Software

The following are codes that have been built and are maintained by the HPC Team.
There is an RSS Feed available at https://hpc.unt.edu/softwareupdate that will update any time a new page is updated.
If you would like to request a software program that is not listed below, please fill out our Software Request Form at https://hpc.unt.edu/software-requests

AMBER
Version: Amber16-mpi, Amber16-gpu, AmberTools16
Description:

"Amber" refers to two things: a set of molecular mechanical force fields for the simulation of biomolecules (which are in the public domain, and are used in a variety of simulation programs); and a package of molecular simulation programs which includes source code and demos.

Compilation Notes:

Compiled using Intel compiler and its MKL math libraries. Serial, parallel (openmpi-1.6.5/intel14), and cuda(5.0.35) versions are available.

AmberTools is distributed in source code format, and must be compiled in order to be used. You will need C, C++ and Fortran90 compilers.

for the full HPC Team page on this software, click the link below

AMBER

Research Area:
Biology, Chemistry, Material Science, Physics
Last Updated: Tue, 2017-04-04 12:59
BEAST
Version: 1.8.4
Description:

BEAST is a cross-platform program for Bayesian analysis of molecular sequences using MCMC. It is entirely orientated towards rooted, time-measured phylogenies inferred using strict or relaxed molecular clock models. It can be used as a method of reconstructing phylogenies but is also a framework for testing evolutionary hypotheses without conditioning on a single tree topology. BEAST uses MCMC to average over tree space, so that each tree is weighted proportional to its posterior probability.

for the full HPC Team page on this software, click the link below

beast

Research Area:
Biology
Last Updated: Wed, 2017-04-12 11:37
BEAST2
Version: 2.4.5
Description:

BEAST 2 is a cross-platform program for Bayesian phylogenetic analysis of molecular sequences. It estimates rooted, time-measured phylogenies using strict or relaxed molecular clock models. It can be used as a method of reconstructing phylogenies but is also a framework for testing evolutionary hypotheses without conditioning on a single tree topology. BEAST 2 uses Markov chain Monte Carlo (MCMC) to average over tree space, so that each tree is weighted proportional to its posterior probability.

for the full HPC Team page on this software, click the link below

beast2

Research Area:
Biology
Last Updated: Wed, 2017-04-12 11:37
BLAST+
Version: 2.6.0
Description:

The Basic Local Alignment Search Tool (BLAST) finds regions of local similarity between sequences. The program compares nucleotide or protein sequences to sequence databases and calculates the statistical significance of matches. BLAST can be used to infer functional and evolutionary relationships between sequences as well as help identify members of gene families.

for the full HPC Team page on this software, click the link below

BLAST+

Research Area:
Biology
Last Updated: Tue, 2017-04-11 10:59
BOOST
Version: 1.63.0
Description:

Boost provides free peer-reviewed portable C++ source libraries.

We emphasize libraries that work well with the C++ Standard Library. Boost libraries are intended to be widely useful, and usable across a broad spectrum of applications. The Boost license encourages both commercial and non-commercial use.

for the full HPC Team page on this software, click the link below

boost

Research Area:
Biology, Linux Library
Last Updated: Tue, 2017-04-11 11:24
BOWTIE2
Version: 2.3.1
Description:

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 to relatively long (e.g. mammalian) genomes. Bowtie 2 indexes the genome with an FM Index (based on the Burrows-Wheeler Transform or BWT) to keep its memory footprint small: for the human genome, its memory footprint is typically around 3.2 gigabytes of RAM. Bowtie 2 supports gapped, local, and paired-end alignment modes.

Compilation Notes:

Binary installation.

Bowtie is a prerequisite for tophat.

for the full HPC Team page on this software, click the link below

bowtie

Research Area:
Biology
Last Updated: Wed, 2017-04-05 10:29
CD-HIT
Version: 4.6.6 (July 11th, 2016)
Description:

CD-HIT is a very widely used program for clustering and comparing protein or nucleotide sequences. CD-HIT was originally developed by Dr. Weizhong Li at Dr. Adam Godzik's Lab at the Burnham Institute (now Sanford-Burnham Medical Research Institute). CD-HIT is very fast and can handle extremely large databases.

