Home » IT Services News » IT Services News No. 188 (Aug 2017) » Upgrade of Software on High Performance Computing Clusters

Upgrade of Software on High Performance Computing Clusters

In recent months, the following scientific software packages available under the High Performance Computing (HPC) cluster systems have been upgraded.  The list of upgraded software is summarized below-

Software Packages

Latest Version Available

Description

ABAQUS

2017

Finite element analysis and computer-aided engineering

*AMBER

16

Parallel Molecular Dynamics

GAMESS

20170420R1

Ab initio quantum chemistry

*GAUSSIAN

16

Computational chemistry application for electronic structure modeling

IMSL Fortran Numerical Library

7.1.0

Numerical analysis Libraries

Intel Parallel Studio Cluster Edition

2017 Update 4

C, C++, Fortran Compilers and libraries

Julia

0.5.2

High Performance numerical computing environment and language

MEGAHIT

1.1.1

An ultra-fast single-node solution for large and complex metagenomics assembly 

MUMmer

4.0

An Ultra-Fast Alignment Program for Genomic and Protein Sequence Data

OpenMPI

2.1.0

Message Passing Library for parallel computing

PGI Compiler and tools

2017

C, C++, and Fortran compilers and libraries

Quantum ESPRESSO

6.1

Electronic-structure calculations and materials modeling

R

3.4.1

Statistical computing and graphics

SAMtools

1.4

DNA Sequence Alignment/Map

* AMBER 16 and GAUSSIAN 16 are available for use through the site licenses coordinated by ITS. The new release of AMBER and GAUSSIAN support GPU acceleration and achieve great performance gain in our HPC2015 GPU benchmark test.  HPC users interested in using these 2 software items please contact GROUP-ITS-HPC@hku.hk for the necessary arrangement.

The full list of software available on the HPC facilities can be found at http://www.its.hku.hk/services/research/hpc/software/list.
 

Lilian Chan
High Performance Computing Team
Tel: 3917 2485
Email: lilianyl@hku.hk