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SYMPLER: SYMbolic ParticLE simulatoR with grid-computing interface

: Kauzlaric, D.; Dynowski, M.; Pastewka, L.; Greiner, A.; Korvink, J.G.

Preprint urn:nbn:de:0011-n-2871750 (1.3 MByte PDF)
MD5 Fingerprint: 1aa5d578c65c64ba4f02c90bce6aeb0e
Erstellt am: 27.9.2016

Computer physics communications 185 (2014), Nr.3, S.1085-1099
ISSN: 0010-4655
Deutsche Forschungsgemeinschaft DFG
SFB 499;
Zeitschriftenaufsatz, Elektronische Publikation
Fraunhofer IWM ()
molecular dynamics; dissipative particle dynamics; smoothed particle hydrodynamics; symbolic computation; runtime compilation; object oriented programming

We present the main design concepts of the object-oriented particle dynamics code SYMPLER. With this freely available software, simulations can be performed ranging from microscopic classical molecular dynamics up to the Lagrangian particle-based discretisation of macroscopic continuum mechanics equations. We show how the runtime definition of arbitrary degrees of freedom and of arbitrary equations of motion allows for modular and symbolic computation with high flexibility. Arbitrary symbolic expressions for inter-particle forces can be defined as well as fluxes of arbitrarily many additional scalar, vectorial or tensorial degrees of freedom. The integration in a high performance grid computing environment makes huge geographically distributed computational resources accessible to the software by an easy-to-use interface.