Blue Gene/Q Applications and Tools
The following list is work in progress. If you have a code or tool that has been ported to Blue Gene/Q that should be listed or want to know if a code that is not on the list has been ported, please email [email protected]
You can downlod this list, complete with owners and/or PI's for the codes from here.
Name |
Description |
Status |
Tools & Libraries |
||
| ARPACK & PARPACK | Eigenvalues & eigenvectors | Available (2.0.2) |
| Berkeley UPC | PGAS variant of C | Ported with XLC and gcc |
| BGPM | HPC | Available |
| BLAS | Dense Linear Algebra & FFT Kernals | Available, based on ESSL GEMM |
| BLIS | Framework for GotoBLAS successor | In development |
| Boost | C++ data structures & algorithms | Available (1.49.0) |
| CBLAS | C wrappers to BLAS | Available |
| Charm++ | Dynamic load balancing | MPI and PAMI available |
| CoArray Fortran | PGAS variant of Fortran | Debugging (uses GASnet) |
| Darshan | IO | Available |
| DynInst | Binary rewriter | In development |
| ESSL | Dense Linear Algebra Kernals | Available |
| FFTW | Fast fourier transform | Available (2.1.5, 3.3.1, no Q hand tuning) |
| GASnet | Active message communication | MPI and PAMI available |
| Global Arrays Toolkit | One sided communication and high level library for array computation | MPI available, PAMI pending |
| gprof | Timing (sample) | Available |
| HDF5 | High-level I/O | Available (1.8.8) |
| Jumpshot | MPI | Available |
| LAPACK | Dense linear algebra solver | Available (3.4.1) |
| METIS | Graph partitioning (for meshes) | Available (5.0.2) |
| mpiP | MPI | Available |
| NetCDF | High-level I/O | Available (4.1.3) |
| Open|Speedshop | Timing (sample), HCP, MPI, IO | Available |
| P3DFFT | Parallel FFT | Available (2.4 patched by ANL) |
| PAPI | HPC API | Available |
| parMETIS | Graph partitioning (for meshes) | Available (4.0.2) |
| PETSc | Parallel solvers | Available (3.3-p1, initial PTHREADS) |
| Rice HPCToolkit | Timing (inst), MPI | Available |
| SCALAPACK | Parallel dense linear algebra solver | Available (2.1) |
| Scalasca | Timing (inst), MPI | Available |
| TAU | Timing (sample), HPC (sample) | Available |
| ValGrind | Memory & Thread Error Checker | In development |
Codes |
|
|
| Allstar | Life science | Ported to BGP |
| Amber | Molecular dynamics | Ported to BGP |
| AVBP | Combustion | Ported to BGP |
| AWP-ODC, SORD | Using Multi-‐scale Dynamic Rupture Models to Improve Ground Motion Estimates | Ported to BGQ |
| CASINO | Materials science | Ported to BGP & BGQ |
| CCSM3 | Climate | Ported to BGP |
| CHARMM | Molecular dynamics | Ported to BGP |
| Code Saturne | General purpose Computational Fluid Dynamics (CFD) | Ported to BG/P & BG/Q |
| CP2K | Atomistic and molecular simulations of solid state, liquid, molecular, and biological systems | Ported to BG/P & BG/Q |
| CPMD | Prallelized plane wave / pseudopotential implementation of Density Functional Theory | Ported to BG/P & BG/Q |
| DNS3D | Turbulence (CFD) | Ported to BG/P & BG/Q |
| enzo | Astrophysics | Ported to BGP |
| Falkon | Computer science/HTC | Ported to BGP |
| FHI-AIMS | An accurate all-electron, full-potential electronic structure code package for computational materials science, | Ported to BG/Q |
| FLASH | Astrophysics | Ported to BG/P & BG/Q |
| FLASH / RTFlame | Petascale Simulations of Turbulent Nuclear Combustion | Ported to BGQ |
| GAMESS | Chemistry | Ported to BGP & BGQ |
| GENE | Gyrokinetic Turbulence, Turbulent Magneto Hydro-Dynamics | Ported to BG/Q |
| GFDL (H-S) | Geophysical Fluid Dynamics | Ported to BG/P & BG/Q |
| GFMC | Nuclear structure | Ported to BGP & BGQ |
| GPAW | Materials science | Ported to BGP & BGQ |
| GROMACS | Molecular dynamics | Ported to BG/P |
| GTC | Fusion | Ported to BGP & BGQ |
| GTC-P | Multiscale Molecular Simulations at the Petascale | Ported to BGQ |
| HACC | Astrophysics | Ported to BGP & BGQ |
| HIRAM | Climate - Weather Modelling | Ported to BGQ |
| HOMME | Climate | Ported to BGP |
| HSCD | High-‐Speed Combustion and Detonation | Ported to BGQ |
| LAMMPS | Molecular dynamics | Ported to BGP & BGQ |
| LS3DF | linear scaling 3 dimensional fragment (LS3DF) method | Ported to BG/P & BG/Q |
| MADNESS | Chemistry | Ported to BGP & BGQ |
| Madness & MPQC | Accurate Numerical Simulations Of Chemical Phenomena Involved in Energy Production and Storage with MADNESS and MPQC | Ported to BGQ |
| MILC,CPS | LQCD | Ported to BGP & BGQ |
| Mpi-BLAST | parallel implementation of NCBI BLAST Genomic sequencing application | Ported to BG/P |
| MPQC | Materials science | Ported to BGP & BGQ |
| NAMD | Molecular dynamics | Ported to BGP & BGQ |
| Nek5000 | Nuclear energy | Ported to BGP & BGQ |
| NWChem | Chemistry | Ported to BGP |
| OpenFoam | Engineering | Ported to BGP & BGQ |
| PHASTA | Petascale, Adaptive CFD | Ported to BGQ |
| PSDNS | Petascale Direct Numerical Simulations of Turbulent Channel Flow | Ported to BGQ |
| Qbox | Chemistry | Ported to BGP |
| QMCPACK | First Principles Calculations of Interfaces in Electrical Energy Storage Systems | Ported to BGQ |
| Quantum ESPRESSO | Electronic-structure calculations and materials modeling at the nanoscale, based on density-functional theory, plane waves, and pseudopotentials. | Ported to BG/P & BG/Q |
| Rosetta | Protein structure | Ported to BGP |
| SIESTA | Electronic structure calculations and ab initio molecular dynamics simulations | Ported to BG/Q |
| UNIC | Nuclear Engineering | Ported to BGP |
| VASP | Electronic structure calculations and quantum-mechanical molecular dynamics | Ported to BG/P & BG/Q |
| WRF | Climate | Ported to BGP |