CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2, RPA, semi-empirical methods and classical force fields.
ORCA is an ab initio quantum chemistry program package that contains modern electronic structure methods including density functional theory, many-body perturbation, coupled cluster, multireference methods, and semi-empirical quantum chemistry methods. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. ORCA is developed in the research group of Frank Neese. Visit ORCA Forum for additional information.
This page outlines ways to generate and view performance data for your program using tools available at OSC.
This section describes how to use performance tools from Intel. Make sure that you have an Intel module loaded to use these tools.
Intel VTune is a tool to generate profile data for your application. Generating profile data with Intel VTune typically involves three steps:
Desmond is a software package that perform high-speed molecular dynamics simulations of biological systems on conventional commodity clusters, general-purpose supercomputers, and GPUs. The code uses novel parallel algorithms and numerical techniques to achieve high performance and accuracy on platforms containing a large number of processors, but may also be executed on a single computer. Desmond includes code optimized for machines with an NVIDIA GPU.
1. Navigate to MyOSC, our client portal.
2. Click the "Sign Up" button and submit the form.
3. Enter the response code.
Please visit MyOSC, our client portal website.
Click "Change Password" from the dropdown menu in the upper-right corner where the full name of the user is shown.
A successful password change redirects back to the dashboard page. There is also a message displayed confirming the change and providing other information.
From the Login page, click the "Forgot your password?" link.
FFmpeg is a free software project, the product of which is a vast software suite of libraries and programs for handling video, audio, and other multimedia files and streams.
The following versions of FFmpeg are available on OSC clusters:
HPC Toolkit is a collection of tools that measure a program's work, resource consumption, and inefficiency to analze performance.
The following versions of HPC Toolkitare available on OSC clusters:
Java is a concurrent, class-based, object-oriented programming language.
Java is available on all OSC clusters. Only one version is available at any given time. To find out the current version, run:
java --version
Feel free to contact OSC Help if you need other versions for your work.
Git is a version control system used for tracking file changes and facilitating collaborative work.
Git is available on all OSC clusters. Only one version is available at any given time. To find out the current version:
git version
Git is available to all OSC users. If you have any questions, please contact OSC Help.
