Abaqus
Roar Version(s) installed:
abaqus/2021, abaqus/2022
Roar-Collab Version(s) installed:
abaqus/2022, abaqus/2024
Abaqus is a software suite for finite element analysis and computer-aided engineering.
Developer Website
ABINIT
Roar Version(s) installed:
abinit/8.0.8b
ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials.
Note: The following additional versions of this software are located in the supplemental software stack at “/gpfs/group/RISE/sw7”. Access to some items in this stack is limited due to licensing restrictions; contact the i-ASK helpdesk for access.
Developer Website
ADF
Roar Version(s) installed:
adf/2019.303
ADF (Amsterdam Density Functional) is a DFT program particularly strong in understanding and predicting structure, reactivity, and spectra of molecules.
Developer Website | User Guide
AFNI
Roar Version(s) installed:
afni/20.2.11, afni/21.3.04
Roar-Collab Version(s) installed:
afni/21.3.04, afni/21.3.06
AFNI (Analysis of Functional NeuroImages) is a set of C programs for processing, analyzing, and displaying functional MRI (FMRI) data - a technique for mapping human brain activity.
Developer Website
Airia2
Roar-Collab Version(s) installed:
1.35.0
Alphafold
Roar-Collab Version(s) installed:
2.3.1
AMBER
Roar Version(s) installed:
amber/18
Roar-Collab Version(s) installed:
amber/18
Assisted Model Building with Energy Refinement (AMBER) is a software package for simulating force fields for molecular dynamics of biomolecules.
Developer Website
AMPL
Roar Version(s) installed:
ampl/20190529, ampl/20210226, ampl/20220525
Roar-Collab Version(s) installed:
ampl/20220525
The AMPL system supports the entire optimization modeling lifecycle formulation, testing, deployment, and maintenance in an integrated way promotes rapid development and reliable results.
AMS
Roar-Collab Version(s) installed:
ams/2022.101, ams/2023.103, ams/2024.101
Anaconda
Roar Version(s) installed:
anaconda3/2020.07, anaconda3/2021.05
Roar-Collab Version(s) installed:
anaconda3/2021.05
Anaconda
Developer Website
Ansys
Roar Version(s) installed:
ansys/2021R1, ansys/2021R2, ansys/2022R1
Roar-Collab Version(s) installed:
ansys/2022R1
The Ansys software suite provides engineering simulation software for structural mechanics, fluid dynamics, and electromagnetics, as well as pre- and post-processing.
Developer Website
Aspera
Roar Version(s) installed:
aspera-cli/3.9.6
Aspera is a data transport and streaming technology company that provides high speed data transfer services. Aspera belongs to the hybrid cloud business unit of IBM.
Note: This software is located in the supplemental software stack at “/gpfs/group/RISE/sw7”. Access to some items in this stack is limited due to licensing restrictions; contact the i-ASK helpdesk for access.
Developer Website
Avogadro
Roar Version(s) installed:
avogadro/1.2
Avogadro is an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible high quality rendering and a powerful plugin architecture.
Note: This software is located in the supplemental software stack at “/gpfs/group/RISE/sw7”. Access to some items in this stack is limited due to licensing restrictions; contact the i-ASK helpdesk for access.
Developer Website | User Guide
BamTools
Roar Version(s) installed:
bamtools/2.4.1, bamtools/2.5.1
Roar-Collab Version(s) installed:
bamtools/2.5.1
A fast, flexible C++ API and toolkit for reading, writing, and managing BAM files.
Developer Website
Bedtools
Roar Version(s) installed:
bedtools/2.27.1, bedtools/2.30.0
Roar-Collab Version(s) installed:
bedtools/2.30.0
A powerful toolset for genome arithmetic.
Developer Website
BLAS
Roar Version(s) installed:
3.6.0
The BLAS (Basic Linear Algebra Subprograms) are routines that provide standard building blocks for performing basic vector and matrix operations.
