Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] aerq_v1_0.tar.gz(1763 Kbytes)
Manuscript Title: SYMPLER: SYMbolic ParticLE simulatoR with grid-computing interface
Authors: David Kauzlarić, Marek Dynowski, Lars Pastewka, Andreas Greiner, Jan G. Korvink
Program title: SYMPLER
Catalogue identifier: AERQ_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 185(2014)1085
Programming language: C++.
Computer: Any system operatable with Linux.
Operating system: Linux, MacOS.
Has the code been vectorised or parallelized?: 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.
Keywords: Molecular dynamics, Dissipative particle dynamics, Smoothed particle hydrodynamics, Symbolic computation, Runtime compilation, Object oriented programming.
PACS: 31.15.-p, 05.10.-a, 47.11.-j, 46.15.-x.
Classification: 7.7, 12, 16.1, 16.3, 16.13, 23.

External routines: GSL, libxml2; optional: libsdl, 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 particle based simulation methods such as molecular dynamics, dissipative particle dynamics or smoothed particle hydrodynamics. The user should be enabled to freely define his own physical models without the need for recoding or code extensions.

Solution method:
SYMPLER provides flexibility to the user by
  1. a modular object oriented structure that is passed to the user level and allows easy switching among different integration algorithms, particle interaction forces, boundary conditions, etc.
  2. an arbitrary number of particle-species for the simulation of complex multi-component systems
  3. an arbitrary number of additional user-defined degrees of freedom per particle-species
  4. symbolic definition of runtime-compiled mathematical expressions for particle interactions
  5. import of CAD-geometries
  6. a flexible choice of available computational cores through a grid-computing interface, amongst others.

Restrictions:
Classical deterministic and stochastic Newtonian dynamics.

Unusual features:
Symbolic runtime-compiled user-defined expressions.

Additional comments:
The current version and all future updates to the code are also found at http://sympler.org.

Running time:
Some benchmarks are given in the paper. The running time is problem dependent and ranges from seconds to days.