[Fsatom] News from CECAM workshop
Xavier Gonze
gonze@pcpm.ucl.ac.be
Sat, 07 Sep 2002 16:41:29 +0200
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Dear participants to the CECAM workshop
"Open Source Software for Microscopic Computations",
I hope you had a great time in Summer, ... and that
you are ready to receive news from the FSAtom !
(1) You will find appended to the present mail,
the report on the workshop, written by
Gilles Zerah, Karsten Jakobsen, Konrad Hinsen and myself.
It is likely close to final, but if you find
an error, please, contact us. You will notice that
its main content is actually an article that
we were invited to write in the SIMU-network
newsletter, by its editor, Donal McKernan. It seems
that our workshop is already having an impact !
(2) Since June, the www.fsatom.org domain has been
reserved, and the FSAtom Web site has been created
(by Miguel Marques and Guillaume Truffin, CECAM's Webmaster):
http://www.fsatom.org .
The Web site contains : two mailing lists ; a basic text presenting
the FSAtom ; a list of Atomic-scale simulation Codes (in construction !
only two by now - see later) ; a list of links to Software Tools
(issued from our discussions).
The FSAtom logo (a salmon) makes us remember of the
salmon we ate at the Conference dinner - Miguel's idea ;-) .
(3) You are all registered on the Fsatom general discussion
mailing list (fsatom@www.tddft.org). In case you do not
want to belong to this list, you can either unsubscribe
on-line (see the bottom of
http://www.tddft.org/mailman/listinfo/fsatom ),
or send a mail either to Miguel Marques (marques@nautilus.fis.uc.pt),
or to me.
(4) The steering committee is active (despite the vacation time ...).
We are now planning to submit workshop and tutorial proposals
to CECAM (this must be done before September 15). We also have an
on-going discussion on our structure.
In case you are interested in our discussions, you can access the
archives of the Steering Committee mailing list
(fsatom@www.tddft.org), at
http://www.tddft.org/mailman/listinfo/fsatom-comm
If you have suggestions for the workshop, send them to
Glenn Martyna (martyna@us.ibm.com). For the tutorial, send
them to me.
(5) Soon, we should try to have a structured effort to list
softwares available for atomic-scale simulations, and
fill the http://www.fsatom.org/programs.php page . If you
want, you can already register your code by sending a mail
to Miguel Marques (marques@nautilus.fis.uc.pt).
(6) The activities of work groups might start soon, based
on the fsatom mailing list.
At last, thanks to the steering committee members,
(especially Miguel Marques, Konrad Hinsen,
Gilles Zerah, Karsten Jakobsen) and Guillaume Truffin
for their work this summer on the FSAtom project !
Xavier
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Report on the CECAM workshop
"Open Source Software for Microscopic Simulations",
Lyon, June 19-21, 2002.
Xavier Gonze (1), Gilles Zerah (2),
Karsten Wedel Jacobsen (3), Konrad Hinsen (4)
(1) Universit\'e Catholique de Louvain
Unit\'e PCPM, 1, Place Croix du Sud, B-1348 Louvain-la-Neuve, Belgium ;
gonze@pcpm.ucl.ac.be
(2) Commissariat \`a l'Energie Atomique
Centre d'Etudes de Bruy\`eres-le-Ch\^atel, 12 91680 , Bruy\`eres-le-Ch\^atel, France ;
zerah@bruyeres.cea.fr
(3) Technical University of Denmark
CAMP, Dept. of Physics, Building 307, DK-2800 Kongens Lyngby, Denmark ;
kwj@fysik.dtu.dk
(4) Centre de Biophysique Moleculaire (CNRS)
Rue Charles Sandron, 45071 Orleans Cedex 2, France ;
hinsen@cnrs-orleans.fr
--------------------------------------------------------------------------
Introduction.
-------------
The present report consists of four parts :
- Part 1. The article entitled "The free software project
for atomic-scale simulations", soon to appear in the SIMU-network
newsletter of September 2002.
- Part 2. Program of the workshop.
- Part 3. Complementary minutes of the Workshop
- Part 4. List of participants.
The content of part 1 needs some explanations.
As a consequence of the 19-21 June CECAM workshop, we (the
organizers) were asked to report on the workshop and its context in the
SIMU-network newsletter. Indeed, the editor of this newsletter judged that
the debated topics could have a deep influence on the way
his scientific community was developing and exchanging computer codes.
The part 1 is actually the text that we submitted to the editor.
