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Inhalt
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Description

The Vienna Ab initio Simulation Package (VASP) is a

Auszug

 a first-principles code for electronic structure calculations and molecular dynamics simulations in materials science and engineering.

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 It is based on plane wave basis sets combined with the projector-augmented wave method or pseudopotentials. VASP is maintained by the Computational Materials Physics Group at the University of Vienna.

More information is available on the VASP website and from the VASP wiki.

Usage Conditions

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Access to VASP at HLRN executables is restricted to users satisfying who satisfy the following criteria. :

  • The user must be a member of a research group owning a VASP license

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  • .
  • The user must employ VASP only for work on projects of this research group.
  • The user must

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  • be registered in Vienna as a VASP user of this research group. This must be done by logging into the VASP Portal at https://www.vasp.at/vasp-portal/, and registering the user

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  • 's institutional email address.

Only members of the UNIX group groups vasp5_2 or vasp6 have access to VASP executables provided by HLRN. To have their user ID included in this groupthese groups, users can ask their consultant or send an e-mail to our supportsubmit a support request. It is recommended that users make sure that they already got registered in Vienna beforehand as this will be verified with the VASP support team first. Users whose research group did not upgrade its VASP license to version 6.x cannot become member of the vasp6 group.

Modules

VASP is an MPI-parallel application. It is recommended We recommend to use mpirun as the job starter for VASP at HLRN. The MPI environment module providing the mpirun command associated with a particular VASP installation needs to be loaded ahead of the environment module for VASP module.

VASP VersionUser GroupVASP ModulefileCompute PartitionsMPI RequirementCPU/GPULise/EmmySupported Features
5.4.4 with patch 16052018vasp5_2vasp/5.4.4.p1CentOS 7impi/2019.5

Executables

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(Haken) / (Fehler)(Haken) / (Haken)
6.4.1vasp6vasp/6.4.1CentOS 7impi/2021.7.1(Haken) / (Fehler)(Haken) / (Fehler)OpenMP, HDF5, Wannier90, Libxc
6.4.2vasp6vasp/6.4.2CentOS 7impi/2021.7.1(Haken) / (Fehler)(Haken) / (Fehler)OpenMP, HDF5, Wannier90, LibxcDFTD4 van-der-Waals functional
6.4.3vasp6vasp/6.4.3Rocky Linux 9impi/2021.13(Haken) / (Fehler)(Haken) / (Fehler)OpenMP, HDF5, Wannier90, Libxc, DFTD4 van-der-Waals functional, libbeef
6.4.1vasp6vasp/6.4.1GPU A100nvhpc-hpcx/23.1

(Fehler) / (Haken)

(Haken) / (Fehler)

OpenMP, HDF5, Wannier90

Executables

Our installations of VASP comprise the regular executables (vasp_std, vasp_gam, vasp_ncl) and, optionally, community driven modifications to VASP as shown in the table below, all available from . They are available in the directory added to the PATH environment variable by one of the vasp environment module(s)modules.

ExecutableDescription
vasp_stdmultiple k-points (formerly vasp_cd)
vasp_gamGamma-point only (formerly vasp_gamma_cd)
vasp_nclnon-collinear calculations, spin-orbit coupling (formerly vasp)
vaspsol_[std|gam|ncl]
set of VASPsolImage Removed-enabled executables (only for v. 5.4.4)
vasptst_[std|gam|ncl]
set of VTSTImage Removed-enabled executables (only for v. 5.4.4)
vasptstsol_[std|gam|ncl]set of executables combining these modifications (only for v. 5.4.4)

N.B.: The VTST script collection is not available from the vasp environment module(s)modules. Instead, it is provided by the vtstscripts environment module(s).

Example Jobscripts

HTML Kommentar

Commenting out this block, since Berlin and Göttingen have separate documentation pages now.

Codeblock
languagebash
title For Intel Skylake CPU compute nodes (Phase 1, Göttingen unsafe-only):
#!/bin/bash
#SBATCH --time 12:00:00
#SBATCH --nodes 2
#SBATCH --tasks-per-node 40

export SLURM_CPU_BIND=none

module load impi/2019.5
module load vasp/5.4.4.p1

mpirun vasp_std


The following example shows a job script that will run on the Nvidia A100 GPU nodes (Berlin). Per default, VASP will use one GPU per MPI task. If you plan to use 4 GPUs per node, you need to set 4 MPI tasks per node. Then, set the number of OpenMP threads to 18 (because 4x18=72 which is the number of CPU cores on GPU A100 partition) to speed up your calculation. This, however, also requires proper process pinning.

