⚠ INFORMATION
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VASP on Jean Zay

Licence

⚠️ The user must have a valid VASP licence to access the executables. It is necessary to register personally on a VASP licence. IDRIS verifies the registration on the licence with the software publisher.

Useful links

• 🌐 Official website:https://www.vasp.at
• 📘 User documentation:https://www.vasp.at/wiki
• 💬 Forum:https://www.vasp.at/forum

Available versions

The list of available versions can be accessed with the following commands:

CPU and V100 Partitions

module purge
module avail vasp

A100 Partition

module purge
module load arch/a100
module avail vasp

H100 Partition

module purge
module load arch/h100
module avail vasp

Available executables

On CPU

• vasp_std: standard version of VASP
• vasp_gam: version for calculations with only the Gamma point
• vasp_ncl: version for non-collinear calculations.

On GPU

Version 6

• vasp_std: standard version of VASP
• vasp_gam: version for calculations with only the Gamma point
• vasp_ncl: version for non-collinear calculations.

Version 5

• vasp_gpu: standard version, ported to GPU with CUDA;
• vasp_ncl_gpu: version for non-collinear calculations, ported to GPU with CUDA

Tips for running on GPU

VASP's recommendations for running the code on GPU can be found onthe wiki.

In summary:

• Use 1 MPI task per GPU
• Adapt the INCAR file
  • Set KPAR=#GPUs
  • Optimise NSIM
  • Set NCORE=1

Submission script examples

⚠️ The submission scripts are examples to be modified according to the resources needed for the calculation.

We invite you to read the documentation pages concerning resource reservation.

CPU Partition

#!/bin/bash
#SBATCH --nodes=1 # Number of nodes
#SBATCH --ntasks-per-node=20 # Number of MPI tasks per node
#SBATCH --cpus-per-task=2 # Number of core for each MPI task
#SBATCH --job-name=vasp
#SBATCH --output=%x.%j # output in <job-name>.<jobid>
#SBATCH --error=%x.%j # errors <job-name>.<jobid>
#SBATCH --account=<project_id>@cpu # project_id available with idracct
#SBATCH --time=02:00:00

module purge
module load vasp # check the available versions with module avail vasp

srun vasp_std

V100 Partition

#!/bin/bash
#SBATCH --nodes=1 # Number of nodes
#SBATCH --ntasks-per-node=4 # Number of MPI tasks per node
#SBATCH --cpus-per-task=10 # Number of core for each MPI task
#SBATCH --gpus-per-node=4
#SBATCH --job-name=vasp
#SBATCH --output=%x.%j # output in <job-name>.<jobid>
#SBATCH --error=%x.%j # errors <job-name>.<jobid>
#SBATCH --account=<project_id>@v100 # project_id available with idracct
#SBATCH --time=02:00:00

module purge
module load vasp # check the available versions with module avail vasp

srun vasp_std

A100 Partition

#!/bin/bash
#SBATCH --nodes=1 # Number of nodes
#SBATCH --ntasks-per-node=8 # Number of MPI tasks per node
#SBATCH --cpus-per-task=8 # Number of core for each MPI task
#SBATCH --gpus-per-node=8
#SBATCH --constraint=a100
#SBATCH --job-name=vasp
#SBATCH --output=%x.%j # output in <job-name>.<jobid>
#SBATCH --error=%x.%j # errors <job-name>.<jobid>
#SBATCH --account=<project_id>@a100 # project_id available with idracct
#SBATCH --time=02:00:00

module purge
module load arch/a100
module load vasp # check the available versions with module avail vasp

srun vasp_std

H100 Partition

#!/bin/bash
#SBATCH --nodes=1 # Number of nodes
#SBATCH --ntasks-per-node=4 # Number of MPI tasks per node
#SBATCH --cpus-per-task=24 # Number of core for each MPI task
#SBATCH --gpus-per-node=4
#SBATCH --constraint=h100
#SBATCH --job-name=vasp
#SBATCH --output=%x.%j # output in <job-name>.<jobid>
#SBATCH --error=%x.%j # errors <job-name>.<jobid>
#SBATCH --account=<project_id>@h100 # project_id available with idracct
#SBATCH --time=02:00:00

module purge
module load arch/h100
module load vasp # check the available versions with module avail vasp

srun vasp_std