It goes beyond the strict description of the workshop: its context
is given, and its actual outcome, namely the
"Free Software Project for Atomic-Scale Simulations", is described.
We thought this text was quite appropriate in the present report, and
could constitute its main content.
--------------------------------------------------------------------------
Part 1. "The free software project
for atomic-scale simulations",
to appear in the SIMU-network newsletter of September 2002.
----------------------------------------------------
The free software project for atomic-scale simulations.
Xavier Gonze (1), Gilles Zerah (2),
Karsten Wedel Jacobsen (3), Konrad Hinsen (4)
(1) Universit\'e Catholique de Louvain
Unit\'e PCPM, 1, Place Croix du Sud, B-1348 Louvain-la-Neuve, Belgium ;
gonze@pcpm.ucl.ac.be
(2) Commissariat \`a l'Energie Atomique
Centre d'Etudes de Bruy\`eres-le-Ch\^atel, 12 91680 , Bruy\`eres-le-Ch\^atel, France ;
zerah@bruyeres.cea.fr
(3) Technical University of Denmark
CAMP, Dept. of Physics, Building 307, DK-2800 Kongens Lyngby, Denmark ;
kwj@fysik.dtu.dk
(4) Centre de Biophysique Moleculaire (CNRS)
Rue Charles Sadron, 45071 Orleans Cedex 2, France ;
hinsen@cnrs-orleans.fr
It is now commonplace to say that software plays a very
important role in material modeling at the atomic scale.
At the same time the complexity of the methods one has to master,
in many types of simulations, has grown to a level
such that it is quite difficult for an individual or even a small group
to start such a software project from scratch.
Therefore, it appeared to us necessary to enquire
about collaborative schemes that would be at the
same time simple and efficient,
while protecting the efforts of each individual.
The advent of rapid means of exchange of software, has helped the spread
of so called ``free software'' or ``open source'' software,
generally distributed under the GNU licensing scheme [1].
It is extremely effective in the computer science
community (e.g. the Linux kernel development),
and bioinformatics [2],
and seemed to offer an interesting solution.
This scheme is still not very common in the
atomic-scale simulation community, although
some teams have recently started such
atomic-scale ``free software'' projects:
references [3-18] are links to softwares available under a
``free software'' license,
or distributed without restriction on their usage (this list of
softwares is not exhaustive).
On June 21-22, 2001, two of us organized a small CECAM discussion meeting
on this theme. During this small
meeting, we had very lively discussions, summarized
in the corresponding CECAM report. Beyond the nominal theme
of the meeting, many discussions evolved around recent
developments in computer sciences, that have not (or little)
been used by the atomic-scale simulation community.
One year later, on June 19-21, 2002, we organized
a bigger CECAM meeting,
as lively as the first one. Because of the larger
number of participants, it seems that a critical
mass was reached, large enough to launch
the ``free software project
for atomic-scale simulations'', abbreviated FSAtom.
In the present report, we will first describe
briefly the notion of ``free software'',
then, discuss in length the possibilities of concerted
code development, and finally present the FSAtom.
A. ``Free software''
We will follow the nomenclature of the
Free software foundation (http://www.fsf.org).
In the name ``free software'', the word
``free'' stands for freedom, not price.
A ``free software'' is best defined by
the following four basic freedoms received
by the user :
- the possibility to run the program, for any purpose ;
- the possibility to study how the program works,
and adapt it to the needs (access to the source
code is a precondition for this) ;
- the possibility to redistribute copies
- the possibility to improve the program, and release
improvement to the public, so that the whole
community benefits (access to the source is also
a precondition for this).
These four freedoms might be granted by the copyright holder
to the user by different means.
Some developers do not
care about copyright, and release their source
code without protection (the code is in ``public domain'').
In this case, the freedoms are themselves not protected :
everybody can modify the code, and then copyright it.
As an alternative approch, the developer can copyright
his code, but distribute it under different licensing
schemes. Licenses that do not give any of these four freedoms
can be referred to as ``proprietary'' . There are
many intermediate licensing schemes between ``proprietary'' software
and ``free'' software, a discussion of which would
go beyond the aim of the present report.
Licenses also differ in the way the freedoms that they grant
are protected.
The so-called ``GNU General Public
License'' (GPL) has been central to the discussions
of the above-mentioned workshops.
It is chosen by more than half of all free softwares, including
such important contributions as the GNU system
and the Linux kernel. In the GPL,
the four freedoms are protected:
derivatives of GPL software have to be licensed
under the GPL again, if they are being published.
