Compiling Well Known Codes
These pages explain how to build and run well known codes with the PathScale™ Compiler Suite.
Building SPEC2006
PathScale provides a copy of our SPEC configuration files with each release of the compiler.
The location for them once the compiler is installed is: /opt/pathscale/share/doc/pathscale-compilers-{version}/SPEC
We have also attached these SPEC2006 configuration files for the current and previous release here:
Building NWCHEM
NWChem is a a free quantum chemistry package provided by Pacific
Northwest National Labs.
Northwest National Labs.
Steps to building
To build NWChem, you will need to download the source,
configure it, and then build and test it. These steps, and any known
limitations, are described in the sections below.
configure it, and then build and test it. These steps, and any known
limitations, are described in the sections below.
Building NetCDF
NetCDF (network Common Data Form) is an interface for array-oriented
data access and a library that provides an implementation of the
interface. The netCDF library also defines a machine-independent
for representing scientific data. Together, the interface, library, and
support the creation, access, and sharing of scientific data.
data access and a library that provides an implementation of the
interface. The netCDF library also defines a machine-independent
for representing scientific data. Together, the interface, library, and
support the creation, access, and sharing of scientific data.
Steps to building
To build NetCDF, you will need to download the source,
Building NAMD
NAMD is a parallel molecular dynamics code designed for
high-performance simulation of large biomolecular systems. Based on
Charm++ parallel objects, NAMD scales to hundreds of processors on
high-end parallel platforms and tens of processors on commodity
clusters using gigabit ethernet. NAMD is file-compatible with AMBER,
Charm, and X-PLOR and is distributed free of charge with source
code.
high-performance simulation of large biomolecular systems. Based on
Charm++ parallel objects, NAMD scales to hundreds of processors on
high-end parallel platforms and tens of processors on commodity
clusters using gigabit ethernet. NAMD is file-compatible with AMBER,
Charm, and X-PLOR and is distributed free of charge with source
code.
Steps to building
Building MPICH
MPICH is a portable MPI model implementation. MPI stands for Message Passing Interface, the industry-wide standard
protocol for passing messages between parallel processors.
protocol for passing messages between parallel processors.
Steps to building
To build MPICH, you will need to download the source, configure the
environment, and then build the code. These steps, and any known
limitations, are described in the sections below.
environment, and then build the code. These steps, and any known
limitations, are described in the sections below.
Building MOLPRO
MOLPRO is a software package used for accurate quantum chemical ab
initio calculations, developed at the University of Birmingham, and
designed and maintained by H.J. Werner and P. J. Knowles. It consists
of ab initio Fortran 90 programs for molecular electronic structure
calculations. See the MOLPRO website for more information.
initio calculations, developed at the University of Birmingham, and
designed and maintained by H.J. Werner and P. J. Knowles. It consists
of ab initio Fortran 90 programs for molecular electronic structure
calculations. See the MOLPRO website for more information.
Steps to building
To build MOLPRO, you will need to download the source,
Building MM5
MM5 stands for Mesoscale Model 5.
Building LAM/MPI
LAM/MPI is a high-quality open-source implementation of the Message
Passing Interface specification, including all of MPI-1.2 and much of
MPI-2. Intended for production as well as research use, LAM/MPI
includes a rich set of features for system administrators, parallel
programmers, application users, and parallel computing researchers.
Passing Interface specification, including all of MPI-1.2 and much of
MPI-2. Intended for production as well as research use, LAM/MPI
includes a rich set of features for system administrators, parallel
programmers, application users, and parallel computing researchers.
Steps to building
To build LAM, you will need to download the source, apply the patch
Building HPCC 1.0.0 with the PathScale compilers
HPCC stands for High Performance Computing Challenge, and is a benchmark
incorporating Linpack and a number of other benchmarks to provide a more
complete test of supercomputers than the standalone Linpack test
currently used for the Top-500 list. You can find out more at the
HPC Challenge web site.
incorporating Linpack and a number of other benchmarks to provide a more
complete test of supercomputers than the standalone Linpack test
currently used for the Top-500 list. You can find out more at the
HPC Challenge web site.
Steps to building
To build HPCC, you will need to download the source, configure it to use