TeraChem: Difference between revisions
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qs tchem145 inputfile.in | qs tchem145 inputfile.in | ||
qs tchem150 inputfile.in | qs tchem150 inputfile.in | ||
The qs send the jobs in parallel to the two CPUs available, unless otherwise stated in the input file. | |||
At the moment there is a limit of 5 jobs per user in the queue. | |||
== Input examples == | == Input examples == | ||
TheraChem is a real user-friendly program with clear and easy input files. | |||
[[Optimization]] | |||
[[Molecular dynamics]] | [[Molecular dynamics]] | ||
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* [[Image: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. | * [[Image: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. | ||
* Some tests have been performed on the 1.50 version. This version does include d orbitals but not ECPs. Compared with Gaussian09 is faster for large systems (about 1.5 comparing 8 CPUs vs 1 GPU). The paralelization of TeraChem has also been tested showing that calculations run 1.9 faster on two GPUs than in one. | * Some tests have been performed on the 1.50 version. This version does include d orbitals but not ECPs. Compared with Gaussian09 is faster for large systems (about 1.5 comparing 8 CPUs vs 1 GPU). The paralelization of TeraChem has also been tested showing that calculations run 1.9 faster on two GPUs than in one. The use of the keyword '''dftgrid 3''' is mandatory to obtain energies with an accuracy similar to that of Gaussian. | ||
Revision as of 15:50, 11 October 2012
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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
The qs send the jobs in parallel to the two CPUs available, unless otherwise stated in the input file.
At the moment there is a limit of 5 jobs per user in the queue.
Input examples
TheraChem is a real user-friendly program with clear and easy input 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.
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.
- Some tests have been performed on the 1.50 version. This version does include d orbitals but not ECPs. Compared with Gaussian09 is faster for large systems (about 1.5 comparing 8 CPUs vs 1 GPU). The paralelization of TeraChem has also been tested showing that calculations run 1.9 faster on two GPUs than in one. The use of the keyword dftgrid 3 is mandatory to obtain energies with an accuracy similar to that of Gaussian.