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File Date Author Commit
anu-chem 2015-05-15 josh josh [240acd] anu-chem: fix lousy quicksort implementation in...
apps 2015-03-25 josh josh [3edc5a] reduce GROMACS nsteps to 1000
fftw_wrapper 2015-02-13 josh josh [1456ed] fftw-wrapper: fix postcompile option order
microbenchmarks 2015-06-29 josh josh [252ec2] use O3 for all microbenchmarks
papi_wrapper 2013-12-09 josh josh [61ecd1] X10 2.4.1: remove qualifying :: from C++ Native...
samples 2015-05-14 josh josh [d45ff5] ElectrostaticCutoff sample: update to be in lin...
tools 2015-02-04 josh josh [986d3f] X10 2.5.2: x10.lang.Runtime -> x10.xrx.Runtime
xla 2014-09-30 josh josh [275008] build scripts: environment variable X10_HOME no...
.hgignore 2010-11-28 josh josh [5dcc12] build fixes from Igor
.hgtags 2015-03-09 josh josh [3692b6] Added tag X10 2.5.2 version for changeset e0302...
README 2014-12-31 josh josh [f75ae1] merge X10 2.5.1 into default branch
build.xml 2014-10-02 josh josh [7bbf85] moved anum -> anumm; added README
epl-v10.html unknown

Read Me

ANUChem computational chemistry suite

This program is controlled by the Eclipse Public Licence v1.0
http://www.eclipse.org/legal/epl-v10.html

Overview:
------------

ANUChem is a suite of computational chemistry codes written in the X10
programming language.
http://x10-lang.org/

It is intended to test the expressiveness, performance and scalability of X10
for use in developing scientific application codes.

ANUChem currently contains three significant application codes:

- pumjarasaayani (Quantum Chemistry): solves the molecular electronic structure
  problem using the Hartree-Fock/self-consistent field method.
- fmm (PGAS-FMM): calculates the electrostatic potential of a system of charged
  particles using the Fast Multipole Method.
- pme (Particle Mesh Ewald): calculates electrostatic potential using the
  Smooth Particle Mesh Ewald method.

The individual codes are described in ${appname}/README including the build
process and test inputs.

In addition, there are a number of smaller codes contained in ./samples and
./microbenchmarks.  These are codes from outside the chemistry domain which
exercise specific features of the X10 language.

Compiling:
----------

$ ant

will build and test the major application codes in ANUChem (fmm, pme and
pumjarasaayani).

Each application or sample subdirectory also has either an Ant build script or
a Makefile.


Working with ANUChem:
-----------------------------

The codes are under continuous revision and the current source is available at
http://sourceforge.net/p/anuchem/code

In addition, there are source distributions containing "release" versions of
the source code that compile against each released version of X10.

For any questions about building, testing or extending ANUChem, please email
josh.milthorpe@anu.edu.au

ANUChem is free software under the Eclipse Public License.


Referencing ANUChem:
-----------------------------

Please cite the following paper when referencing ANUChem in a publication.

J. Milthorpe, V. Ganesh, A.P. Rendell, and D. Grove (2011). "X10 as a parallel
language for scientific computation: practice and experience", in proceedings
of the 25th IEEE International Parallel & Distributed Processing Symposium
(ISBN 978-0-7695-4385-7), 1080-1088 doi:10.1109/IPDPS.2011.103