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huangj3 created page: ab initio molecular dynamics benchmarking
authored
Feb 03, 2017
by
Doak, Peter W.
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VASP.md
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Once you have your Cades account you're naturally going to want to use Vasp.
Once you have your Cades account you're naturally going to want to use Vasp.
We have a prebuilt version of 5.4.1. To use it
We have a prebuilt versions of 5.4.1 and 5.4.1.2 with the cnms patches (includes vtst). To use them
### 5.4.1
```
shell_session
```
shell_session
bash$
module load
env
/cades-cnms
bash$
module load
env
/cades-cnms
bash$
module load vasp
bash$
module load vasp
/5.4.1
```
```
### 5.4.1.2 (with cnms patches)
```
shell_session
bash$
module load
env
/cades-cnms
bash$
module load vasp/5.4.1.2
```
## Example Job Script
## Example Job Script
[
VASP Job Script
](
https://code.ornl.gov/CNMS/CNMS_Computing_Resources/blob/master/CADES/VASP/vasp_job.pbs
)
[
VASP Job Script
](
https://code.ornl.gov/CNMS/CNMS_Computing_Resources/blob/master/CADES/VASP/vasp_job.pbs
)
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