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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.
XFdtd is an electromagnetic simulation solver. Its features analyze problems in antenna design and placement, biomedical and SAR, EMI/EMC, microwave devices, radar and scattering, automotive radar, and more.
Availability and Restrictions
Versions
The following versions of XFdtd are available on OSC clusters:
This page outlines ways to generate and view performance data for your program using tools available at OSC.
Intel Tools
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
Intel VTune is a tool to generate profile data for your application. Generating profile data with Intel VTune typically involves three steps:
Condo model refers to that the participants (condo owners) lease one or more compute nodes for the shared cluster while OSC provides all infrastructure, as well as maintenance and services. The Honscheid Condo on the Pitzer cluster is owned by Klaus Honscheid from OSU Physics.
Hardware
Detailed system specifications:
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4 total nodes
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40 cores per node
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192 GB of memory per node
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Condo model refers to that the participants (condo owners) lease one or more compute nodes for the shared cluster while OSC provides all infrastructure, as well as maintenance and services. CCAPP Condo on Pitzer cluster is owned by the Center for Cosmology and AstroParticle Physics, at OSU. Prof. Annika Peter has been heavily involved in specifying requirements.
Hardware
Detailed system specifications:
For more information about citations of OSC, visit https://www.osc.edu/citation.
To cite Pitzer, please use the following Archival Resource Key:
ark:/19495/hpc56htp
Please adjust this citation to fit the citation style guidelines required.
Ohio Supercomputer Center. 2018. Pitzer Supercomputer. Columbus, OH: Ohio Supercomputer Center. http://osc.edu/ark:19495/hpc56htp
These are the public key fingerprints for Pitzer:
pitzer: ssh_host_rsa_key.pub = 8c:8a:1f:67:a0:e8:77:d5:4e:3b:79:5e:e8:43:49:0e
pitzer: ssh_host_ed25519_key.pub = 6d:19:73:8e:b4:61:09:a9:e6:0f:e5:0d:e5:cb:59:0b
pitzer: ssh_host_ecdsa_key.pub = 6f:c7:d0:f9:08:78:97:b8:23:2e:0d:e2:63:e7:ac:93
This page includes a summary of differences to keep in mind when migrating jobs from other clusters to Pitzer.
Transmission3d is a 3-dimensional, multi-body gear contact analysis software capable of modeling complex gear systems developed by Ansol (Advanced Numeric Solutions). Multiple gear types, including: Helical, Straight Bevel, Spiral Bevel, Hypoids, Beveloids and Worms can be modeled. Multiple bearing types, as well as complex shafts, carriers and housings can also be modeled with the software. A variety of output data options including tooth bending stress, contact patterns, and displacement are also available.
The Natural Bond Orbital (NBO) program is a discovery tool for chemical insights from complex wavefunctions. NBO is a broad suite of 'natural' algorithms for optimally expressing numerical solutions of Schrödinger's wave equation in the chemically intuitive language of Lewis-like bonding patterns and associated resonance-type 'donor-acceptor' interactions.