2-411$$fPOF II$$x0
000150536 536__ $$0G:(DE-Juel1)SDLQM$$aSimulation and Data Laboratory Quantum Materials (SDLQM) (SDLQM)$$cSDLQM$$fSimulation and Data Laboratory Quantum Materials (SDLQM)$$x2
000150536 909CO $$ooai:juser.fz-juelich.de:150536$$pVDB
000150536 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)144723$$aForschungszentrum Jülich GmbH$$b0$$kFZJ
000150536 9131_ $$0G:(DE-HGF)POF2-411$$1G:(DE-HGF)POF2-410$$2G:(DE-HGF)POF2-400$$3G:(DE-HGF)POF2$$4G:(DE-HGF)POF$$aDE-HGF$$bSchlüsseltechnologien$$lSupercomputing$$vComputational Science and Mathematical Methods$$x0
000150536 9141_ $$y2013
000150536 9201_ $$0I:(DE-Juel1)JSC-20090406$$kJSC$$lJülich Supercomputing Center$$x0
000150536 980__ $$atalk
000150536 980__ $$aVDB
000150536 980__ $$aUNRESTRICTED
000150536 980__ $$aI:(DE-Juel1)JSC-20090406