Developer Website
Boost
Roar Version(s) installed:
boost/1.63.0, boost/1.74.0, boost/1.77.0
Roar-Collab Version(s) installed:
boost/1.77.0
Boost provides free peer-reviewed portable C++ source libraries.
Developer Website
Bowtie 2
Roar Version(s) installed:
bowtie2/2.4.2
Roar-Collab Version(s) installed:
bowtie2/2.4.2
Bowtie 2 is an ultrafast and memory-efficient tool for aligning sequencing reads to long reference sequences. It is particularly good at aligning reads of about 50 up to 100s or 1,000s of characters, and particularly good at aligning to relatively long (e.g. mammalian) genomes. Bowtie 2 indexes the genome with an FM Index to keep its memory footprint small: for the human genome, its memory footprint is typically around 3.2 GB. Bowtie 2 supports gapped, local, and paired-end alignment modes.
Developer Website | User Guide
BWA (Burrows-Wheeler Aligner)
Roar Version(s) installed:
bwa/0.7.15
Roar-Collab Version(s) installed:
bwa/0.7.17
BWA is a software package for mapping low-divergent sequences against a large reference genome, such as the human genome.
Developer Website
Campari
Roar Version(s) installed:
campari/2.2015.05.29
Software for molecular simulations and trajectory analysis.
Developer Website
Clang
Roar Version(s) installed:
clang/3.9.1
A C language family front-end for LLVM.
Developer Website
CMake
Roar Version(s) installed:
cmake/3.18.4, cmake/3.21.4
Roar-Collab Version(s) installed:
cmake/3.21.4
CMake is a family of tools designed to build, test, and package software.
Note: The following additional versions of this software are located in the supplemental software stack at “/gpfs/group/RISE/sw7”. Access to some items in this stack is limited due to licensing restrictions; contact the i-ASK helpdesk for access.
Developer Website
COMSOL
Roar Version(s) installed:
comsol/5.4, comsol/5.6 (update 2), comsol/6.0 (update 2)
Roar-Collab Version(s) installed:
comsol/6.0 (update 2)
COMSOL Multiphysics is a general-purpose software platform, based on advanced numerical methods, for modeling and simulating physics-based problems.
Note: The following additional versions of this software are located in the supplemental software stack at “/gpfs/group/RISE/sw7”. Access to some items in this stack is limited due to licensing restrictions; contact the i-ASK helpdesk for access.
Developer Website
CP2K
Roar Version(s) installed:
CP2K 7.1
CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.
Note: This software is located in the supplemental software stack at “/gpfs/group/RISE/sw7”. Access to some items in this stack is limited due to licensing restrictions; contact the i-ASK helpdesk for access.
Developer Website | User Guide
CPLEX
Roar Version(s) installed:
cplex/12.10.0
Roar-Collab Version(s) installed:
cplex/12.10.0
The IBM ILOG CPLEX Optimization Studio consists of the CPLEX Optimizer for mathematical programming, the IBM ILOG CPLEX CP Optimizer for constraint programming, the Optimization Programming Language (OPL), and an integrated IDE.
Developer Website
cuda
Roar Version(s) installed:
cuda/10.2.89, cuda/11.1.0, cuda/11.5.0
Roar-Collab Version(s) installed:
cuda/10.1.243, cuda/11.5.0
Developer Website
DDT
Roar Version(s) installed:
ddt/22.0.2
Roar-Collab Version(s) installed:
ddt/22.0.2
Parallel debugger supporting a wide range of parallel architectures and models, including MPI, UPC, CUDA, and OpenMP
Developer Website
DL_POLY
Roar Version(s) installed:
dl_poly/4.08
DL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory by I.T. Todorov and W. Smith.
Developer Website
FastQC
Roar Version(s) installed:
fastqc/0.11.7, fastqc/0.11.9
Roar-Collab Version(s) installed:
fastqc/0.11.9
A quality control application for FastQ files.
