Rspt

Installed versions

Resource	Version
Dardel/cpe23.12	20231004, 20250228
Dardel/cpe23.03	20231004

General information

The Relativistic Spin Polarized 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.

How to use

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

ml PDC/<version>
ml show rspt/20231004
To load the RSPt module
ml PDC/<version>
ml rspt/20231004

The binaries are found in the $RSPT_HOME/bin directory. Examples and tests are provided in $RSPT_EXAMPLES. The manual is found in $RSPT_DOCS.

# 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/20231004-cpeGNU-23.12

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

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

ml PDC/23.12
ml easybuild-user/4.9.1
eb rspt-20231004-cpeGNU-23.12.eb --robot

Example input files, and RPSTmake.inc file.

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

User area

PDC Center for High Performance Computing