Akka

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Name Akka
Description capability cluster resource of 54 TFLOPS with infiniband interconnect
Resource type compute
Centre HPC2N
Is active yes
Start date August 2008
End date  

Available software

Software Field License Description
ABINIT Computational materials science
Computational chemistry
Free density-functional theory code
ARC client Grid computing
Swestore
Free tool for accessing the Grid resources
ASE Computational materials science Free framework for setting up and analyzing atomistic simulations
Amber Computational chemistry
Molecular dynamics
Requires license molecular dynamics
CP2K Computational materials science
Computational chemistry
Free atomistic and molecular simulations code
Charmm Computational chemistry Requires license atomistic and molecular simulations code
Dacapo Computational materials science
Computational chemistry
Free plane-wave DFT
Desmond Molecular dynamics
Computational chemistry
Free molecular dynamics package
ESPResSo Computational materials science
Computational chemistry
Free molecular dynamics of soft matter systems
Edge Computational fluid dynamics unstructured CFD solver
GAMESS Computational materials science
Computational chemistry
Free ab initio quantum chemistry
GPAW Computational materials science
Computational chemistry
Free real-space DFT
GROMACS Molecular dynamics
Computational chemistry
Bioinformatics
Free versatile package for molecular dynamics
Gamess-UK
Gaussian Computational chemistry Site license widely used quantum chemistry software
Gnuplot Visualisation Free portable command-line driven graphing utility
Grace Visualisation Free WYSIWYG tool to make two-dimensional plots of scientific data
HMMER Bioinformatics Free package for working with profile hidden Markov models (HMM)
Intel MPI System tool Site license MPI library
Intel compiler suite System tool Site license compilers for C, C++ and Fortran
Jaguar Computational chemistry Requires license ab initio quantum mechanics
MKL System tool Site license efficient mathematics library
MOLDEN Computational materials science
Computational chemistry
Free display ab initio molecular densities
MPQC Computational chemistry Free ab initio quantum chemistry
Matlab Visualisation
Programming language
Site license programming language with extensive plotting and graphics functionalities
NumPy Scientific computing Free the fundamental package needed for scientific computing with Python
Octave Scientific computing
Visualisation
Free numerical computation and visualisation language
Open MPI System tool Free open source MPI library
OpenFOAM Computational fluid dynamics Free free, open source CFD software package by OpenCFD Ltd
PGI System tool Site license compiler suite
PathScale System tool Site license compiler suite
Quantum Espresso Computational materials science
Computational chemistry
Free DFT based electronic structure modeling codes
R Scientific computing
Visualisation
Programming language
Free statistical computing and visualisation language.
SIESTA Computational materials science
Computational chemistry
Requires license density-functional theory code for very large systems
Trace analyzer and collector System tool Site license MPI job analyser tool
VASP Computational materials science
Computational chemistry
Requires license electronic structure calculation
VMD Molecular dynamics
Bioinformatics
Visualisation
Free visualise and analyse large biomolecular systems
VTune Amplifier System tool Site license threading and performance optimization tool
WRF

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