PnetCDF is a library providing high-performance parallel I/O while still maintaining file-format compatibility with Unidata's NetCDF, specifically the formats of CDF-1 and CDF-2. Although NetCDF supports parallel I/O starting from version 4, the files must be in HDF5 format. PnetCDF is currently the only choice for carrying out parallel I/O on files that are in classic formats (CDF-1 and 2). In addition, PnetCDF supports the CDF-5 file format, an extension of CDF-2, that supports more data types and allows users to define large dimensions, attributes, and variables (>2B elements).
Availability and Restrictions
Q-Chem is available on the Oakley Cluster. The versions currently available at OSC are
Boost is a set of C++ libraries that provide helpful data structures and numerous support functions in a wide range of aspects of programming, such as, image processing, gpu programming, concurrent programming, along with many algorithms. Boost is portable and performs well on a wide variety of platforms.
SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. More information can be found from here.
Through continued funding from the Ohio Department of Higher Education, OSC is able to provide statewide licenses for software tools that will facilitate research. These licenses are available to higher education researchers throughout the state.
Software available through OSC's Statewide Software License Distribution
Altair Hyperworks - high-performance, comprehensive toolbox of CAE software for engineering design and simulation
This page describes how to specify user defined material to use within LS-DYNA. The user-defined subroutines in LS-DYNA allow the program to be customized for particular applications. In order to define user material, LS-DYNA must be recompiled.
The first step to running a simulation with user defined material is to build a new executable. The following is an example done with solver version mpp971_s_R7.1.1.
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.
Availability and Restrictions
ParaView is available on Oakley, Ruby, and Owens Clusters. The versions currently available at OSC are:
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 of the software package are available at OSC. Search for csd in this list:
module avail csd
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.