How to kill a long vasp task in the dpgen process?

[Guancred]

Hi,
when i run the single point energy calculations during the dpgen process, there may be a task will take a very long time (may be 4 hours even 10 hours), so how to kill such task?

[njzjz]

Perhaps you can use some Linux tools like timeout to do it.

[Guancred]

you mean i can set the keywork of "time_limte" in the machine.json? as the figure

[njzjz]

Setting the command to something like timeout 1h vasp_std || : so it will be killed if the program runs for more than 1h.

[Guancred]

I set the command like "timeout 20s vasp_std || mpirun -np 40 vasp_std" in the machine.json, it does not work, while when i set "timeout 20s vasp_std && mpirun -np 40 vasp_std", the task was killed successfully. But the dpdispatcher will try to resubmit the task and an error occurred:

[njzjz]

That's what || : is for.