Codeblock
languagebash
title For Intel Cascade Lake compute nodes (Phase 2, Berlin): Nvidia A100 GPU compute nodes (Berlin)
#!/bin/bash
#SBATCH --time=12:00:00
#SBATCH --nodes=2
#SBATCH --tasks-per-node=4
#SBATCH --cpus-per-task=18
#SBATCH --partition=gpu-a100

# Set the number of OpenMP threads as given by the SLURM parameter "cpus-per-task"
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}

# Binding OpenMP threads
export OMP_PLACES=cores
export OMP_PROC_BIND=close

# Avoid hcoll as MPI collective algorithm
export OMPI_MCA_coll="^hcoll"

# You may need to adjust this limit, depending on the case
export OMP_STACKSIZE=512m 

module load nvhpc-hpcx/23.1
module load vasp/6.4.1  

# Carefully adjust ppr:2, if you don't use 4 MPI processes per node
mpirun --bind-to core --map-by ppr:2:socket:PE=${SLURM_CPUS_PER_TASK} vasp_std


The following job script exemplifies how to run vasp 6.4.3 making use of OpenMP threads. Here, we have 2 OpenMP threads and 48 MPI tasks per node (the product of these 2 numbers should ideally be equal to the number of CPU cores per node).

In many cases, running VASP with parallelization over MPI alone already yields good performance. However, certain application cases can benefit from hybrid parallelization over MPI and OpenMP. A detailed discussion is found here. If you opt for hybrid parallelization, please pay attention to process pinning, as shown in the example below.

Codeblock
languagebash
title For compute nodes with Rocky Linux 9
#!/bin/bash
#SBATCH --time=12:00:00
#SBATCH --nodes=2
#SBATCH --tasks-per-node=48
#SBATCH --cpus-per-task=2
#SBATCH --partition=cpu-clx

export SLURM_CPU_BIND=none

# Set the number of OpenMP threads as given by the SLURM parameter "cpus-per-task"
export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK

# Adjust the maximum stack size of OpenMP threads
export OMP_STACKSIZE=512m

# Binding OpenMP threads
export OMP_PLACES=cores
export OMP_PROC_BIND=close

# Binding MPI tasks
export I_MPI_PIN=yes
export I_MPI_PIN_DOMAIN=omp
export I_MPI_PIN_CELL=core

module load impi/2021.13
module load vasp/6.4.3

# This is to avoid the (harmless) warning message "MPI strtup(): warning I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found"
unset I_MPI_PMI_LIBRARY

# Our tests have shown that vasp has better performance with psm2 as libfabric provider
# Check if this also apply to your system
# To stick to the default provider, comment out the following line
export FI_PROVIDER=psm2

mpirun vasp_std

Here is the same example, but for the compute nodes with CentOS7

Codeblock
languagebash
title For compute nodes with CentOS 7
#!/bin/bash
#SBATCH --time=12:00:00
#SBATCH --nodes=2
#SBATCH --tasks-per-node=48
#SBATCH --cpus-per-task=2
#SBATCH --partition=standard96

export SLURM_CPU_BIND=none

# Set the number of OpenMP threads as given by the SLURM parameter "cpus-per-task"
export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK

# Adjust the maximum stack size of OpenMP threads
export OMP_STACKSIZE=512m

# Binding OpenMP threads
export OMP_PLACES=cores
export OMP_PROC_BIND=close

# Binding MPI tasks
export I_MPI_PIN=yes
export I_MPI_PIN_DOMAIN=omp
export I_MPI_PIN_CELL=core

module load impi/2021.7.1
module load vasp/6.4.1  

mpirun vasp_std


The last example demonstrates how to run a job with vasp 5.4.4.p1 on nodes withe CentOS7

Codeblock
languagebash
title For compute nodes with CentOS 7
#!/bin/bash
#SBATCH --time 12:00:00
#SBATCH --nodes 2
#SBATCH --tasks-per-node 96

export SLURM_CPU_BIND=none

module load impi/2019.5
module load vasp/5.4.4.p1

mpirun vasp_std

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