General Information

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NY Blue/L: Applications Support

Overview of Applications on NY Blue

Note that BLAS, BLACS, LAPACK, MASS, and ESSL are listed here.
See the Libraries on NY Blue/L page for information about those five packages.

Beyond those libraries, a number of applications have been built and more are expected.

To use a licensed software product, mail a request to slatest@bnl.gov indicating the name and version number(s) of the NY Blue licensed software product(s) you wish to use . You will receive a reply indicating what is required.

It is strongly advised that you first test an application before using it. Use at your own risk. We request that users help us test these builds.

See information in the directory for a particular application for any information about the build, including any tests that may have been performed for the application after it was built . Such information is contained in a file typically named IMPORTANT.NOTICE or IMPORTANT_NOTICE or README.

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Applications Targeted to Run on the FEN

These can be found in /apps.

/apps is not exported to the compute nodes.

Exception: The hyperlink for entries followed by (LIB) indicates their location.
At the time of this writing /apps contains builds of

NCO
UDUNITS
NETCDF
ANTLR
NCL
G2CLIB
HDF4
HDF5
JASPER
LIBPNG
NCVIEW 1.93

You can also check /apps on NY Blue/L to see what is currently available.

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Applications Targeted to Run on the Compute Nodes

These can be found in /bgl/apps, which is exported to the compute nodes.
Exception: The hyperlink for entries followed by (LIB) indicates their location.

At the moment this directory (see exception above) contains builds of

AMBER 10
AMBER 11
NAMD 2.6 OPTIMIZED
NAMD 2.7b1 (memory-optimized and not-memory-optimized versions)
NAMD 2.8
CHARM++ 6.3.2 (In NAMD 2.8 directory)
FFTWGEL 2.1.5 (In NAMD 2.8 directory)
TCL 8.5.10 (In NAMD 2.8 directory)
NETCDF 3.6.2
PMEMD 9 USING MASSV library
PMEMD 9 NOT USING MASSV LIBRARY
NWCHEM
HDF5
FFTW-GEL 2.1.5 for Blue Gene/L
PETSC 2.3.3-p8
PETSC EXTERNAL PACKAGE: BLAS
PETSC EXTERNAL PACKAGE: LAPACK
PETSC EXTERNAL PACKAGE: HYPRE-2.0.0
PETSC EXTERNAL PACKAGE: SuperLU_DIST_2.0-Jan_5_2006
PETSC EXTERNAL PACKAGE: SuperLU_3.0-Jan_5_2006
PETSC EXTERNAL PACKAGE: SCALAPACK
PETSC EXTERNAL PACKAGE: BLACS
ESMF 2.2.2.rp3
TAU 2.18
PAPI 3.6.2 (Used by TAU)
PDT 3.1.4 (Used by TAU)
GAMESS
QUANTUM ESPRESSO 4.2.1
VASP 4.6 Parallel (Multiple-K-Point version)
VASP 5.2 Parallel (Gamma-Point-Only and Multiple-K-Point versions)
VASP POTENTIALS
FFTW 2.1.5 (Both MPI Parallel and Uniprocessor versions)
FFTW 3.1.2 (Uniprocessor)
BLAS (LIB)
BLACS (LIB)
LAPACK (LIB)
SCALAPACK (LIB)
MASS (LIB)
ESSL (LIB)
XERCES-C 3.1.1 (in the same directory as QBOX)
QBOX 1.52.3
GROMACS 4.5.4 (frontend and compute nodes versions)

Check /bgl/apps to see what is available at any time.

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Application Build Notes

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References of Interest to Application Developers

The following point to an external site (IBM):

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