Strange behavior Ubuntu 18 vs Ubuntu 22

[ko4]

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?

[filipr]

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

[ko4]

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.

[filipr]

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.

[ko4]

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.

[Anders Blom]

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