36.
NUMERICAL SOFTWARE MAINTENANCE
The
Office of Advanced Scientific Computing Research has been fully or partially
responsible for funding the research and development (R&D) of a wide range
of robust, high-quality numerical algorithms for scientific computation.
These include the development of libraries such as EISPACK, LINPACK, LAPACK,
ScaLAPACK, ARPACK, CLAWPACK, PETSc, TAO, CHOMBO, ebCHOMBO, SALSA, MPSALSA, LOCA,
HYPRE, SuperLU, FronTier, and many others. However, a number of critical
issues must still be resolved in order to ensure that the value of the software
is maintained and that the large R&D investment is maximized.
a.
Numerical Software Maintenance, Versioning, and Distribution—Grant
applications are sought for the development of technologies to provide:
enhanced user interfaces; distribution support; maintenance activities
such as collecting and tracking bug reports, and fixing bugs; and portability
across platforms (including porting to new computational architectures).
Grant applications are also sought to: (1) develop new maintenance and
distribution mechanisms to ensure that updated scientific libraries are
subjected to validation and verification testing; (2) implement formal tracking
mechanisms for bug reports, bug fixes, and update notification for a wide range
of scientific algorithm libraries; (3) develop and maintain mechanisms for
providing cost effective portability of scientific libraries across a wide range
of computer architectures, from desktop systems to massively parallel
leadership-class supercomputers; (4) develop and maintain high-quality user
documentation for each component of scientific software, including advice on
domains of applicability for each module; and (5) develop comprehensive email-
or Web-based user support services for scientific libraries.
Questions – contact Thomas Ndousse-Fetter (tndousse@science.doe.gov)
b.
Scaling Mathematical Tools and
Libraries to Petascale—The
DOE Office of Science has entered into the era of petascale computer science –
marked by computers that operate a 1000 times faster than today’s teraflop
computers. Petascale computing will
enable the production of scientific simulation data about complex natural
phenomena, on a scale not possible just a few years ago.
Critical issues that must be resolved to enable science at the petascale
computing is scaling existing mathematical libraries and tools to take full
advantage of the petascale computing. Grant
applications are sought from investigators that will collaborate with domain
scientists to scale existing mathematical libraries, solvers, and tools to work
efficiently in petascale computers at the National Leadership Facilities at Oak
Ridge National Laboratory, Argonne National Laboratory, and National
Energy
Research
Scientific
Computing
Center.
Questions – contact Thomas Ndousse-Fetter (tndousse@science.doe.gov)
References:
1.
Anderson, E., et al.,
“LAPACK Users'
Guide,” 2nd ed., Philadelphia, PA: Society for Industrial
and Applied Mathematics (SIAM), 1995. (ISBN: 0-89871-345-5)
2.
Dongarra, J. and
Walker, D., “Software Libraries for Linear
Algebra Computations on High Performance Computers,” SIAM
Review, 37: 151-180, 1995. (ISSN: 0036-1445)
3.
Dongarra, J. J., et al., “Algorithm
679: A Set of Level 3 Basic Linear Algebra Subprograms,”
ACM [Association for Computing]
Transactions on
Mathematical Software,
16(1): 8-28, March 1990. (ISSN: 0098-3500)
4.
Dongarra, J. J., et al., “Algorithm
656: An Extended Set of FORTRAN Basic Linear Algebra Subroutines,”
ACM Transactions
on Mathematical Software,
14(1): 18-32, March 1988. (ISSN: 0098-3500)
5.
Geist, A., et al.,
eds., “PVM:
Parallel Virtual Machine. A Users' Guide and Tutorial for Networked Parallel
Computing,” Cambridge, MA: MIT Press, 1994. (ISBN:
0262571080)
6.
Pollicini, A. A., “Using
Toolpack Software Tools,” Kluwer Academic Publishers, 1989.
(ISBN: 0-7923-0033-5)
7.
Blackford, L. S., et al., “The
ScaLAPACK Users Guide,” Philadelphia, PA: SIAM, 1997. (ISBN: 0-89871-397-8)
8.
Smith, B. T., et al., “Matrix Eigensystem Routines,” EISPACK Guide Lecture Notes in Computer
Science, 2nd ed., Vol. 6,
Springer-Verlag, 1976. (ISBN: 0-38707-546-1)
9.
Lehoucq, R. B., et al., “ARPACK
Users Guide: Solution of Large-Scale Eigenvalue Problems with Implicitly
Restarted Arnoldi Methods,” Philadelphia, PA: SIAM, 1998. (ISBN: 0-89871-407-9)
10.
Balay, S., et al., “Efficient Management of Parallelism in
Object Oriented Numerical Software Libraries,” in Modern
Software Tools in Scientific Computing, pp. 163-202, Birkhauser
Press, 1997. (ISBN: 0-8176-3974-8)
11.
Balay, S., et al., “PETSc
Users Manual,”
12.
Benson, S., et al., “TAO
Users Manual,” Technical Report,
13. Shadid, J., et al., “MPSalsa Version 1.5: A Finite Element Computer Program for Reacting Flow Problems: Part 1 – Theoretical Development,” Technical Report, Sandia National Laboratories, 1998. (Report No. SAND98-2864) (Full text available at: http://www.osti.gov/bridge/servlets/purl/2641-t7isU8/webviewable/2641.PDF)
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