There is no requirement to publish modifications,
but if they are being released to others, they must
adhere to the GPL. This vaccinating effect against
proprietarisation by third parties is often
referred to as copyleft.
This license is a legal text, available at
http://www.gnu.org/copyleft/gpl.txt .
On the GNU web site, one can find more information
about the license : how to use it in your program,
detailed discussion of its implication,
what can be done in case of violation of the license ...
B. Concerted source development
Is it possible to take advantage of the
free software concept to make a concerted effort of development
across different groups ?
Let us examine the present situation.
In the field of simulations at the atomic
scale, many different codes coexist :
- some of them are commercialised ;
- some of them are not available for sharing, except through
collaboration;
- some of them are shared and can be downloaded from the Web
with little constraints from the authors
On one hand, it is important that different codes are available
so that cross-comparison of final results
can occur, on the basis of completely independent implementations,
This concept can be called "biodiversity of codes". The relationship
between developpers (or developper team) is based on a (friendly)
rivalry. It is the current situation.
It would be easy to stay in this working mode.
However, we have to ask ourselves whether progress could
be faster if more collaborative initiatives were initiated.
Indeed :
- the number of codes implementing exactly the same concepts might be
extremely large (e.g. in the field of electronic structure calculation
based on plane waves - referred as PW codes in what follows -,
there are more than a dozen of similar implementations),
with a considerable loss of human time;
- accurate comparison of code results is not done on a systematic basis,
or not done at all, because a protocol for doing this does not exist
(one important piece of such a protocol being usually common data file
formats);
- wouldn't it be more fruitful to have a few software projects, open to
the community thanks to the GNU General Public License, to which
anybody could contribute ?
Although the free software concept is not a prerequisite for
collaborative projects, one can expect some barriers to be lowered
because of the freedoms it grants.
In the CECAM discussions, it was also felt that some software projects
in atomic and molecular simulations becomes so big, and the
associated development so slow, that it is essential to
benefit from modern software engineering concepts, like:
- libraries for handling files in view
of sharing and comparison of routines and codes;
- reusability of sources;
- self-documentation of codes;
- combination of extension and compute-intensive
languages (e.g. Python+C);
- high-level graphics libraries;
- installation and maintenance tools (autoconf, automake, CVS);
- self-testing of code.
These concepts are often discussed in the magazine
"Computers in Science and Engineering", that
has a large diffusion.
Actually, many new programming tools/languages are developed all the
time and it has become a real challenge for computational physicists
to keep up with and benefit from the new developments in
computer science. Establishing an
organization for exchange of information among physicists about new
tools/languages could therefore be of great help.
Here is a list of possible topics :
- parallelism (MPI, OpenMP, ...)
- exchange of data (NetCDF, HDF, XML)
- graphics high-level libraries (VTK),
- techniques for optimisation of codes
- use of standard libraries (BLAS , LAPACK),
- extension languages (Python, Scheme, Tkl for user interface),
- installation tools (autoconf, automake)
- maintenance tools (CVS, bug tracking)
- good coding practice (especially for big projects),
- tools for documentation (Robodoc, Src2tex, TexInfo, Docbook)
The definition of common standards is an elementary step as well.
One can take the example of the development of Linux OS.
In the Unix family of operating systems,
the concept of "file" is central : it is the common data set that
the different pieces of software treat. This fact was
essential for splitting the Linux project into thousands of small
subprojects.
In our field, the numerical treatment
of arrays, or structured arrays is essential. Standard formats
for binary files containing such structured
arrays, with associated library of routines, exist : netCDF and HDF.
The efficiency of routines for accessing these structures is high enough
for archival and exchange use, while it is more questionable on
temporary files. For text files, one might use the XML standard.
One goal in our community might be to define conventions for files.
Such progress can be made independently of the licensing schemes
of the different codes.
The possibility of sharing pieces of software is a further step
in the concerted development of codes. It might appear even
without concertation between different groups, in the framework
of the GNU General Public License.
At the outcome of the above-mentioned
June 2002 CECAM workshop, where such ideas were discussed
at length, it was decided to start the FSAtom.
We reproduce below the "founding" text of the FSAtom,
available on the Web site, http://www.fsatom.org .
Other information are available on this Web site.