Compilation Notes:

cd-hit: make

cd-hit-tools: make

for the full HPC Team page on this software, click the link below

cd-hit

Research Area:
Biology
Last Updated: Wed, 2017-04-12 11:40
CUDA
Version: cuda80 8.0.44, cuda75 7.5.18
Webpage:

Unknown

Description:

CUDA is a parallel computing platform and programming model, which interfaces CPU and of the graphics processing unit (GPU).

for the full HPC Team page on this software, click the link below

CUDA

Research Area:
Linux Library
Last Updated: Wed, 2017-04-12 11:35
DL_POLY
Version: 4.08
Description:

DL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory by I.T. Todorov and W. Smith.

for the full HPC Team page on this software, click the link below

DL_POLY

Research Area:
Chemistry, Material Science
Last Updated: Tue, 2017-02-28 11:21
ESPRESSO
Version: 6.0
Description:

Quantum Espresso is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.

for the full HPC Team page on this software, click the link below

ESPRESSO

Research Area:
Material Science, Physics
Last Updated: Tue, 2017-02-28 11:23
GAMESS
Version: August 18 2016
Description:

The General Atomic and Molecular Electronic Structure System (GAMESS)
is a general ab initio quantum chemistry package.

for the full HPC Team page on this software, click the link below

GAMESS

Research Area:
Chemistry
Last Updated: Tue, 2017-02-28 11:24
Gaussian
Version: g09-RevA
Description:

Gaussian 09 is the latest version of the Gaussian® series of electronic structure programs, used by chemists, chemical engineers, biochemists, physicists and other scientists worldwide. Starting from the fundamental laws of quantum mechanics, Gaussian 09 predicts the energies, molecular structures, vibrational frequencies and molecular properties of molecules and reactions in a wide variety of chemical environments. Gaussian 09’s models can be applied to both stable species and compounds which are difficult or impossible to observe experimentally (e.g., short-lived intermediates and transition structures).

Gaussian 09 provides the most advanced modeling capabilities available today, and it includes many new features and enhancements which significantly expand the range of problems and systems which can be studied. With Gaussian 09, you can model larger systems and more complex problems than ever before, even on modest computer hardware.

Compilation Notes:

Gaussian runs on shared memory and run single host.

for the full HPC Team page on this software, click the link below

Gaussian

Research Area:
Chemistry
Last Updated: Tue, 2017-02-28 11:26
GNU compiler
Version: 6.3
Description:

The GNU Compiler Collection includes front ends for C, C++, Objective-C, Fortran, Java, Ada, and Go, as well as libraries for these languages (libstdc++, libgcj,...). GCC is a key component of the GNU toolchain.GCC has been ported to a wide variety of processor architectures, and is widely deployed as a tool in the development of both free and proprietary software. GCC is also available for most embedded platforms including Symbian, AMCC and Freescale Power Architecture-based chips.It was originally written as the compiler for the GNU operating system.

for the full HPC Team page on this software, click the link below

GNU Complier

Research Area:
Linux Utility
Last Updated: Tue, 2017-02-28 11:27
Intel
Version: Parallel Studio 2017(Includes Intel MPI)
Description:

Intel Fortran Compiler, also known as IFORT, is a group of Fortran compilers from Intel.

for the full HPC Team page on this software, click the link below

Intel

Research Area:
Linux Utility, Linux Library
Last Updated: Tue, 2017-02-28 11:30
LAMMPS
Version: November 17 2016
Description:

LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.

for the full HPC Team page on this software, click the link below

LAMMPS

Research Area:
Chemistry, Material Science
Last Updated: Tue, 2017-02-28 11:31
MATLAB
Version: R2016a, R2014b
Description:

MATLAB® is a high-level language and interactive environment for numerical computation, visualization, and programming. Using MATLAB, you can analyze data, develop algorithms, and create models and applications. The language, tools, and built-in math functions enable you to explore multiple approaches and reach a solution faster than with spreadsheets or traditional programming languages, such as C/C++ or Java™.

Compilation Notes:

The Linux distro of Matlab is installed. It includes distributed computing server that enables parallel execution of the code. 

 

for the full HPC Team page on this software, click the link below

MATLAB

Research Area:
Mathematics, Statistics
Last Updated: Thu, 2017-04-06 12:39
NWChem
Version: 6.6
Description:

NWChem is actively developed by a consortium of developers and maintained by the EMSL located at the Pacific Northwest National Laboratory (PNNL) in Washington State. The code is distributed as open-source under the terms of the Educational Community License version 2.0

for the full HPC Team page on this software, click the link below

NWChem

Research Area:
Chemistry
Last Updated: Tue, 2017-02-28 11:48
Oases
Version: 0.2.8
Description:

Oases is a de novo transcriptome assembler designed to produce transcripts from short read sequencing technologies, such as Illumina, SOLiD, or 454 in the absence of any genomic assembly. It was developed by Marcel Schulz (MPI for Molecular Genomics) and Daniel Zerbino (previously at the European Bioinformatics Institute (EMBL-EBI), now at UC Santa Cruz).

