TeraChem: Difference between revisions
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To access the machine: | To access the machine: | ||
ssh username@10.3.1.200 | ssh username@10.3.1.200 | ||
To submit a job: | To submit a job: | ||
qs tchem inputfile.in | qs tchem inputfile.in | ||
== links == | == links == | ||
Revision as of 18:24, 2 February 2011
go back to Main Page, Computational Resources, Computational Codes
TeraChem is general purpose quantum chemistry software designed to run on NVIDIA GPU architectures under a 64-bit Linux operating system.
How to submit an input
To access the machine:
ssh username@10.3.1.200
To submit a job:
qs tchem inputfile.in
links
User's guide: http://www.petachem.com/doc/userguide.pdf
http://www.petachem.com/products.html
tests
- File:Terachem.pdf Some tests on version 1.0, which does not have d orbitals or ECP's. Comparison was Gaussian09 with our 8 core machines vs (ii) Terachem with a single VGA Nvidia Geforce GTX-470 card.