Developer Website
FFmpeg
Roar Version(s) installed:
ffmpeg/4.1.1, ffmpeg/4.2.2
Roar-Collab Version(s) installed:
ffmpeg/4.3.2
Multimedia framework to decode, encode, transcode, mux, demux, stream, and filter video and audio.
Developer Website
FFTW
Roar Version(s) installed:
3.3.5, 3.3.10
Roar-Collab Version(s) installed:
3.3.10
FFTW is a C subroutine library for computing the discrete Fourier transform (DFT) in one or more dimensions, of arbitrary input size, and of both real and complex data.
Developer Website
FreeSurfer
Roar Version(s) installed:
freesurfer/7.1.1, freesurfer/7.2.0
Roar-Collab Version(s) installed:
freesurfer/7.2.0
An open-source software suite for processing and analyzing (human) brain MRI images.
Developer Website
fsl
Roar Version(s) installed:
fsl/5.0.10
FSL is a functional MRI of the brain (FMRIB) software library.
Developer Website
GAMS
Roar Version(s) installed:
gams/33.2, gams/36.2, gams/39.1
Roar-Collab Version(s) installed:
gams/39.1
The General Algebraic Modeling System (GAMS) is a high-level modeling system for mathematical programming and optimization.
Note: The following additional versions of this software are located in the supplemental software stack at “/gpfs/group/RISE/sw7”. Access to some items in this stack is limited due to licensing restrictions; contact the i-ASK helpdesk for access.
Developer Website
Gaussian
Gaussian is a general-purpose computational chemistry software package.
Note: The following additional versions of this software are located in the supplemental software stack at “/gpfs/group/RISE/sw7”. Access to some items in this stack is limited due to licensing restrictions; contact the i-ASK helpdesk for access.
Developer Website
GCC
Roar Version(s) installed:
gcc/8.3.1, gcc/9.3.1
Roar-Collab Version(s) installed:
gcc/8.5.0
GNU Compiler Collection (GCC)
Developer Website
Git
Roar Version(s) installed:
git/1.9.4 (RedHat SCL version)
Git is a free and open source distributed version control system designed to handle everything from small to very large projects with speed and efficiency.
Note: The following additional versions of this software are located in the supplemental software stack at “/gpfs/group/RISE/sw7”. Access to some items in this stack is limited due to licensing restrictions; contact the i-ASK helpdesk for access.
Developer Website
GROMACS
Roar Version(s) installed:
gromacs/2020.2, gromacs/2020.4, gromacs/2021.3
Roar-Collab Version(s) installed:
gromacs/2021.3
GROMACS is a versatile package to perform molecular dynamics.
Note: The following additional versions of this software are located in the supplemental software stack at “/gpfs/group/RISE/sw7”. Access to some items in this stack is limited due to licensing restrictions; contact the i-ASK helpdesk for access.
- gromacs/5.1.5-gcc-8.3.1-openmpi-3.1.6-cuda-10.2.89
- gromacs/5.1.5
- gromacs/2020.5-gcc-8.3.1-openmpi-3.1.6-cuda-10.2.89
- gromacs/2020.5
Developer Website
HDF5
Roar Version(s) installed:
hdf5/1.10.7, hdf5/1.12.0
Roar-Collab Version(s) installed:
hdf5/1.12.1
HDF5 is a unique technology suite that makes possible the management of extremely large and complex data collections.
Developer Website
HTSLib
Roar Version(s) installed:
htslib/1.10.2, htslib/1.13
Roar-Collab Version(s) installed:
htslib/1.13
An implementation of a unified C library for accessing common file formats, such as SAM, CRAM, VCF, and BCF, used for high-throughput sequencing data. It is the core library used by samtools and bcftools.
Developer Website
IDL
Roar Version(s) installed:
idl/8.8, idl/8.8.1
Roar-Collab Version(s) installed:
idl/8.8.1
IDL is the trusted scientific programming language used across disciplines to extract meaningful visualizations from complex numerical data.
