Software and Libraries
Software on the Argonne BG/P system includes the vendor-supplied operating systems and programming environments as well as third-party products installed by the Argonne BG/P Systems Team. Most packages have man and info pages available online. Other documentation such as vendor user guides and BG/P usage instructions may be found by clicking on the application's name in the application list.
The Argonne BG/P Systems Team installs, maintains, and supports a number of third-party software applications. Most can be used free-of-charge by all Argonne BG/P users. Some applications are restricted to Argonne National Laboratory (ANL) users. Restricted applications are marked as such and an explanation of the restriction may be found by selecting the application's name.
Examples of third-party software are compilation systems such the IBM and gcc compilers, application packages, and tools and utilities such as the job resource manager and 'notifyme'.
Eventually, requests for additional software applications may be made using an online request form. For now, please send mail with the name of the software and any known details to support@alcf.anl.gov.
Below, we list the most important packages installed on Blue Gene/P, including comments about software specific to each system.
| I - Installed and Supported | R - Requested, waiting approval | L - Licensed, restricted use; see notes | U - Unsupported |
System Utilities and Tools |
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| Application | Path and/or SoftEnv Key | Marks | Notes |
|---|---|---|---|
| SoftEnv | @default | I | SoftEnv is used to specify which applications are set up in a user's environment |
Compilers |
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| Application | Path and/or SoftEnv Key | Marks | Notes |
| GNU Compilers:
powerpc-bgp-linux-gcc powerpc-bgp-linux-g++ powerpc-bgp-linux-gfortran |
@default | I | Standard GNU compiler suite. GCC is open source, public domain software and has no license restrictions. |
| IBM XL Compilers:
mpixlc, mpixlf77, mpixlf90, mpixlcxx |
@default | I L | Current version of the IBM compiler suite. The IBM suite is available for use by any person with an active BG/P account. At this time, there is only one version of the IBM compilers installed; it is included in the softenv @default macro. |
Debuggers |
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| Application | Path and/or SoftEnv Key | Marks | Notes |
| Allinea DDT | +ddt | L | Multithreaded, multiprocess source code debugger for high performance computing. |
| TotalView | +totalview | L | Multithreaded, multiprocess source code debugger for high performance computing. |
| Coreprocessor | /soft/apps/coreprocessor.pl | L | A tool to debug and provide postmortem analysis of dead applications. |
Profiling and Tracing Tools |
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| Application | Path and/or SoftEnv Key | Marks | Notes |
| HPCT | /soft/apps/hpct_bgp | I L | High-Performance Computing and Tracing Toolkit, the MPI profiling and tracing library, which collects profiling and tracing data for MPI programs. The HPCT toolkit is available for use by any person with an active BG/P account. |
| TAU-2.21 | /soft/apps/tau | I L | A portable profiling and tracing toolkit for performance analysis of parallel programs written in Fortran, C++, and C. The TAU toolkit is available for use by any person with an active BG/P account. |
Mathematical Libraries |
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| Application | Path and/or SoftEnv Key | Marks | Notes |
| ARPACK | /soft/apps/libraries/alcf/current/{gnu,xl}/PARPACK | I | A collection of Fortran 77 subroutines designed to solve large scale eigenvalue problems. |
| BLAS | /soft/apps/libraries/alcf/current/{gnu,xl}/BLAS | I | Basic vector linear algebra subroutines. |
| CBLAS | /soft/apps/libraries/alcf/current/{gnu,xl}/CBLAS | I | C language interface to the BLAS. |
| ESSL | /soft/apps/current/ESSL-4.4.1-1 | I L | Collections of state-of-the-art mathematical subroutines specifically designed to improve the performance of engineering and scientific applications on the BlueGene platform. |
| FFTW-2.1.5 FFTW-3.3.1 |
/soft/apps/libraries/alcf/current/{gnu,xl}/FFTW2 /soft/apps/libraries/alcf/current/{gnu,xl}/FFTW3 |
I | A library for computing the discrete many-dimensional Fourier transform of arbitrary input size, and of both real and complex data. |
| hypre-2.6.0b | part of PETSc install | I | A library for solving large, sparse linear systems of equations on massively parallel computers. |
| LAPACK-3.4.1 | /soft/apps/libraries/alcf/current/{gnu,xl}/LAPACK | I | Basic vector linear algebra subroutines. |
| LIBGOTO | /soft/apps/current/LIBGOTO | I | Very efficient BLAS-1.2.3 implementation for BlueGene from Kazushige Goto (Univ. of Texas). |
| METIS-5.0.2 |
Compute node libraries: /soft/apps/libraries/alcf/current/{gnu,xl}/METIS Front-end node libraries: /soft/apps/fen/metis-5.0.2 |
I | A set of serial programs for partitioning graphs, partitioning finite element meshes, and producing fill reducing orderings for sparse matrices. |
| MUMPs-4.9.2 | part of PETSc install | I | A multifrontal massively parallel sparse direct solver. |
