ParaView is an open-source, multi-platform application designed to visualize data sets of size varying from small to very large. ParaView was developed to support distributed computational models for processing large data sets and to create an open, flexible user interface.
The Cambridge Structural Database (CSD) contains complete structure information on hundreds of thousands of small molecule crystals. The Cambridge Crystallographic Data Centre (CCDC) is a suite of programs for CSD search and analysis. The Cambridge Crystallographic Data Centre Home Page has additional information.
Several versions are available at OSC. Search for csd in this list:
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 (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 is a computational fluid dynamics (CFD) program for modeling fluid flow and heat transfer in a variety of applications.
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+ 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 is a Java library that provides message passing capabilities for parallel computing in Java applications.
MPJ-Express is available on Oakley.
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 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.