Developer Website
IMPI
Roar Version(s) installed:
impi/2019.8
Roar-Collab Version(s) installed:
impi/2019.8
Intel MPI library.
Developer Website
Intel
Roar Version(s) installed:
intel/19.1.2
Intel C, C++ and Fortran compilers.
Developer Website
JAGS
Roar Version(s) installed:
jags/4.3.0
Roar-Collab Version(s) installed:
jags/4.3.0
JAGS (Just Another Gibbs Sampler) is a program for analysis of Bayesian hierarchical models using Markov Chain Monte Carlo (MCMC) simulation.
Developer Website
Julia
Roar Version(s) installed:
julia/1.3.1, julia/1.5.3, julia/1.6.2
Roar-Collab Version(s) installed:
julia/1.6.2
Julia is a high-level, high-performance dynamic programming language for numerical computing.
Developer Website
KIM-API
Roar Version(s) installed:
kim-api/2.1.3
The KIM API is an Application Programming Interface for atomistic simulations.
Developer Website
LAMMPS
Roar Version(s) installed:
lammps/20190807, lammps/20200721
LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.
Note: The following additional versions of this software are located in the supplemental software stack at “/gpfs/group/RISE/sw7”. Access to some items in this stack is limited due to licensing restrictions; contact the i-ASK helpdesk for access.
Developer Website
LAPACK
Roar Version(s) installed:
lapack/3.6.0
LAPACK is written in Fortran 90 and provides routines for solving systems of simultaneous linear equations, least-squares solutions of linear systems of equations, eigenvalue problems, and singular value problems.
Note: The following additional versions of this software are located in the supplemental software stack at “/gpfs/group/RISE/sw7”. Access to some items in this stack is limited due to licensing restrictions; contact the i-ASK helpdesk for access.
Developer Website
Lmod
Roar Version(s) installed:
lmod/8.2.7
Lmod is a Lua based module system that easily handles the MODULEPATH Hierarchical problem. Environment Modules provide a convenient way to dynamically change the users’ environment through modulefiles.
Developer Website
LS-DYNA
Roar Version(s) installed:
lsdyna/R9.0.1
LS-DYNA is a general-purpose finite element program capable of simulating complex real world problems.
Developer Website
LS-PrePost
Roar Version(s) installed:
lsprepost/4.3, lsprepost/4.8.21
Roar-Collab Version(s) installed:
lsprepost/4.8.21
LS-PrePost is a pre- and post-processor for LS-DYNA.
Developer Website
MAFFT
Roar Version(s) installed:
mafft/7.453, mafft/7.481
Roar-Collab Version(s) installed:
mafft/7.481
Multiple alignment program for amino acid or nucleotide sequences
Developer Website
Mathematica
Roar Version(s) installed:
mathematica/12.3.0, mathematica/12.3.1, mathematica/13.0.1
Roar-Collab Version(s) installed:
mathematica/13.0.1
Mathematica is a fully integrated software environment for technical and scientific computing.
Developer Website
MATLAB
Roar Version(s) installed:
matlab/R2021a, matlab/R2021b, matlab/R2022a
Roar-Collab Version(s) installed:
matlab/R2022a
MATLAB (r) is a high-level language and interactive environment for numerical computation, visualization, and programming.
Note: The following additional versions of this software are located in the supplemental software stack at “/gpfs/group/RISE/sw7”. Access to some items in this stack is limited due to licensing restrictions; contact the i-ASK helpdesk for access.
Developer Website
METIS
Roar Version(s) installed:
metis/5.1.0
Roar-Collab Version(s) installed:
metis/5.1.0
METIS is a set of serial programs for partitioning graphs, partitioning finite element meshes, and producing fill reducing orderings for sparse matrices.
Developer Website
MKL
Roar Version(s) installed:
mkl/2020.3
Roar-Collab Version(s) installed:
mkl/2021.4.0
Intel® Math Kernel Library (Intel® MKL) optimizes code with minimal effort for future generations of Intel® processors.
