Update Niflheim documentation
The install script now supports GPU installations, however, the web page is not up to date:
- Thul no longer exists, so recommended node to build must be updated
- Script is now building for GPU on
surt
(making both xeon56 and a100 nodes to use version built with GPU flags and linking to CUDA and CUPY, even only a100 actually have GPUs), note should be added about this. - Simple example should be given on how to enable GPUs on calculations
GPAW(..., parallel={'gpu': True})
. - Perhaps GPAW should issue warning if GPUs are not utilized.
- Also, users should be advised on good parallelization strategies (for now, one CPU per GPU).
Edited by Mikael Kuisma