Kappa

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Name Kappa
Description throughput cluster resource of 26 TFLOPS
Resource type compute
Centre NSC
Is active no
Start date April 2010
End date   June 2013


Available software

Software Field License Description
ANSYS Computational fluid dynamics Requires license large modeling suite
ARC client Grid computing
Swestore
Free tool for accessing the Grid resources
BLAST Bioinformatics Free package for aligning nucleotide or amino acid sequences
CPMD Computational materials science
Computational chemistry
Free plane-wave DFT
CS-Rosetta Bioinformatics Free de novo protein structure generation
ClustalW Bioinformatics Free popular multiple sequence aligner
Comsol Computational materials science
Computational fluid dynamics
Site license Commercial Mulitphysics Similation software
Dalton Computational chemistry powerful molecular electronic structure program.
EMTO Computational materials science Free Exact Muffin-Tin Orbitals method, an electronic structure code based on the Green's function technique
EMTOx Computational materials science Free Exact Muffin-Tin Orbitals method (x), an electronic structure code based on the Green's function technique
Edge Computational fluid dynamics unstructured CFD solver
Elk Computational materials science
Computational chemistry
Free all-electron full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features
Exciting-code Computational materials science
Computational chemistry
Free full-potential all-electron density-functional-theory (DFT) package based on the linearized augmented plane-wave (LAPW) method
Fluent Computational fluid dynamics Requires license commercial computational fluid dynamics package
GROMACS Molecular dynamics
Computational chemistry
Bioinformatics
Free versatile package for molecular dynamics
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
Greens Computational materials science Free electronic structure codes based on the KKRASA Green's function technique
HMMER Bioinformatics Free package for working with profile hidden Markov models (HMM)
Inspector System tool Site license memory error and thread checker
Intel MPI System tool Site license MPI library
Intel compiler suite System tool Site license compilers for C, C++ and Fortran
Lammps
MKL System tool Site license efficient mathematics library
MOLDEN Computational materials science
Computational chemistry
Free display ab initio molecular densities
MVAPICH2 System tool Free MPI library
Mafft Bioinformatics Free multiple sequence alignment program
Mathematica Scientific computing Site license computational software for technical computing
Matlab Visualisation
Programming language
Site license programming language with extensive plotting and graphics functionalities
Muscle Bioinformatics Free fast, high-quality multiple sequence alignment
NMRPipe Bioinformatics Free NMR spectroscopy data analysis suite
Octave Scientific computing
Visualisation
Free numerical computation and visualisation language
Open MPI System tool Free open source MPI library
P4VASP Computational materials science
Computational chemistry
Free visualization suite for VASP
PGI System tool Site license compiler suite
POV-Ray Visualisation Free render high-quality images of three dimensional objects
Paraview
R Scientific computing
Visualisation
Programming language
Free statistical computing and visualisation language.
Rosetta Bioinformatics Site license protein structure prediction suite
Ruby Programming language Free dynamic, reflective, general-purpose object-oriented programming language
SAM Bioinformatics Free hidden Markov model analysis of biological sequences
SIESTA Computational materials science
Computational chemistry
Requires license density-functional theory code for very large systems
SWIG Free wrap fast libraries for use in high level languages
Schrodinger
Totalview System tool Site license source code defect analysis tool
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
… further results

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