Turbomole
TURBOMOLE is an ab initio computational chemistry program that implements various quantum chemistry algorithms. It is focused on efficiency, notably using the resolution of the identity (RI) approximation.
Software
CFX
ANSYS CFX (called CFX hereafter) is a computational fluid dynamics (CFD) program for modeling fluid flow and heat transfer in a variety of applications.
Availability and Restrictions
CFX is available on the Cardinal Cluster. You can see the currently available versions in the table on the main Ansys page here.
Quantum Espresso
Quantum ESPRESSO (QE) 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+ is fully migrated from the Owens cluster to the Cardinal cluster on December 17, 2024.
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.
TurboVNC
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 and Restrictions
Versions
The versions currently available at OSC are:
Gnuplot
Gnuplot is a portable command-line driven data and function plotting utility. It was originally intended to allow scientists and students to visualize mathematical functions and data.
Python
Python is a high-level, multi-paradigm programming language that is both easy to learn and useful in a wide variety of applications. Python has a large standard library as well as a large number of third-party extensions, most of which are completely free and open source.
VASP
The Vienna Ab initio Simulation Package, VASP, is a suite for quantum-mechanical molecular dynamics (MD) simulations and electronic structure calculations.
