TeraChem: Difference between revisions
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== Output files == | == Output files == | ||
TeraChem creates an output file called name.out, it contains important information about energies, cycles convergence... but it does not contain the optimized geometry of optimizations or MD, nor the MO, ... this information can be found in the files included in the directory scr. | TeraChem creates an output file called name.out, it contains important information about energies, cycles convergence... but it does not contain the optimized geometry of optimizations or MD, nor the MO, ... this information can be found in the files included in the directory scr. | ||
== Links == | == Links == | ||
Revision as of 12:09, 30 August 2012
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 tchem1 inputfile.in qs tchem145 inputfile.in qs tchem150 inputfile.in
Input examples
Output files
TeraChem creates an output file called name.out, it contains important information about energies, cycles convergence... but it does not contain the optimized geometry of optimizations or MD, nor the MO, ... this information can be found in the files included in the directory scr.
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.