adaptations in electronic structure calculations in heterogeneous environments

dc.contributor.advisor Masha Sosonkina
dc.contributor.advisor Lu Ruan Talamudupula, Sai Kiran
dc.contributor.department Computer Science 2018-08-11T07:41:15.000 2020-06-30T02:28:36Z 2020-06-30T02:28:36Z Sat Jan 01 00:00:00 UTC 2011 2013-06-05 2011-01-01
dc.description.abstract <p>Modern quantum chemistry deals with electronic structure calculations of</p> <p>unprecedented complexity and accuracy. They demand full power of</p> <p>high-performance computing and must be in tune with the given architecture for</p> <p>superior efficiency. To make such applications resource-aware, it is desirable</p> <p>to enable their static and dynamic adaptations using some external software</p> <p>(middleware), which may monitor both system availability and application needs,</p> <p>rather than mix science with system-related calls inside the application.</p> <p>The present work investigates scientific application interlinking</p> <p>with middleware based on the example of the computational chemistry package GAMESS</p> <p>and middleware NICAN. The existing synchronous model is limited by the possible delays</p> <p>due to the middleware processing time under the sustainable runtime system conditions.</p> <p>Proposed asynchronous and hybrid models aim at overcoming this limitation.</p> <p>When linked with NICAN, the fragment molecular orbital (FMO) method is capable of adapting</p> <p>statically and dynamically its fragment scheduling policy based on the computing</p> <p>platform conditions. Significant execution time and throughput gains have been</p> <p>obtained due to such static adaptations when the compute nodes have very different core counts.</p> <p>Dynamic adaptations are based on the main memory availability at run time.</p> <p>NICAN prompts FMO to postpone scheduling certain fragments, if there is not</p> <p>enough memory for their immediate execution. Hence, FMO may be able to complete</p> <p>the calculations whereas without such adaptations it aborts.</p>
dc.format.mimetype application/pdf
dc.identifier archive/
dc.identifier.articleid 1512
dc.identifier.contextkey 2802540
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath etd/10458
dc.language.iso en
dc.source.bitstream archive/|||Fri Jan 14 18:21:17 UTC 2022
dc.subject.disciplines Computer Sciences
dc.title adaptations in electronic structure calculations in heterogeneous environments
dc.type article
dc.type.genre thesis
dspace.entity.type Publication
relation.isOrgUnitOfPublication f7be4eb9-d1d0-4081-859b-b15cee251456 thesis Master of Science
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