| ParMETIS-4.0.2 | /soft/apps/libraries/alcf/current/{gnu,xl}/PARMETIS | I | An MPI-based parallel library that implements a variety of algorithms for partitioning graphs, partitioning finite element meshes, and producing fill reducing orderings for sparse matrices. |
| PARPACK | /soft/apps/libraries/alcf/current/{gnu,xl}/PARPACK | I | A parallel version of the ARPACK library. |
| p3dfft |
/soft/apps/current/p3dfft-2.4-esslbg /soft/apps/current/p3dfft-2.4-fftw-3.1.2-{double,single} |
I | Highly scalable parallel 3D Fast Fourier Transforms library. |
| PETSc | /soft/apps/current/petsc-3.1-p2 | I | The Portable, Extensible Toolkit for Scientific Computation: a suite of data structures and routines that provide the building blocks for the implementation of large-scale application codes on serial and parallel computers. |
| ScaLAPACK-2.0.2 | /soft/apps/libraries/alcf/current/{gnu,xl}/SCALAPACK | I | A library of high-performance linear algebra routines for distributed-memory message-passing MIMD computers and networks of workstations. |
| spooles-2.2 | part of PETSc install | I | A library for solving sparse real and complex linear systems of equations. |
| SuperLU-3.0 | part of PETSc install | I | A general purpose library for the direct solution of large, sparse, non-symmetric systems of linear equations on high performance machines. |
Applications and Software Libraries |
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| Application | Path and/or SoftEnv Key | Marks | Notes |
| Amber9 | N/A | L R | A set of molecular mechanical force fields for the simulation of biomolecules and a package of molecular simulation programs which includes source codes and demos. Restricted for non-commercial use. |
| armci | /bgsys/drivers/ppcfloor/comm/{lib,include} | I | The Aggregate Remote Memory Copy (ARMCI) library provides a general-purpose, efficient, and widely portable remote memory access (RMA) operations (one-sided communication) optimized for contiguous and noncontiguous (strided, scatter/gather, I/O vector) data transfers. |
| HDF5 |
Compute node libraries: /soft/apps/current/hdf5-1.8.9 Front-end node utilities: +hdf5 |
I | The Hierarchical Data Format (HDF) is a model for managing and storing data, and the libraries to implement the abstract model and to map the storage model to different storage mechanisms. It also provides a programming interface to a concrete implementation of the abstract models. |
| mercurial-1.9.1 | /soft/apps/fen/mercurial-1.9.1/ | I | A distributed version-control system |
| MOAB-4.6 | /soft/apps/current/MOAB-4.6/ | I | MOAB is a mesh-oriented database aimed at mesh representation throughout the lifecycle of a mesh: generation, pre-processing, simulation, and even post-processing. It aims to leave a small memory and algorithm-complexity footprint and operate on parallel, distributed-memory meshes as required by modern HPC platforms. |
| NAMD | /soft/apps/current/namd-2.8/namd2-fftw-dcmf | I | A parallel molecular dynamics code for large biomolecular systems. |
| NetCDF |
/soft/apps/current/netcdf-4.1.2-beta2 /soft/apps/current/netcdf-4.1.3-disable_netcdf_4 |
I | NetCDF (network Common Data Form) is a set of software libraries and machine-independent data formats that supports the creation, access, and sharing of array-oriented scientific data. |
| Parallel NetCDF |
/soft/apps/current/parallel-netcdf-1.2.0-{xl,gnu} |
I | A library providing high-performance I/O while still maintaining file-format compatibility with Unidata's NetCDF. |
| Repast HPC |
/soft/apps/current/repast-1.0b /soft/apps/current/repast-dev |
I | An implementation of the Repast Agent-Based Modeling toolkit for High Performance Computing. See the BG/P Repast HPC Documentation |
| Scons | /soft/apps/fen/scons-0.97 | I | A cross-platform substitute for the classic Make utility with integrated functionality similar to autoconf/automake and compiler caches such as ccache. |
| tcl-8.4.14 | /soft/apps/current/tcl-8.4.14 | I | A very powerful but easy to learn dynamic programming language, suitable for a very wide range of uses, including web and desktop applications, networking, administration, and testing. |
Unsupported Software |
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| Application | Path and/or SoftEnv Key | Marks | Notes |
| Boost | U | Instructions for building Boost on Blue Gene/P | |
| Code_Saturne | U | Instructions for building Code_Saturne on Blue Gene/P | |
| CP2K | U | Instructions for building CP2K on Blue Gene/P | |
| CPMD | U | Instructions for building CPMD on Blue Gene/P | |
| Dalton | U | Instructions for building Dalton on Blue Gene/P | |
| FreeON | U | Instructions for building FreeON on Blue Gene/P | |
| GAMESS | U | Instructions for building GAMESS on Blue Gene/P | |
| GPAW | U | Instructions for building GPAW on Blue Gene/P | |
| GROMACS | U | Instructions for building GROMACS on Blue Gene/P | |
| LAMMPS | U | Instructions for building LAMMPS on Blue Gene/P | |
| MADNESS | U | Instructions for building MADNESS on Blue Gene/P | |
| MPQC | U | Instructions for building MPQC on Blue Gene/P | |
| NWChem | U | Instructions for building NWChem on Blue Gene/P | |
| Qbox | U | Instructions for building Qbox on Blue Gene/P | |
| SIESTA | U | Instructions for building SIESTA on Blue Gene/P | |
| VASP | U | Instructions for building VASP on Blue Gene/P | |