VASP 

Available Versions of VASP

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

Usage Hints for VASP

If you need support in using this software or example job scipts please contact pc2-support@uni-paderborn.de.

In case you need the wannier90-plugin (wannier90 2.1), then please load chem/VASP/5.4.4_wannier90-builder-for-... instead of chem/VASP/5.4.4-builder-for-... before building VASP and in every job script.

Noctua 1

Due to licensing reasons, we are not allowed to install a VASP version for everyone to use on our clusters. As a workaround, we offer wrappers to build VASP conveniently. All you need is your VASP source code.

Follow the steps to build VASP:

1. Load one of the modules above that matches your VASP version, e.g. 5.4.4-builder-for-intel-2021b with module load chem/VASP/5.4.4-builder-for-intel-2021b

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

   #!/bin/bash
   #SBATCH -N 1
   #SBATCH --ntasks-per-node=40
   #SBATCH -t 2:00:00
   #SBATCH --exclusive
   
   module reset
   module load chem/VASP/5.4.4-builder-for-intel-2021b
   DIR="" #path to the VASP directory as used above
   srun $DIR/bin/vasp_std

If you need instructions or scripts for VASP with plugins, please let us know at pc2-support@uni-paderborn.de.

Performance Recommendations:

• Since most VASP calculations are very demanding on the memory bandwidth, we recommend using nodes exclusively.

• Some VASP calculations (e.g. GW and BSE) can be very memory hungry. If the memory of normal compute nodes (192 GB on Noctua 1) is not sufficient, then use the largemem-nodes on Noctua 2 (1 TB).

Noctua 2

Due to licensing reasons, we are not allowed to install a VASP version for everyone to use on our clusters. As a workaround, we offer wrappers to build VASP conveniently. All you need is your VASP source code.

Follow the steps to build VASP:

1. Load one of the modules above that matches your VASP version, e.g. 5.4.4-builder-for-intel-2021b with module load chem/VASP/5.4.4-builder-for-intel-2021b

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
   

   #!/bin/bash
   #SBATCH -N 1
   #SBATCH --ntasks-per-node=128
   #SBATCH -t 2:00:00
   #SBATCH --exclusive
   
   module reset
   module load chem/VASP/5.4.4-builder-for-intel-2021b
   DIR="" #path to the VASP directory as used above
   srun $DIR/bin/vasp_std

If you need instructions or scripts for VASP with plugins, please let us know at pc2-support@uni-paderborn.de.

Performance Recommendations:

• Since most VASP calculations are very demanding on the memory bandwidth, we recommend using nodes exclusively.

• Some VASP calculations (e.g. GW and BSE) can be very memory hungry. If the memory of normal compute nodes (256 GB on Noctua 2) is not sufficient, then use the largemem-nodes (1 TB).