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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

You can downlod this list, complete with owners and/or PI's for the codes from here.







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



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
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