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 |
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 :
- CURIE (Tgcc): http://www-hpc.cea.fr/docs/Curie-software-documentation.html
- Marenostrum (BSC): http://www.bsc.es/marenostrum-support-services/available-software
- SuperMUC (LRZ) : http://www.lrz.de/services/compute/supermuc/software/
- JUQUEEN (JSC) : http://www.fz-juelich.de/ias/jsc/EN/Expertise/Supercomputers/JUQUEEN/Software/Software_node.html
- Hermit (HLRS) : http://www.hlrs.de/services/isv-codes/
- Fermi and others CINECA machines : http://www.hpc.cineca.it/content/application-software-science