Developer Website
MPICH
Roar Version(s) installed:
mpich/3.2, mpich/3.4.2
Roar-Collab Version(s) installed:
mpich/3.4.2
MPICH is a high performance and widely portable implementation of the Message Passing Interface (MPI) standard.
Note: The following additional versions of this software are located in the supplemental software stack at “/gpfs/group/RISE/sw7”. Access to some items in this stack is limited due to licensing restrictions; contact the i-ASK helpdesk for access.
Developer Website
NCBI-RMBLASTN
Roar Version(s) installed:
ncbi-rmblastn/2.9.0, ncbi-rmblastn/2.11.0
Roar-Collab Version(s) installed:
ncbi-rmblastn/2.11.0
The BLAST+ package offers three categories of applications: 1 - search tools, 2 - BLAST database tools, and 3 - sequence filtering tools.
Developer Website
NetCDF
Roar Version(s) installed:
netcdf/4.4.1, netcdf/4.7.4, netcdf/4.8.1
Roar-Collab Version(s) installed:
netcdf/4.8.1
NetCDF is a set of software libraries and self-describing, machine-independent data formats that support the creation, access, and sharing of array-oriented scientific data.
Developer Website
NetCDF-CXX
Roar Version(s) installed:
netcdf-cxx/4.2
Roar-Collab Version(s) installed:
netcdf-cxx/4.2
NetCDF-CXX is the cxx specific version of a set of software libraries and self-describing, machine-independent data formats that support the creation, access, and sharing of array-oriented scientific data.
Developer Website
NetCDF-Fortran
Roar Version(s) installed:
netcdf-fortran/4.4.4, netcdf-fortran/4.5.3
Roar-Collab Version(s) installed:
netcdf-fortran/4.5.3
NetCDF-Fortran is the fortran specific version of a set of software libraries and self-describing, machine-independent data formats that support the creation, access, and sharing of array-oriented scientific data.
Developer Website
NVHPC
Roar Version(s) installed:
nvhpc/20.9, nvhpc/21.9
Roar-Collab Version(s) installed:
nvhpc/21.9
Developer Website
Openfoam
Roar Version(s) installed:
openfoam/v2012-gcc-8.3.1
OpenFOAM is the free, open source CFD software developed primarily by OpenCFD Ltd since 2004. OpenFOAM has an extensive range of features to solve anything from complex fluid flows involving chemical reactions, turbulence and heat transfer, to acoustics, solid mechanics and electromagnetics.
Developer Website
OpenJDK
Roar Version(s) installed:
openjdk/11.0.16
Open Java Development Kit.
Developer Website
OpenMPI
Roar Version(s) installed:
openmpi/3.1.6, openmpi/4.1.1
Roar-Collab Version(s) installed:
openmpi/4.1.1
A powerful implementation of MPI/SHMEM.
Note: The following additional versions of this software are located in the supplemental software stack at “/gpfs/group/RISE/sw7”. Access to some items in this stack is limited due to licensing restrictions; contact the i-ASK helpdesk for access.
Developer Website
OracleJDK
Roar Version(s) installed:
oraclejdk/1.8.0
Oracle Java Development Kit.
Developer Website
Parallel
Roar Version(s) installed:
parallel/20190222, parallel/20200822
Roar-Collab Version(s) installed:
parallel/20210922
GNU parallel is a shell tool for executing jobs in parallel using one or more computers.
Developer Website
Paraview
Roar Version(s) installed:
paraview/5.4.0, paraview/5.5.2
Roar-Collab Version(s) installed:
paraview/5.5.2
ParaView is an open-source, multi-platform data analysis and visualization application.
Developer Website
PETSC
Roar Version(s) installed:
petsc/3.8.3, petsc/3.11.4
PETSC is a suite of data structures and routines for the scalable (parallel) solution of scientific applications modeled by partial differential equations.
