UppASD Installations on Tetralith & Sigma

The UppASD installations are typically handled with help from experts outside NSC.

"The UppASD package is a simulation tool for atomistic spin dynamics at finite temperatures. The program evolves in time the equations of motion for atomic magnetic moments in a solid. The equations take the form of the Landau-Lifshitz-Gilbert (LLG) equation. For most of the applications done so far, the magnetic exchange parameters of a classical Heisenberg Hamiltonian have been used in ASD simulations. The parameters are extracted from ab-initio DFT codes."

Modules

Currently available UppASD modules:

UppASD/5.1.1-nsc1-intel-2018a-eb

Installing the developer's version

Users can install UppASD locally, e.g. for the most up-to-date versions and building the GUI. This description is for the developer's version, which may slightly differ from the generally available version, and you need to contact the developers for access. The following instructions worked in Apr 2022 on Tetralith:

cd UppASD
module load buildenv-intel/2018a-eb
make deps
make ifort 

To be able to use the ASD_GUI, first create a conda environment:

module load Anaconda/2020.07-nsc1
conda create --name ASD_GUI_env python=3.6 vtk=8.1.0 numpy scipy matplotlib yaml pyyaml pandas jsoncpp=1.8.3 tbb=2020.2
conda activate ASD_GUI_env

and also set the environment variable:

export MESA_GL_VERSION_OVERRIDE=3.3