QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ko4 on February 20, 2023, 17:08

Title: Strange behavior Ubuntu 18 vs Ubuntu 22
Post by: ko4 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?

Title: Re: Strange behavior Ubuntu 18 vs Ubuntu 22
Post by: filipr on February 27, 2023, 11:01

What do you mean by "not run"? How do you run it? and does it show any error messages?

Title: Re: Strange behavior Ubuntu 18 vs Ubuntu 22
Post by: ko4 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.

Title: Re: Strange behavior Ubuntu 18 vs Ubuntu 22
Post by: filipr on March 13, 2023, 09:24

First try to run the script in serial from the terminal like so:

Code

export I_MPI_DEBUG=5
/path/to/quantumatk/bin/atkpython your_script.py

if that works, then try to run in parallel like so:

Code

export I_MPI_DEBUG=5
/path/to/quantumatk/libexec/mpiexec.hydra -n <#PROCS> /path/to/quantumatk/bin/atkpython your_script.py

where <#PROCS> are the number of MPI processes you want to use.

If any of these fail, please report back any output or error messages that are shown.

Title: Re: Strange behavior Ubuntu 18 vs Ubuntu 22
Post by: ko4 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.

Title: Re: Strange behavior Ubuntu 18 vs Ubuntu 22
Post by: Anders Blom on March 17, 2023, 20:29

Well, the point was to use I_MPI_DEBUG=5, else there is no debug information to help solve the problem...