Rspt¶

Support tier: 2

Read information about support tiers.

Installed versions¶

Resource	Version
Arrhenius	20260608
Dardel/cpe26.03	20260608

Read information about how to load this software in your environment by searching for Lmod module.

General information¶

The Relativistic Spin Polarised tookit (RSPt) is a code for electronic structure calculations based on the Full-Potential Linear Muffin-Tin Orbital (FP-LMTO) method. For more information see https://www.uu.se/en/department/physics-and-astronomy/research/materials-theory/code-development.

RSPt executables, example input files, and RPSTmake.inc file.¶

The binaries are found in the $EBROOTRSPT/bin directory.

RSPt example input files can be found in the directory

$EBROOTRSPT/testsuite

For the case that you would like to build a custom version of RPSt, you can find the RSPTmake.inc file which was generated when building with EasyBuild at

$EBROOTRSPT/RSPTmake.inc

How to use on Arrhenius¶

The RSPt program can be accessed by loading the appropriate module. To see which versions of RSPt are available use the command

ml av RSPt

To load the 20260608 version of the program

ml RSPt/20260608-gcc-2026.03-mpich-eb

Below follows an example job script for running an RSPt job with 128 MPI ranks.

#!/bin/bash
#SBATCH -J rsptjob
#SBATCH -A <name of project>
#SBATCH -p cpu
#SBATCH -t 04:00:00
#SBATCH -n 128
#SBATCH --network=single_node_vni

ml RSPt/20260608-gcc-2026.03-mpich-eb

echo "Script initiated at `date` on `hostname`"

runs "srun rspt" 1e-09 100

echo "Script finished at `date` on `hostname`"

How to use on Dardel¶

To display info on which environment variables are set when loading the module, use

ml PDC/<version>
ml show rspt/20260608
To load the RSPt module
ml PDC/<version>
ml rspt/20260608

# Running on the Batch system
Sample job script
#!/bin/bash

# Set the allocation to be charged for this job
# not required if you have set a default allocation
#SBATCH -A <project name>

# The name of the script is myjob
#SBATCH -J jobname

# partition
#SBATCH -p main

# 10 hours wall-clock time will be given to this job
#SBATCH -t 10:00:00

# Number of nodes
#SBATCH -N 2

# Number of MPI processes per node
#SBATCH --ntasks-per-node=128

# Number of MPI processes
#SBATCH -n 256

ml PDC/<version>
ml rspt/20260608-cpeGNU-26.03

echo "Script initiated at `date` on `hostname`"

runs "srun -n 256 rspt" 1e-09 100

echo "Script finished at `date` on `hostname`"

For information on how to submit jobs on Dardel, see Queueing jobs.

How to build RSPt on Dardel¶

The program was installed using EasyBuild. A build in your local file space can be done with

ml PDC/26.03
ml easybuild-user/5.3.0
eb rspt-20260608-cpeGNU-26.03.eb --robot