Messages

1

General Questions and Answers / Quantum ATK on Ubuntu with multiprocessing mode

« on: June 5, 2023, 06:35 »

Hello all
I am running the calculation in multiprocessor mode on Ubuntu 18 (or 22). But the calculations freeze at some point. Moreover, for the same script, these are always different points in time. The log file stops filling up, but the workstation remains bootable. Has anyone come across? How to fix?

2

General Questions and Answers / Re: Strange behavior Ubuntu 18 vs Ubuntu 22

« on: March 17, 2023, 06:56 »

Thank you for your response.
I did it (using a terminal in Ubuntu 22) but without "export I_MPI_DEBUG=5".
The error was like this: "BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES. EXIT CODE 11 (or 9 or 139)".

In serial mode there is no problem.

3

General Questions and Answers / Re: Strange behavior Ubuntu 18 vs Ubuntu 22

« on: March 12, 2023, 08:08 »

There are no errors. The log file is not generated. After a couple of seconds after starting, a message "The job has finished" appears in the Job window. The problem is related to Intel MPI parallelization, but it is not clear how to solve it.

4

General Questions and Answers / Strange behavior Ubuntu 18 vs Ubuntu 22

« on: February 20, 2023, 17:08 »

The same version of Quantum ATK 2021.06 runs in multiprocessor parallel mode in Ubuntu 18 and does not run in Ubuntu 22. All other modes work properly. How can I fix it?

5

General Questions and Answers / Re: Settings for 2x Intel Xeon 6226R

« on: October 21, 2021, 09:07 »

Thanks for your reply.
Now I am working with LCAO.
As test have shown, the computation time for the same problem is reduced by 1.5 times compared to the i7-9700K. But with the simultaneous launch of 4 tasks (8 cores for each task) and when compared with the time spent on solving 4 tasks sequentially (in turn) on i7, the gain is already 3 times. When compared with two E5-2650 v2, we have the gain of more than 2 times. So, the processors really scale well.

6

General Questions and Answers / Settings for 2x Intel Xeon 6226R

« on: October 12, 2021, 09:47 »

Hello!

I have a workstation based on 2 Intel Xeon 6226R (2x 16 Core, 64 threads).
OS is Win10.
Please tell me what are the optimal parallelization settings for solving 1, 2 and 4 tasks at the same time.

Thanks to all.