GAP in CASTEP demo 2023/09/13

Getting started on Mahti

Either go to https://www.mahti.csc.fi/ and log in through the browser, or

start an interactive session

sinteractive --account project_2008476 --time 24:00:00 --cores 16

copy the demo files

cp -r /projappl/project_2008476/tks32/demo/ castep-gap-demo
cd castep-gap-demo

Further reading:

• documentation: https://libatoms.github.io/GAP/accelerated-aimd.html