C. The FSAtom project
The Free Software Project for Atomic-scale Computation has the aim
to spread the use of the ``Free Software'' concept in the community
of Atomic-scale Computation software developers,
to improve the awareness of modern software engineering concepts,
and to constitute the natural place for interactions between
different groups of developers in this field.
Means of action
The FSAtom project should reach this aim by taking the following actions :
* maintain a Web site (hosted by CECAM) with mailing lists
and with links to the relevant software projects
(also to proprietary software, for information) ;
* through workgroups, organize the collaboration between developers :
file exchange, code testing, definition of objects,
exchange of development tools, exchange of expertise ... ;
* organize workshops and tutorials on related subjects,
and on modern software engineering concepts ;
* maintain a contact with the Free Software foundation,
and spread relevant information from it or about it;
* maintain a contact with relevant funding agencies or institutions,
and ease (or foster) the writing of relevant proposals.
Organisation
During the CECAM workshop
"Open Source Software for Microscopic Calculation", Lyon, 19-21 June 2002,
a managing committee has been set up.
For the time being, it is made of nine members:
- D. Ceperley (U. Illinois at Urbana, Urbana-Champaign, USA)
- X. Gonze (U. Catholique de Louvain, Louvain-la-Neuve, Belgium)
- K. Hinsen (Centre de Biophysique Moléculaire CNRS, Orléans, France)
- K. W. Jacobsen (Tech. Univ. of Denmark, Lyngby, Denmark)
- L. Kale (U. Illinois at Urbana, Urbana-Champaign, USA)
- M. Marques (Uni. Basque Country, San Sebastián, Spain)
- G. Martyna (IBM, USA)
- D. Van Der Spoel(Uppsala U., Uppsala, Sweden)
- G. Zerah (Commissariat Energie Atomique, Bruyeres, France)
The committee has elected X. Gonze as president,
and has asked CECAM to host the Web page of the project.
M. Mareschal, the director of CECAM has accepted the demand,
and has encouraged this project.
D. Conclusions
Whether these concepts will have a big impact on our community
will be answered by the future. At present, everybody
is welcome to register in the FSAtom mailing lists
(you can find them on the fsatom Web site http://www.fsatom.org).
People who deliver their software using a ``free software'' license
are invited to
send the reference URL, and a brief description of the code to
marques@nautilus.fis.uc.pt or to the Webmaster of CECAM, see
http://www.cecam.org .
Also, developers outside a Free Software project are welcome
to take part to the work group discussions.
Acknowledgments
We thank CECAM for the financial support of the two workshops,
as well as for hosting the FSAtom web page.
[1] The GNU organisation, http://www.gnu.org
[2] Report about Open Source softwares in bioinformatics,
http://www-smi.stanford.edu/pubs/SMI\_Reports/SMI-2001-0902.pdf
[3] ABINIT, DFT code, http://www.abinit.org
[4] MMTK, Molecular Modelling ToolKit,
http://starship.python.net/crew/hinsen/MMTK
[5] CAMPOS: density functional code ("dacapo"), and molecular
dynamics/quasicontinuum
code ("asap"), http://www.fysik.dtu.dk/campos
[6] Different softwares can be accessed from
http://www.ibs.fr/ext/labos/LDM/welcome\_en.htm
[7] Octopus, TD-DFT, http://www.tddft.org
[8] CP2K, Car-Parrinello 2000, http://cp2k.berlios.de
[9] PWSCF and PHONON, DFT codes, http://www.pwscf.org
[10] Gerhard Theurich's C++ DFT code, http://www.mrl.ucsb.edu/~theurich/Spinor
[11] Mondriaan, http://www.math.uu.nl/people/bisseling/Mondriaan/mondriaan.html
[12] NAMD, molecular dynamics, http://charm.cs.uiuc.edu
[13] GROMACS, molecular dynamics, http://www.gromacs.org
[14] PyMOL, molecular visualisation, http://pymol.sourceforge.net
[15] Digital materials, http://www.tc.cornell.edu/Research/Multiscale
[16] PWPAW, DFT code, http://www.wfu.edu/~natalie/papers/pwpaw/man.html
[17] CPW2000 pseudopotential code, http://bohr.inesc.pt/~jlm/pseudo.html
[18] FPMD, http://www.cineca.it/~acv0/CP/carpar.html
----------------------------------------------------------------
Part 2. Program of the workshop.
