stoping ATK job

[yasheng]

Hi Everyone,

I wonder if there is anyway to stop ATK DFT geometry optimization job just after the coming Force step finished.   Similar thing can be done by using STOPCAR in VASP. 

Thanks,
YM

[Anders Blom]

There is nothing similar to STOPCAR. Since ATK jobs are not uniquely running in a specific directory, it's hard to implement something like that.

You can Ctrl+C it, and if you have a trajectory file, the last geometry is stored there. If not, in theory you can reconstruct the geometry from the log file.