Triolith

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Name Triolith
Description Capability cluster with 338 TFLOPS peak and 1:2 Infiniband fat-tree
Resource type compute
Centre NSC
Is active yes
Start date July 2012
End date   July 2016

Available software

Software Field License Description
ANSYS Computational fluid dynamics Requires license large modeling suite
ARCclient
Amber Computational chemistry
Molecular dynamics
Requires license molecular dynamics
BLAST Bioinformatics Free package for aligning nucleotide or amino acid sequences
CP2K Computational materials science
Computational chemistry
Free atomistic and molecular simulations code
CPMD Computational materials science
Computational chemistry
Free plane-wave DFT
Ccp4 Structural biology
Visualisation
Free determining macromolecular structures by X-ray crystallography
Cdo
Cif2cell
ClustalW Bioinformatics Free popular multiple sequence aligner
Cmake
Code saturne
Comsol Computational materials science
Computational fluid dynamics
Site license Commercial Mulitphysics Similation software
Coot Structural biology
Visualisation
Free software for macromolecular model building, model completion and validation, particularly suitable for protein modelling using X-ray data
Dl poly
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
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
FASTA Bioinformatics Free package for aligning nucleotide or amino acid sequences
Ferret
Fluent Computational fluid dynamics Requires license commercial computational fluid dynamics package
GNU compiler collection System tool Free compiler collection for a number of languages including C, C++ and Fortran
GROMACS Molecular dynamics
Computational chemistry
Bioinformatics
Free versatile package for molecular dynamics
Gamess-us
Gaussian Computational chemistry Site license widely used quantum chemistry software
Gaussview
Gnuplot Visualisation Free portable command-line driven graphing utility
Grace Visualisation Free WYSIWYG tool to make two-dimensional plots of scientific data
Graphviz
Grib api
Gribex
HMMER Bioinformatics Free package for working with profile hidden Markov models (HMM)
Hdf5
Hkl2map Structural biology Free is a graphical user-interface for macromolecular phasing
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
Mathematica Scientific computing Site license computational software for technical computing
Matlab Visualisation
Programming language
Site license programming language with extensive plotting and graphics functionalities
NCO Climate research Free data analysis
NMRPipe Bioinformatics Free NMR spectroscopy data analysis suite
Namd
Ncl
Ncview
Netcdf
Nwchem
… further results

More information about available software on Triolith will be published soon.

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