Developer Website
PGI
Roar Version(s) installed:
pgi/18.10, pgi/20.4
Portland Group (PGI) is a premier supplier of software compilers and tool for parallel computing, known as PGI products. The Portland Group offers optimizing parallel FORTRAN 2003, C99, and C++ compilers and tools for workstations, servers and clusters running Linux, MacOS, and Windows.
Developer Website
Picard
Roar Version(s) installed:
picard/2.20.8
Roar-Collab Version(s) installed:
picard/2.26.2
Picard is a set of command line tools for manipulating high-throughput sequencing (HTS) data and formats such as SAM/BAM/CRAM and VCF.
Developer Website
Pointwise
Roar Version(s) installed:
pointwise/18.4R2, pointwise/18.4R4
Roar-Collab Version(s) installed:
pointwise/18.4R4
Pointwise is a software system for the generation of three-dimensional (3D) grids and meshes, and preprocessing for computational fluid dynamics (CFD).
Developer Website
Pointwise
Roar Version(s) installed:
pointwise/18.2R2
Pointwise is a software system for the generation of 3D grids and meshes, and preprocessing for computational fluid dynamics (CFD)
Developer Website | User Guide
Python
Roar Version(s) installed:
python/2.7.5, python/3.6.8
Roar-Collab Version(s) installed:
python/3.6.8
Python
Developer Website
Quantum Espresso
Roar Version(s) installed:
quantum_espresso/5.4.0
Quantum Espresso is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale.
Note: The following additional versions of this software are located in the supplemental software stack at “/gpfs/group/RISE/sw7”. Access to some items in this stack is limited due to licensing restrictions; contact the i-ASK helpdesk for access.
- qe/6.3-intel-19.1.2, qe/6.4.1-intel-19.1.2
Developer Website
R
R is a free software environment for statistical computing and graphics.
Note: This software is located in the supplemental software stack at “/gpfs/group/RISE/sw7”. Access to some items in this stack is limited due to licensing restrictions; contact the i-ASK helpdesk for access.
Developer Website
SAM
Roar Version(s) installed:
samtools/1.5, samtools/1.10, samtools/1.13
Roar-Collab Version(s) installed:
samtools/1.13
SAM (Sequence Alignment/Map) format is a generic format for storing large nucleotide sequence alignments.
Developer Website
SAS
Roar Version(s) installed:
sas/9.4
Roar-Collab Version(s) installed:
sas/9.4
SAS is a software suite for advanced analytics, multivariate analyses, business intelligence, data management, and predictive analytics.
Developer Website
Schrodinger
Roar Version(s) installed:
schrodinger/2019.4, schrodinger/2021.2, schrodinger/2022.2
Roar-Collab Version(s) installed:
schrodinger/2022.2
A suite of chemical simulation software.
Developer Website
Settarg
Roar Version(s) installed:
settarg/6.5.1
The Settarg module works with Lmod to help developers manage their compiled software projects.
Developer Website
Spark
Roar Version(s) installed:
spark/3.0.2
Apache Spark is an open-source unified analytics engine for large-scale data processing.
Note: This software is located in the supplemental software stack at “/gpfs/group/RISE/sw7”. Access to some items in this stack is limited due to licensing restrictions; contact the i-ASK helpdesk for access.
Developer Website | User Guide
SPM
Roar Version(s) installed:
spm/12
Roar-Collab Version(s) installed:
spm/12
The SPM software is a suite of MATLAB functions and subroutines with some externally compiled C routines. SPM was written to organise and interpret functional neuroimaging data.
Developer Website
STAR-CCM+
Roar Version(s) installed:
starccm/16.02.009-R8, starccm/16.06.008-R8, starccm/17.02.008-R8
Roar-Collab Version(s) installed:
starccm/17.02.008-R8
STAR-CCM+ is an all-in-one solution that delivers accurate and efficient multidisciplinary technologies in a single integrated user interface.
Developer Website
Stata
Roar Version(s) installed:
Stata/16, Stata/17
Roar-Collab Version(s) installed:
Stata/17
Stata is a statistical package for managing, analyzing, and graphing data.
