Trouvez ici des informations sur les logiciels installés sur Romeo2 :
Compilateur Intel C / C++, Compilateur Fortran, IMKL, Amber 9, Molcas 5.4, CPMD 3.11.1, Fluent, Gaussian, Gromacs, Molden, Molpro, PETSC, GSL
Compilateur Intel C / C++
La version 10.1.008 est installée. Il suffit de sourcer l'environnement pour l'utiliser sur le noeud de login :
source /opt/intel/iccvars.sh
Compilateur Fortran
La version 10.1.008 est installée. Il suffit de sourcer l'environnement pour l'utiliser sur le noeud de login :
source /opt/intel/iforthvars.sh
IMKL http://www.intel.com/cd/software/products/asmo-na/eng/307757.htm
Intel Math Kernel Library, la version cluster 9.1.023 est intallée dans /opt/intel/cmkl/
Abaqus 6.7.1 http://www.abaqus.com
ABAQUS, Inc. the world’s leader in advanced Finite Element Analysis, provides complete and powerful solutions for routine and sophisticated linear and nonlinear engineering problems. Please consult user's guide for submitting jobs, created by Boussad Abbes (ESIEC)
Amber 9 http://amber.scripps.edu/
Amber est un ensemble de programmes destinés à la simulation moléculaire (minimisation, dynamique moléculaire) de biomolécules principalement, par mécanique moléculaire (MM). Des possibilités de simulation par la méthode hybride QM/MM existent aussi.
Amber propose un certain nombre de champs de force. La version 7 est installee sur romeo2 (source + binaire).
Informations supplémentaires ROMEO II (performances, scripts, ...)
Molcas 6
Bientôt !
CPMD 3.11.1
description à venir
Fluent
description à venir
Gaussian http://www.gaussian.com/
Gaussian est un ensemble de programmes pour le calcul de structures électroniques (calculs de Chimie Quantique).
Parmi les possibilités importantes on trouve:
Gromacs
description à venir
Molden http://www.cmbi.ru.nl/molden/molden.html
Molden est un programme graphique PREPARANT et EXPLOITANT des calculs de Chimie quantique (typiquement: Gaussian).
Parmi les possibilités importantes on trouve:
Molpro
description à venir
PETSC http://www-unix.mcs.anl.gov/petsc/petsc-as/
PETSc, pronounced PET-see (the S is silent), is a suite of data structures and routines for the scalable (parallel) solution of scientific applications modeled by partial differential equations. It employs the MPI standard for all message-passing communication.
GSL http://www.gnu.org/software/gsl/
The GNU Scientific Library (GSL) is a numerical library for C and C++ programmers. It is free software under the GNU General Public License. The library provides a wide range of mathematical routines such as random number generators, special functions and least-squares fitting. There are over 1000 functions in total with an extensive test suite. The current version is GSL-1.9. It was released on 21 February 2007. This is a stable release.
The complete range of subject areas covered by the library includes,
Complex Numbers | Roots of Polynomials | Special Functions |
Vectors and Matrices | Permutations | Sorting |
BLAS Support | Linear Algebra | Eigensystems |
Fast Fourier Transforms | Quadrature | Random Numbers |
Quasi-Random Sequences | Random Distributions | Statistics |
Histograms | N-Tuples | Monte Carlo Integration |
Simulated Annealing | Differential Equations | Interpolation |
Numerical Differentiation | Chebyshev Approximation | Series Acceleration |
Discrete Hankel Transforms | Root-Finding | Minimization |
Least-Squares Fitting | Physical Constants | IEEE Floating-Point |
Discrete Wavelet Transforms |
Pour la liste des librairies consulter l'article sur les librairies et sa documentation attachée ici