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DTSTART;TZID=Europe/Stockholm:20210706T173000
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UID:submissions.pasc-conference.org_PASC21_sess182_post128@linklings.com
SUMMARY:P13 - Introducing NB-LIB: An Extensible, User-Friendly and High Pe
 rformance Library for Atomistic Simulation Workflows
DESCRIPTION:Poster\n\nP13 - Introducing NB-LIB: An Extensible, User-Friend
 ly and High Performance Library for Atomistic Simulation Workflows\n\nKand
 uri, Keller, Rusu, Jordan, Hess\n\nA large number of scientific applicatio
 ns use particle interactions. However, while computers have become more sp
 ecialized, this has made these codes increasingly difficult to o
 ptimize for curent and emerging HPC architectures.<br />NonBonded-LIBrary 
 (NB-LIB) project aims to address these issues with a library of 
 cutting-edge performance nonbonded interactions, that also delivers excell
 ent performance for other types of interactions, and has a parallelization
  framework that can be used by arbitrary applications, thus bringing benef
 its of future acceleration, porting, and library features. This is ac
 hieved by separating the lower-level parts of the GROMACS code into a C++ 
 API of non-bonded and other force routines to enable re-use of widely used
 , highly portable, and performant HPC code. This will impact multiple doma
 ins and leverage Exascale optimization underway in GROMACS.<br />It also a
 ims to enable rapid prototyping of complex workflows without compromi
 sing on performance. Users can programmatically define molecular topologie
 s, build complex molecules with user-defined force-field parameters. Furth
 er, NB-LIB is designed to allow modular simulation setup and execution. Fo
 r instance, one could run multiple simulations of the same syste
 m with different parameters in a highly performant way while not requiring
  any understanding of GROMACS internals. It gives the flexibilit
 y to manage data and execution pipelines.
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