SYMPLER: SYMbolic ParticLE simulatoR with grid-computing interface

作     者：Kauzlaric, David Dynowski, Marek Pastewka, Lars Greiner, Andreas Korvink, Jan G. 

作者机构：Univ Freiburg Freiburg Inst Adv Studies Sch Soft Matter Res D-79104 Freiburg Germany Univ Freiburg Dept Microsyst Engn IMTEK Lab Simulat D-79110 Freiburg Germany Univ Freiburg Rech Zentrum D-79104 Freiburg Germany Univ Tubingen ZDV D-72074 Tubingen Germany Fraunhofer Inst Mech Mat D-79108 Freiburg Germany 

出 版 物：《COMPUTER PHYSICS COMMUNICATIONS》 (计算机物理学通讯)

年 卷 期：2014年第185卷第3期

页      面：1085-1099页

核心收录：

学科分类：08[工学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：Deutsche Forschungsgemeinschaft (DFG) [SFB499] University of Freiburg through the German excellence initiative DFG via Simulation graphenbasierter Nanoresonatoren: Systematische Reduktion von Freiheitsgraden [KA 3482/2] 

主　　题：Molecular dynamics Dissipative particle dynamics Smoothed particle hydrodynamics Symbolic computation Runtime compilation Object oriented programming 

摘      要：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. Program summary Program title: SYMPLER Catalogue identifier: AERQ_v1_0 Program summary URL: http://***/summaries/AERQ_v1_*** Program obtainable from: CPC Program Library, Queen s University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3 No. of lines in distributed program, including test data, etc.: 221255 No. of bytes in distributed program, including test data, etc.: 1805954 Distribution format: *** Programming language: C++. Computer: Any system operatable with Linux. Operating system: Linux, MacOS. Has the code been vectorised or parallelised?: Experimental OpenMP parallelisation for usually up to 8 cores, the grid-version can use hundreds of cores. RAM: tens of MB to several GB, depending on problem. Classification: 7.7, 12, 16.1, 16.3, 16.13, 23. External routines: GSL, libxmI2;optional: Iibsdl, OpenMP, libjama, libtnt, libsuperlu Nature of problem: A unified flexible and modular simulation tool allowing for the investigation of structural, thermodynamic, and dynamical properties of fluids and solids from microscopic over mesoscopic up to macroscopic time and length scales with suitable par