QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: yasheng on February 23, 2016, 15:45

Title: stoping ATK job
Post by: yasheng on February 23, 2016, 15:45
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
Title: Re: stoping ATK job
Post by: Anders Blom on February 23, 2016, 16:15
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.