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Available Versions of VASP

Version

Module

Available on

6.3.2-builder-for-intel-2022.00

chem/VASP/6.3.2-builder-for-intel-2022.00

Noctua 2

6.3.2-builder-for-foss-2022a_mkl

chem/VASP/6.3.2-builder-for-foss-2022a_mkl

Noctua 2

6.3.2-builder-for-foss-2022a_aocl

chem/VASP/6.3.2-builder-for-foss-2022a_aocl

Noctua 2

6.3.2-builder-for-foss-2022a

chem/VASP/6.3.2-builder-for-foss-2022a

Noctua 2

5.4.4_wannier90-builder-for-intel-2021b

chem/VASP/5.4.4_wannier90-builder-for-intel-2021b

Noctua 1, Noctua 2

5.4.4-builder-for-intel-2021b

chem/VASP/5.4.4-builder-for-intel-2021b

Noctua 1, Noctua 2

This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.

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  1. Load one of the modules above that matches your VASP version, e.g. 6.3.2-builder-for-foss-2022a with module load chem/VASP/6.3.2-builder-for-foss-2022a

  2. Put your VASP source code in a directory. Please note that the subdirectory build of your VASP-directory and an existing makefile.include will be overwritten.

  3. Run build_VASP.sh DIR where DIR is the path to the directory with the VASP source code.

  4. Get a coffee.

  5. You can use the VASP version now in a job script like

    Code Block
    #!/bin/bash
#SBATCH -N 1
#SBATCH --ntasks-per-node=NUMBER OF MPI RANKS PER NODE
#SBATCH --cpus-per-task=NUMBER OF THREADS PER MPI RANK
#SBATCH -t 2:00:00
#SBATCH --exclusive

export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK

module reset
module load chem/VASP/6.3.2-builder-for-foss-2022a
DIR="" #path to the VASP directory as used above
srun $DIR/bin/vasp_std

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