Category: Software

PAinG-Flow aims at exerting the particle-fluid momentum coupling in multiphase turbulent flows on a code able to run on supercomputers with GPUs. Such a code will solve the incompressible Navier-Stokes equations in wall-bounded and free-shear conditions.

The OpenIFS programme at Centre for Medium-Range Weather Forecasts (ECMWF) provides academic and research institutions with an easy-to-use version of the ECMWF Integrated Forecasting System model (OpenIFS model), the single column model (SCM) and the offline-surface model (OSM). The OpenIFS model provides the full forecast capability of IFS, supporting software and documentation but without the data assimilation system. OpenIFS has a support team at ECMWF for technical assistance but limited resources for detailed scientific assistance.

Meso-NH is the non-hydrostatic mesoscale atmospheric model of the French research community. It has been jointly developed by the Laboratoire d’Aérologie (UMR 5560 UPS/CNRS) and by CNRM-GAME (UMR 3589 CNRS/Météo-France). Meso-NH:

• Incorporates a non-hydrostatic system of equations, for dealing all scales ranging from large (synoptic) to small (large eddy) scales while calculating budgets; 
• Has a complete set of physical parameterizations, particularly advanced for the representation of clouds and precipitation; 
• Is coupled to the surface model SURFEX for representing the ground atmosphere interactions by considering different surface types (vegetation, city, ocean, lake); 
• Allows for a multi-scale approach through a grid-nesting technique; 
• Is a versatile code, vectorized, parallelized, operating in 1D, 2D or 3D designed to handle real situations as well as academic cases; 
• Is coupled with a chemistry module (including gas-phase, aerosol, and aqua-phase components) and a lightning module; 
• Has observation operators that compare directly model output with satellite observations, radar, lidar and GPS.

ESIAS-Chem is a tool for generating and controlling ultra-large ensembles of chemistry transport models for stochastic integration, exploiting a two-level parallelism, combined with a particle filter data assimilation scheme.

ESIAS-Meteo is a tool for generating and controlling ultra-large ensembles of numerical weather forecast models for stochastic integration, exploiting a two-level parallelism, combined with a particle filter data assimilation scheme.

A lattice Boltzmann code for complex fluids

Ludwig is a parallel code for the simulation of complex fluids, which include mixtures, colloidal suspensions, gels, and liquid crystals. It takes its name from Ludwig Boltzmann, as it uses a lattice Boltzmann method as a basis for numerical solution of the Navier Stokes equations for hydrodynamics. It typically combines hydrodynamics with a coarse-grained order parameter (or order parameters) to represent the “complex” part in a free energy picture.

The code is written in standard ANSI C, and uses the Message Passing Interface for distributed memory parallelism. Threaded parallelism is also available via a lightweight abstraction layer (“Target Data Parallel” or “TargetDP”) which currently supports either OpenMP or CUDA (NVIDIA GPUs) from a single source.

A Load Balancing Library

The library aims to provide an easy way to include dynamic domain-based load balancing into particle based simulation codes. The library is developed in the Simulation Laboratory Molecular Systems of the Jülich Supercomputing Centre at Forschungszentrum Jülich. Only a brief summary is given here and more information can be found in the official documentation such as a detailed API description, examples and further information regarding the load balancing methods.

The following modules connected to the Cubble code, a mesoscale CUDA/C++ simulator of foams, have been produced so far:

• Cubble: Static foam coarsening simulator using c++/CUDA
• Cubble: Flowing foam coarsening simulator using c++/CUDA 
• Cubble: Hip implementation

ParaDiS is a free large scale dislocation dynamics simulation code to study the fundamental mechanisms of plasticity. It was originally developed at the Lawrence Livermore National Laboratory. It is written in C (with a little C++) and uses the MPI library for communication between processors. It runs routinely on 100-1000 processors and scalability on 132,000 processors of BlueGene/L has been demonstrated

CLstunfti is an extendable Python toolbox to compute scattering of electrons with a given kinetic energy in liquids and amorphous solids. It uses a continuum trajectory model with differential ionization and scattering cross sections as input to simulate the motion of the electrons through the medium.

The module CLstunfti makes CLstunfti available to the world by providing a documentation of the toolbox and inline documentations of the source code, as well as a set of examples that can also be used for testing.

• Spin orbit coupling smoothing. The Spin orbit coupling smoothing module is to smooth spin orbit couplings along internuclear distance.
• Direct Dynamics Database improvements code. The Direct Dynamics Database The Direct Dynamics Database module is an improved, more efficient version of the database used to provide the potential energy surfaces in the Direct Dynamics variational multi-configuration Gaussian wavepacket (DD-vMCG) method [Wor1] which is included in the powerful and flexible Quantics package program [Wor2].

G-CTMQC module provides numerical tools to perform simulations of internal conversion (spin-allowed) and intersystem crossing (spin-forbidden) phenomena underlying photochemical and photophysical reactions. G-CTMQC gives the user the flexibility of employing different approaches and, thus, various approximation schemes, to achieve dynamical information as accurate as possible, as well as ample flexibility in the choice of systems that be studied thanks to the interface of G-CTMQC with QuantumModelLib (E-CAM module).