Compilation Notes:

requires the velvet module.

for the full HPC Team page on this software, click the link below

Oases

Research Area:
Biology
Last Updated: Thu, 2017-04-06 11:19
OpenMPI
Version: openmpi/mlnx/gcc/64/1.10.5a1, openmpi/gcc/1.10.1, openmpi/gcc/2.1.0
Description:

The Open MPI Project is an open source Message Passing Interface implementation that is developed and maintained by a consortium of academic, research, and industry partners. Open MPI is therefore able to combine the expertise, technologies, and resources from all across the High Performance Computing community in order to build the best MPI library available. Open MPI offers advantages for system and software vendors, application developers and computer science researchers.

for the full HPC Team page on this software, click the link below

OpenMPI

Research Area:
Linux Library
Last Updated: Tue, 2017-04-11 10:19
perl
Version: 5.24.1
Description:

Practical Extraction and Report Language

for the full HPC Team page on this software, click the link below

perl

Research Area:
Linux Utility
Last Updated: Tue, 2017-04-11 10:20
python
Version: 2.7.3, 2.7.x, 3.2.1, 3.5.x
Description:

Python is an interpreted, interactive, object-oriented programming language that combines remarkable power with very clear syntax.  For an introduction to programming in Python you are referred to the Python Tutorial.  The Python Library Reference documents built-in and standard types, constants, functions and modules.

Compilation Notes:

These are additional versions added to compute nodes from rocks python roll 6.1

for the full HPC Team page on this software, click the link below

python

Research Area:
Linux Utility
Last Updated: Tue, 2017-02-28 12:23
R
Version: 3.3.2
Description:

R is a language and environment for statistical computing and graphics. It is a GNU project which is similar to the S language and environment which was developed at Bell Laboratories (formerly AT&T, now Lucent Technologies) by John Chambers and colleagues. R can be considered as a different implementation of S. There are some important differences, but much code written for S runs unaltered under R.

for the full HPC Team page on this software, click the link below

R

Research Area:
Education, Statistics
Last Updated: Thu, 2017-04-06 12:37
SAMTOOLS
Version: 1.4
Description:

SAM (Sequence Alignment/Map) format is a generic format for storing large nucleotide sequence alignments.

Compilation Notes:

required './configure', 'make', and 'make install' commands.

for the full HPC Team page on this software, click the link below

samtools

Research Area:
Biology, Linux Utility
Last Updated: Wed, 2017-04-05 11:37
SLURM
Version: 16.05.8
Description:

The Slurm Workload Manager (formally known as Simple Linux Utility for Resource Management or SLURM), or Slurm, is a free and open-source job scheduler for Linux and Unix-like kernels, used by many of the world's supercomputers and computer clusters. It provides three key functions. First, it allocates exclusive and/or non-exclusive access to resources (computer nodes) to users for some duration of time so they can perform work.

for the full HPC Team page on this software, click the link below

SLURM

Research Area:
Linux Utility
Last Updated: Tue, 2017-02-28 11:41
trinity
Version: 2.4.0 Released 02/05/2017
Description:

Trinity, developed at the Broad Institute and the Hebrew University of Jerusalem, represents a novel method for the efficient and robust de novo reconstruction of transcriptomes from RNA-seq data. Trinity combines three independent software modules: Inchworm, Chrysalis, and Butterfly, applied sequentially to process large volumes of RNA-seq reads.

Compilation Notes:

Trinity will run in SMP threaded model (i.e. parallel on a single node).

for the full HPC Team page on this software, click the link below

trinity

Research Area:
Biology
Last Updated: Wed, 2017-04-05 11:35
VASP
Version: 5.4.1
Description:

The Vienna Ab-initio Simulation Package, better known as VASP, is a package for performing ab initio quantum mechanical molecular dynamics using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set.

for the full HPC Team page on this software, click the link below

VASP

Research Area:
Chemistry, Material Science, Physics
Last Updated: Tue, 2017-02-28 11:36
Velvet
Version: 1.2.10
Description:

Velvet is a de novo genomic assembler specially designed for short read sequencing technologies, such as Solexa or 454, developed by Daniel Zerbino and Ewan Birney at the European Bioinformatics Institute (EMBL-EBI), near Cambridge, in the United Kingdom.

Velvet currently takes in short read sequences, removes errors then produces high quality unique contigs. It then uses paired-end read and long read information, when available, to retrieve the repeated areas between contigs.

for the full HPC Team page on this software, click the link below

Velvet

Research Area:
Biology
Last Updated: Thu, 2017-04-06 11:19