Applications and Libraries

IBM, and possibly SGI and AMD/Intel
(Non-IBM versions may need to be installed)

abaqus - Finite element solver.
amber - A molecular dynamics simulation suite. On the CAC AMD (/usr/um/math/amber6)
aztec - A parallel iterative solver for sparse linear systems (/usr/um/math/aztec)
blacs - Basic Linear Algebra Communication Subprograms (/usr/lib/libblacs.a or /usr/caen/nag/fdib602dm/libnagmpiblacs.a or /usr/um/math/blacs)
blas - Basic Linear Algebra Subprograms (/usr/lib/libblas.a)
charmm - Chemistry at HARvard Macromolecular Mechanics (/cac)
cplex - Large-Scale Math Programming for Optimization (CAC usage)
data explorer - Open version of IBM's data visualization system (/usr/um/math/opendx)
gamess - General Atomic and Molecular Electronic Structure System.
gaussian 98 - Electronic structure modeller. At the CAC (/usr/caen/gaussian-98)
hmetis - Hypergraph version of Metis. (/usr/um/math/parmetis) Tutorials
kerberos - The Network Authentication Protocol (/usr/caen/kerberos)
lapack - Linear Algebra PACKage (/usr/um/math/lapack/blaslapack/lapack.a)
maple - Mathematics equation solver (/usr/caen)
mathematica - Mathematics equation solver (/usr/caen)
matlab - Mathematics equation solver. Authorized for CAEN+AFS accounts only. (/usr/caen)
metis - Partitions unstructured graphs and hypergraphs to compute fill-reducing orderings of sparse matrices (/usr/um/math/parmetis) Tutorials
nao - Numerical Analysis Objects - numerical simulation of differential equations
nag - Numerical Algorithm Group libraries (/usr/caen/nag-17)
ncar graphics - Scientific visualization (/usr/caen/ncar)
nwchem - High Performance Computational Chemistry Software At the CAC (/usr/um/math)
pblas - Parallel Basic Linear Algebra Subprograms (/usr/caen/nag/fdib602dm/libnagpblas.a)
petsc - The Portable Extensible Toolkit for Scientific Computation At the CAC (/usr/um/math/petsc/petsc-2.1.0)
parmetis - Parallel version of Metis. (/usr/um/math/parmetis) Tutorials
pvwave - Visual data analysis (/usr/caen)
scalapack - SCalable Linear Algebra PACKage (/usr/um/math/lib/libscalapack.a)
sprng - Scalable Parallel Random Number Generators (SPRNG) Library (/usr/um/math/sprng)
superlu - Library for the direct solution of large, sparse, nonsymmetric systems of linear equations (/usr/um/math/superlu)

Note:
You will find that many of these libraries and tools have not yet been installed on the SGIs or AMD/Intel Clusters. Let that not deter you. Ask and we shall attempt to install. Be forewarned that CAEN does not fully support SGIs and doesn't yet support Linux/386 at all, so some packages may be unavailable for SGIs, and unless it's shareware, it is likely to be unavailable for Linux.

In general, look for libraries in /usr/lib and /usr/um/math/lib, and includes files in /usr/um/math/include.

For home pages and documentation on HPC libraries, look to NetLib and The National HPCC Software Exchange (NHSE) .

IBM Only

essl & pessl - Engineering and Scientific Subroutines (/usr/lib)
mass - Mathematical Acceleration SubSystem (/usr/um/math)

AMD & Intel Linux Only

Code Warrior - Software development IDE (/usr/local/metrowerks)

SGI Only

fast math (/usr/lib/libfastm.a, 'man libfastm')
fft ('man FFT')
gaussian94 - Molecular modeller (/usr/caen/g94)
scsl - SGI/Cray Scientific Library (/usr/lib/libblas.so)
sgimath (/usr/lib/libcomplib.sgimath_mp.a, eispack, lapack, linpack)
perfex - Performance counter analysis ('man perfex')
SpeedShop - Source code instrumenting and profiling tool (/usr/bin/ssrun)