--------------------------------
Wednesday June 19
-----------------
9:00 Xavier Gonze : Welcome
9:05 Gilles Zerah : Open source software for microscopic simulations 2001
9:30 Georg Greve:
The Free Software Foundation
10:20 Coffee
10:50 Ari P. Seitsonen:
CP2K: flexible framework for atomistic simulations
11:20 Discussion I: Suggestions for discussion topics
12:00 Lunch
14:00 Xavier Gonze:
The ABINIT software project
14:30 Paolo Giannozzi:
The PWSCF package
15:00 Karsten W. Jacobsen:
The CAMP Open Software project
15:30 Coffee
16:00 Miguel Marques:
Octopus: a first-principles tool for electron-ion dynamics
16:30 Discussion II
Thursday June 20
----------------
9:00 Paul F. Dubois:
Key techniques for success in open-source science
9:50 Konrad Hinsen:
The Molecular Modelling Toolkit
10:20 Coffee
10:50 David van der Spoel:
GROMACS
11:20 Discussion III
12:00 Lunch
14:00 Stefan Goedecker:
A parallel FFT and a parallel interatomic potential for silicon
14:30 Jens Jørgen Mortensen:
Development of Atomic Simulation Tools using Python and C++
15:00 Eric Sonnendrucker:
Using Python for intense particle beams simulations
15:30 Coffee
16:00 Mark Tuckerman and Glenn Martyna:
PINY_MD
16:30 Discussion IV
Friday June 21
--------------
9:00 Graeme Henkelman:
Distributed applications for long time scale simulations of solid systems
9:30 Laxmikant Kale:
Charm++, NAMD, LeanMD and Parallel Frameworks
10:30 Coffee
11:00 Frans Slothouber:
Automating Software Documentation with ROBODoc
11:30 Rob Bisseling:
Mondriaan, partitioning software for sparse matrix computations
12:00 Lunch
14:00 Discussions
----------------------------------------------------------------------
Part 3. Complementary minutes of the Workshop
---------------------------------------------
Discussion I
============
CVS alternatives:
-----------------
- perforce.com
proprietary, but free licence for OpenSource projects
Paul Dubois: better branching model than CVS
- aegis (at SourceForge)
free software
Georg Greve: has been used successfully for big projects
- bitkeeper
proprietary
- subversion
free software, "pre-alpha"
Make alternatives:
------------------
- scons.org (written in Python)
- cons (written in Perl)
- jam
- cook (find via brave-gnu-world.org)
- Python's distutils
Parallelization:
----------------
- Charm++
parallelization library
- Zoltan (from Sandia)
load balancing
- P++ (parallel version of A++ for C++)
- PETSCI (from Argonne)
partial differential equations and linear algebra
- Bulk Synchronous Parallel (BSP) model
www.bsp-worldwide.org
Konrad Hinsen: simpler than message passing
Python:
-------
- almost C speed for array operations
- often good enough, no need for optimization
- isolated time-critical sections can be moved to C
with relatively little effort
- steering by Python is addictive: you never go back
- automatic interface generation: SWIG (swig.org) for C/C++,
PyFort and f2py for Fortran
- Problems with interfacing to legacy code:
- memory management conflicts
- Interfacing with C++: Boost (boost.org)
Visualization:
--------------
- VTK (C++ visualization library with Python interface)
Karsten Jacobsen: powerful, not perfectly stable, installation difficult
- VPython (Visualization library for Python)
Paul Dubois: very easy to use
- OpenDX (formerly IBM Data Explorer)
free software, www.opendx.org
- VMD (from UIUC)
- RasMol
- CDAT (at SourceForge)
climate modelling package, but a lot of it is more general,
including visualization of data in netCDF files
- POVRay (Raytracing software)
GUI:
----
- wxWindows (C++) / wxPython (Python interface)
nice, but difficult to install
- PMW (Python MegaWidgets)
Citing software:
----------------
- citing Web sites is risky: they tend to disappear
- better: publish a paper on the code and ask users to cite it
- a permanent archive would be useful
Discussion II
=============
Software patents:
-----------------
Georg Greve: Software patents are against the spirit of patent law,
which is to protect individual inventors. The patenting procedure is
expensive, only big companies can afford them. Software evolutions
happens in many small steps, patenting one step can block progress.
Free software is concerned as well: Patent holders can attack any
author or distributor for patent violations, and ruin them just
via the legal costs, even if their claim does not hold up.
Licences:
---------
Georg Greve: "Vaccination" by GPL is often an advantage, but it's
the author who decides. LGPL has less vaccination then GPL.
