Messages

1

General Questions and Answers / Re: Transport calculation for a Triclinic crystal

« on: March 5, 2022, 04:19 »

Ok, I understand. Thanks for the response.

2

General Questions and Answers / Transport calculation for a Triclinic crystal

« on: March 1, 2022, 19:33 »

Hi,

I am trying to calculate the transport along the plane of a triclinic 2D crystal (attaching an example structure as 'POSCAR.txt'). The C-axis is not orthogonal to A and B.

I went through this post: https://forum.quantumatk.com/index.php?topic=5001.msg21648#msg21648
which prohibits transport calculations for such systems.

Is there any other way to accomplish this task?

Thanks,
Shreeja

3

Installation and License Questions / Cannot use more than 10 nodes: Licensed number of users already reached.

« on: February 21, 2022, 06:14 »

Hi,

I am running a few calculations simultaneously in a supercomputer cluster. The system is quite big and I need atleast 10 nodes (48 cores each) for each calculation. But I can only run one such calculation at a time. That is, if I already have an atkpython job running on 10 nodes, and I submit another concurrently, it stops running with the following error: Licensed number of users already reached. (Full log file is attached as 'final.log').

Also, I get the same error if I attempt to run a solitary single job on 20 nodes.

I assume it is because there is a maximum limit of the no. of licenses that can be in use concurrently. But I want to understand why a single job cannot be run on 20 nodes (It would make each calculation incredibly faster). Is there any parallelization option that can help me avoid this issue?

Thanks,
SD