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Added documentation for Swift vasp gpu module (vasp/openacc).
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tayloraubry committed Jan 3, 2024
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Expand Up @@ -378,6 +378,34 @@ There are modules for CPU builds of VASP 5 and VASP 6 each with solvation, trans

Unlike on Eagle, multiple jobs can run on the same nodes on Swift. If you are only using a fraction of a node, other users' jobs could be assigned to the rest of the node, which might deteriorate the performance. Setting "#SBATCH --exclusive" in your run script prevents other users from using the same node as you, but you will be charged the full 5AUs/node, regardless of the number of CPUs/node you are using.

#### GPU

??? example "Sample job script: Swift - VASP 6 GPU (OpenACC)"
```
#!/bin/bash
#SBATCH --nodes=1
#SBATCH --partition=gpu
#SBATCH --gres=gpu:4
#SBATCH --gpu-bind=map_gpu:0,1,2,3
#SBATCH --exclusive
#SBATCH --time=1:00:00
#SBATCH --account=<your-account-name>
#SBATCH --job-name=<your-job-name>

#Load environment and openACC VASP module:
module purge
. /nopt/nrel/apps/env.sh
module use /nopt/nrel/apps/modules
module load vasp/openacc

# Note: environment will soon become default and the module will be able to be loaded with
# module purge
# module load vasp/openacc

#Launch vasp using mpirun
mpirun -npernode 4 vasp_std &> out
```

## VASP on Vermilion

#### CPU
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