QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: rose on May 9, 2018, 08:04

Title: atk jump out in gate transport calculation.
Post by: rose on May 9, 2018, 08:04

hi everyone,
I am working on transport properties with gate but as I submit the script for job manager and run it (either parallel or serial) the atkpython stop working without any notification and then job finished without error. It happens when loading left electrode and in the log
+------------------------------------------------------------------------------+
|                                                                              |
| Left Electrode Calculation  [Started Wed May 09 09:37:07 2018]               |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Storage of orbitals in real space requires    55 MB.                         |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Real space grid sampling is (295, 53, 46) in a, b, and c directions.         |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Storage of atomic core grids requires     5 MB per grid                      |
|                                                                              |
+------------------------------------------------------------------------------+

then it stopped and finished without any error on the output....
Is it from my structure? since when i completely remove the gate, the structure work and calculate the transport.
What is happening here?

I will send the python of structure if needed in private.

thanks
Rose

Title: Re: atk jump out in gate transport calculation.
Post by: Ulrik G. Vej-Hansen on May 9, 2018, 09:54

We need the script and full log-file to start troubleshooting. Please send those to support@quantumwise.com

Title: Re: atk jump out in gate transport calculation.
Post by: rose on May 9, 2018, 12:31

Hi,
Thanks. I just emailed the log and Py
thanks
Rose.