Relicensing: A new version of some code can use a more restrictive
licence than previous versions, but the old versions remain under
the old licence.
New technologies:
-----------------
Paul Dubois: Wait at least a year before adopting some new
technology, it may be shortlived.
Discussion III
==============
Data exchange, common file formats:
-----------------------------------
XML: David van der Spoel gives an introduction.
Paul Dubois presents conventions for data sharing used in the climate
modelling community: Metadata describes actual data files that can be
in different formats and in different locations. Different file
formats are used, but a Python library provides uniform access to the
data. More information at www-pcmdi.llnl.gov
Testing:
--------
Each community should have a set of standard test cases with
reference results.
Discussion IV
=============
Role of CECAM: Michel Mareschal explains what is possible: tutorials,
short meetings, communication support (Web site, mailing list)
Role of FSF: Georg Greve says that FSF is interested in supporting
anyone developping free software, including of course scientists.
EU: Michel Mareschal recommends the "large infrastructure" section
of the 6th framework.
To do:
------
- Mailinglist
- Web site
- Steering committee
- Standards:
- Interfaces
- Files
- Testing accuracy
- Tutorial on tools
A steering committee was chosen consisting of:
Xavier Gonze (chairman)
David Ceperley
Konrad Hinsen
Karsten Jacobsen
Laxmikant Kale
Miguel Marques
Glen Martyna
David van der Spoel
Gilles Zerah
We will try to reserve the domain www.fsatom.org and put up a
Web site under the title "Free software project for atomic scale
simulation"
Specific topic workgroups will be coordinated by:
Testing (DFT) Gilles Zerah
Testing (MD) David van der Spoel
Pseupotentials Karsten Jacobsen
Files Mark Tuckerman
Interfaces/Middleware Konrad Hinsen
Organization of events:
Tutorial Xavier Gonze
Workshop "Component architecture for atomic-scale simulations"
Glenn Martyna, Jakob Schiotz
--------------------------------------------------------------------------
Part 4. List of participants.
-----------------------------
Rob Bisseling (Utrecht U., the Netherlands) Rob.Bisseling@math.uu.nl
Alberto Castro (U. del Pais Vasco, San Sebastian, Spain) carlos@www.demat.ist.tl.pt
David Ceperley (U. of Illinois Urbana-Champaign, USA) kale@uiuc.edu
Paul Dubois (Computing in sciences and engineering, USA) paul@pfdubois.com
Paolo Giannozzi (U. Pisa, Italy) giannozz@nest.sns.it
Stefan Goedecker (CEA-Grenoble, France) sgoedecker@cea.fr
Xavier Gonze (U.C.L., Louvain-la-Neuve, Belgium) gonze@pcpm.ucl.ac.be
George Greve (the FSF Europe, Hambourg, Germany) greve@gnu.org
Graeme Henkleman (U. Washington) graeme@u.washington.edu
Konrad Hinsen (CNRS-Orleans, France) hinsen@cnrs-orleans.fr
Jorg Hutter (U. Zurich, Switzerland) hutter@zi.unizh.ch
Karsten Jakobsen (D.T.U., Lyngby, Denmark) kwj@fysik.dtu.dk
Laxmikant Kale (U. of Illinois Urbana-Champaign, USA) kale@cs.uiuc.edu
Laurent Maron (U. Toulouse, France) laurent.maron@irsmac.ups-tlse.fr
Miguel Marques (U. del Pais Vasco, San Sebastian, Spain) marques@teor.fis.uc.pt
Glenn Martyna (IBM, USA) martyna@us.ibm.com
Jorgen Mortensen (D.T.U. Lyngby, Denmark) jensj@fysik.dtu.dk
Gian-Marco Rignanese (U.C.L. Louvain-la-Neuve, Belgium) rignanese@pcpm.ucl.ac.be
Jakob Schiotz (D.T.U., Lyngby, Denmark) schiotz@fysik.dtu.dk
Ari Seitsonen (C.S.C.S., Manno, Switzerland) Ari.P.Seitsonen@iki.fi
Frans Slothouber (Robodoc project, the Netherlands) rfsber@xs4all.nl
Erich Sonnedrucker (Strasbourg, France) sonnen@math.u-strasbg.fr
Mark Tuckermann (NY U., USA) mark.tuckerman@nyu.edu
David Van der Spoel (Uppsala U., Sweden) spoel@xray.bmc.uu.se
Gilles Zerah (CEA-Bruyères, France) gilles.zerah@cea.fr
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