Developer Website
TAU
Roar Version(s) installed:
tau/2.27
TAU is a program and performance analysis tool framework being developed for the DOE and ASC program at the University of Oregon.
Developer Website
TBB
Roar Version(s) installed:
tbb/2020.8
Roar-Collab Version(s) installed:
tbb/2021.4.0
TBB is a widely used C++ template library for task parallelism.
Developer Website
Tecplot
Roar Version(s) installed:
tecplot/2021r1, tecplot/2021r2
Roar-Collab Version(s) installed:
tecplot/2021r2
Tecplot is a suite of visual data analysis software used in post-processing CFD, simulation and experimental results – Tecplot 360EX, Tecplot Chorus and Tecplot RS.
Developer Website
TotalView
Roar Version(s) installed:
totalview/2019.2.12, totalview/2021.2.14, totalview/2022.1.11
Roar-Collab Version(s) installed:
totalview/2022.1.11
Parallel debugger supporting a wide range of parallel architectures and models, including MPI, UPC, CUDA and OpenMP.
Developer Website
Trinity
Roar Version(s) installed:
trinity/2.11.0
Trinity is a package for the efficient and robust de novo reconstruction of transcriptomes from RNA-seq data.
Developer Website
VASP
Roar Version(s) installed:
vasp/5.4.4
The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.
Note: The following additional versions of this software are located in the supplemental software stack at “/gpfs/group/RISE/sw7”. Access to some items in this stack is limited due to licensing restrictions; contact the i-ASK helpdesk for access.
- vasp/vasp-5.4.1a
- vasp/vasp-5.4.1v
- vasp/vasp-5.4.4a-vtst
- vasp/vasp-5.4.4v
- vasp/vasp-5.4.4vtst
Developer Website
VASP_VTST
Roar Version(s) installed:
vasp_vtst/5.4.4
Vienna Ab Initio Simulation Package with TST.
VMD
Roar Version(s) installed:
vmd/1.9.3
VMD is a molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting.
Note: The following additional versions of this software are located in the supplemental software stack at “/gpfs/group/RISE/sw7”. Access to some items in this stack is limited due to licensing restrictions; contact the i-ASK helpdesk for access.
Developer Website | User Guide
VTune Amplifier
Roar Version(s) installed:
vtune-amplifier/2020.3
A performance profiler for HPC code.
Developer Website
WGS
Roar Version(s) installed:
wgs/8.3rc2
Celera Assembler is a de novo whole-genome shotgun (WGS) DNA sequence assembler.
Developer Website
XBLAS
Roar Version(s) installed:
xblas/1.0.248
This library of routines is part of a reference implementation for the Dense and Banded BLAS routines, along with their Extended and Mixed Precision versions.
Developer Website
XCRYSDEN
Roar Version(s) installed:
xcrysden/1.6.2
XCrySDen is a crystalline and molecular structure visualization program aiming at display of isosurfaces and contours, which can be superimposed on crystalline structures and interactively rotated and manipulated.
Note: This software is located in the supplemental software stack at “/gpfs/group/RISE/sw7”. Access to some items in this stack is limited due to licensing restrictions; contact the i-ASK helpdesk for access.
Developer Website | User Guide
XDRF
Roar Version(s) installed:
xdrf/1.2
A portable data compression library.
Developer Website
XMGRACE
Roar Version(s) installed:
xmgrace
Xmgrace is a 2D plotting tool which allows you to interactively modify plots, to set all kind of plot parameters, change the appearance of your figure, and to save the figure in the format of your choice.
Note: This software is located in the supplemental software stack at “/gpfs/group/RISE/sw7”. Access to some items in this stack is limited due to licensing restrictions; contact the i-ASK helpdesk for access.
Developer Website | User Guide
zlib
Roar Version(s) installed:
zlib/1.2.11
zlib is a software library used for data compression.
