Applications disponibles

Scientific Applications

Here is a list of the applications available on the University of Strasourg High-Performance Computing Center. Some of them are directly provided by the vendors, some others have been compiled onsite.

You can clik on an application name to access its usage documentation on the high performance facilities.

Name Goal Parallel (yes/no)
ADF 2010, 2013 Quantum chemistry software package based on Density Functional Theory   (DFT). yes (+ GPU)
Amber14 Molecular mechanics simulation yes (+ GPU)
ACML AMD Core Math Library : Optimized Linear Algebra, FFT and more OpenMP
Blas, Lapack Linear Algebra Routines, different vendor implementations (see ACML and   MKL) yes
Boost Clean C++ Library no
Charmm Macromolecular simulation yes
Code Saturne EDF Computational Fluid Dynamics (CFD) software yes
Cuda Library for programming Gpus yes
Dirac Relativistic ab initio quantum chemistry program yes
FFTW Famous Fast-Fourier-Transform Library yes
Freefem++ Partial differential equation solver yes
Gamess Ab-initio quantum chemistry yes
GATE Numerical simulations in medical imaging and radiotherapy No
Gaussian   09 Electronic structure program With OpenMP
Geant4 Simulation of      the passage of particles through matter no
geos Library for geometry computation no
Gmp library for arbitrary precision arithmetic no
Gmt generic mapping tools no
Gsl Gnu Scientific Library no
Gulp General Utility Lattice Program yes MPI/MKL
Harminv Harmonic inversion program yes MKL
IDL Data Analysis and visualization no
Imagic High end environment for the analysis of images,          spectra and other multi-dimensional data-sets. yes
Imp Llibrary for solving a a wide variety of molecular structures and   dynamics using many different data sources no
Intel   compilers high-end compilers

With OpenMP

Intel MPI Intel MPI libraries

yes

Matplotlib Python plotting library (including some extra toolkits)

no

Meep Simulation de systèmes électromagétiques

yes

MKL Math Kernel Library from Intel, Optimized Linear Algebra, FFT and more

yes

MPB MIT Photonic-Bands. Computing band structures (dispersion relations) of optical systems yes
mpfr C library for multiple-precision floating-point computations with correct   rounding no
Namd

Molecular dynamics

yes, and GPU
NetCDF

Scientific portable I/O

no
Nifti Portable I/O for neuro-imaging no
Numpy and Scipy Python numerical routines with Blas/Lapack/MKL, and Xeon Phi
nsmb Navier-Stokes Solver yes
OpenCL Library for programming Gpus yes
OpenFoam Free Software for CFD yes
OpenMPI MPI Passing Interface yes
OpenMP OpenMP parallel directives for programming multi-core yes
Orca Quantum Chemistry yes
Pari/GP Computer Algebra no
Porland   compilers high-end compilers With OpenMP and GPU
pyCuda Neat GPU programming with Cuda in Python

With GPU

Quantum Espresso Electronic structure yes
R Statistical computing and graphics with Blas/Lapack and MKL
ROOT Toolkit for big dataset analysis and processing yes
sage Free open-source mathematics software system with numpy
Scalapack Parallel Linear algebra routines yes

Scilab

Numerical computation

yes

SIESTA Ab-initio molecular dynamics simulations / electronic structure

yes

Slurm Batch scheduler yes
SpecFM3D Seismic wave propagation yes
TACC Simultaneous sequential tasks launcher kinda
Totalview Parallel debugger yes
Towhee Monte-Carlo Molecular simulation yes
Vasp Ab-initio package / Quantum-mechanical molecular dynamics yes
Visit Visualization software yes
VTK Visualization API no
WRF Numerical Weather Prediction yes
X2GO Remote Visualisation No

European computer centers

If you are a user of the european compute centers of theze Prace infrastructure, here are some useful pointers to the list of applications available :