I have a question related to the restart of the calculation, Can I restart the amset calculation when it stops at some point or I need the start it scratch?
Currently there isn’t a way to restart an amset calculation. I can look at adding this feature in the future but as it stands it is not on the road map.
If amset is running slowly for your, can I double check you are:
- Using the
nworkerssetting in the settings.yaml
export OMP_NUM_THREADS=1in your job script before calling
amset run. This can often increase the speed of amset by 3-4 times.