QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Poornimadevi on January 10, 2024, 07:11

Title: Bad termination
Post by: Poornimadevi on January 10, 2024, 07:11

I have tried to calculate IV for the WS₂ system. But my job is killed due to bad termination. I don't know the exact reason. I have also attached the screenshot.

Title: Re: Bad termination
Post by: filipr on January 10, 2024, 10:20

Hard for us to know for sure without more information. But the error message says the process was killed - in most cases, and I would assume it's the same reason here, it's because the job uses more memory or resources (e.g. runtime) than what it is allowed to by the job scheduler.

Check your cluster information page/wiki on how to configure job submission, you can typically configure your jobs to send you an email if the job fails or is stopped with the reason for why it was done. Otherwise ask your cluster admin.

To reduce memory you can try a few things:

• Increase the number of OpenMP threads and reduce the number of MPI processes accordingly
• Increase the number of processes per k-point or "processes per <task>" for operations that allows multilevel parallelism
• Decrease settings that have a big impact on memory usage, e.g. basis set size, grid size, etc

Title: Re: Bad termination
Post by: Poornimadevi on January 10, 2024, 11:04

Thank you for your kind reply.  I have also attached my py file and I am using 7 core with a single node in the cluster system but not specified memory space. Also, we have a wall time of 120 hours.