About the CAC Academics Getting Started Getting Help FAQ Resources Current Outages No outages have been reported Planned Outages No outages have been scheduled Search The CAC	Applications and Libraries IBM, and possibly SGI and AMD/Intel (Non-IBM versions may need to be installed) abaqus - Finite element solver. amber - A molecular dynamics simulation suite. On the CAC AMD (/usr/um/math/amber6) aztec - A parallel iterative solver for sparse linear systems (/usr/um/math/aztec) blacs - Basic Linear Algebra Communication Subprograms (/usr/lib/libblacs.a or /usr/caen/nag/fdib602dm/libnagmpiblacs.a or /usr/um/math/blacs) blas - Basic Linear Algebra Subprograms (/usr/lib/libblas.a) charmm - Chemistry at HARvard Macromolecular Mechanics (/cac) cplex - Large-Scale Math Programming for Optimization (CAC usage) data explorer - Open version of IBM's data visualization system (/usr/um/math/opendx) gamess - General Atomic and Molecular Electronic Structure System. gaussian 98 - Electronic structure modeller. At the CAC (/usr/caen/gaussian-98) hmetis - Hypergraph version of Metis. (/usr/um/math/parmetis) Tutorials kerberos - The Network Authentication Protocol (/usr/caen/kerberos) lapack - Linear Algebra PACKage (/usr/um/math/lapack/blaslapack/lapack.a) maple - Mathematics equation solver (/usr/caen) mathematica - Mathematics equation solver (/usr/caen) matlab - Mathematics equation solver. Authorized for CAEN+AFS accounts only. (/usr/caen) metis - Partitions unstructured graphs and hypergraphs to compute fill-reducing orderings of sparse matrices (/usr/um/math/parmetis) Tutorials nao - Numerical Analysis Objects - numerical simulation of differential equations nag - Numerical Algorithm Group libraries (/usr/caen/nag-17) ncar graphics - Scientific visualization (/usr/caen/ncar) nwchem - High Performance Computational Chemistry Software At the CAC (/usr/um/math) pblas - Parallel Basic Linear Algebra Subprograms (/usr/caen/nag/fdib602dm/libnagpblas.a) petsc - The Portable Extensible Toolkit for Scientific Computation At the CAC (/usr/um/math/petsc/petsc-2.1.0) parmetis - Parallel version of Metis. (/usr/um/math/parmetis) Tutorials pvwave - Visual data analysis (/usr/caen) scalapack - SCalable Linear Algebra PACKage (/usr/um/math/lib/libscalapack.a) sprng - Scalable Parallel Random Number Generators (SPRNG) Library (/usr/um/math/sprng) superlu - Library for the direct solution of large, sparse, nonsymmetric systems of linear equations (/usr/um/math/superlu) Note: You will find that many of these libraries and tools have not yet been installed on the SGIs or AMD/Intel Clusters. Let that not deter you. Ask and we shall attempt to install. Be forewarned that CAEN does not fully support SGIs and doesn't yet support Linux/386 at all, so some packages may be unavailable for SGIs, and unless it's shareware, it is likely to be unavailable for Linux. In general, look for libraries in /usr/lib and /usr/um/math/lib, and includes files in /usr/um/math/include. For home pages and documentation on HPC libraries, look to NetLib and The National HPCC Software Exchange (NHSE) . IBM Only essl & pessl - Engineering and Scientific Subroutines (/usr/lib) mass - Mathematical Acceleration SubSystem (/usr/um/math) AMD & Intel Linux Only Code Warrior - Software development IDE (/usr/local/metrowerks) SGI Only fast math (/usr/lib/libfastm.a, 'man libfastm') fft ('man FFT') gaussian94 - Molecular modeller (/usr/caen/g94) scsl - SGI/Cray Scientific Library (/usr/lib/libblas.so) sgimath (/usr/lib/libcomplib.sgimath_mp.a, eispack, lapack, linpack) perfex - Performance counter analysis ('man perfex') SpeedShop - Source code instrumenting and profiling tool (/usr/bin/ssrun)