Software

Turbomole

TURBOMOLE is an ab initio computational chemistry program that implements various quantum chemistry algorithms. It is developed at the group of Prof. Reinhart Ahlrichs at the University of Karlsruhe.

GLPK

GLPK (GNU Linear Programming Kit) is a set of open source LP (linear programming) and MIP (mixed integer problem) routines written in ANSI C, which can be called from within C programs. 

Availability & Restrictions

GLPK is available to all OSC users without restriction. 

The following versions are available on OSC systems:

CFX

CFX is a computational fluid dynamics (CFD) program for modeling fluid flow and heat transfer in a variety of applications.

Quantum Espresso

Quantum ESPRESSO is a program package for ab-initio molecular dynamics (MD) simulations and electronic structure calculations.  It is based on density-functional theory, plane waves, and pseudopotentials.

STAR-CCM+

STAR-CCM+ provides the world’s most comprehensive engineering physics simulation inside a single integrated package. Much more than a CFD code, STAR‑CCM+ provides an engineering process for solving problems involving flow (of fluids and solids), heat transfer and stress. STAR‑CCM+ is unrivalled in its ability to tackle problems involving multi‑physics and complex geometries.  Support is provided by CD-adapco.

MPJ-Express

MPJ-Express is a Java library that provides message passing capabilities for parallel computing in Java applications.

MPJ-Express is available on Oakley.

OpenACC

OpenACC is a standard for parallel programming on accelerators, such as Nvidia GPUs and Intel Phi. It consists primarily of a set of compiler directives for executing code on the accelerator, in C and Fortran. OpenACC is currently only supported by the PGI compilers installed on OSC systems.

OpenMP

OpenMP is a standard for parallel programming on shared-memory systems, including multicore systems. It consists primarily of a set of compiler directives for sharing work among multiple threads. OpenMP is supported by all the Fortran, C, and C++ compilers installed on OSC systems.

SuperLU

SuperLU is a library for the direct solution of large, sparse, nonsymmetric systems of linear equations on high performance machines.  It comes in two different flavors:  SuperLU_MT (multithreaded) for shared memory parallel machines and SuperLU_DIST for distributed memory parallel machines.

TurboVNC

Introduction

TurboVNC is an implementation of VNC optimized for 3D graphics rendering.  Like other VNC software, TurboVNC can be used to create a virtual desktop on a remote machine, which can be useful for visualizing CPU-intensive graphics produced remotely.      

Availability

 

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