Trying to write ML_FF

[mo_salha]

Hi all

I've been trying to generate an ML_FFN file from my current ML_FF binary.
Require it with the header so that lammps will accept the format for its vaspml lib.

I've attached the INCAR, OUTCAR, ML_LOGFILE as well as the POTCAR and POSCAR in case anyone wants to try themselves

Was hoping someone could help explain why I'm getting the following error
Machine learning selected
Setting communicators for machine learning
Initializing machine learning

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 1549708 RUNNING AT ddy2.apocrita
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 1549709 RUNNING AT ddy2.apocrita
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================

Seems like the hpc cluster (apocrita) is killing the job but I cant tell why

Any and all help is greatly appreciated
Best,
Mo

[mo_salha]

Apologies, please refer to the POSCAR-LARGE attached here
The one from the earlier post is distorted yet I still get the a similar error/termination when using this one

Mo

[alexey.tal]

Dear Mo,

Thank you for your question.

I don't see INCAR and KPOINTS files in the provided archives. In order to be able to reproduce this issue I need all the files necessary to run this calculation. Could you please make sure that you include all such files.

Often the processes are being killed by the operating system when the job runs out of memory. So one should make sure that sufficient amount of memory is available on the node where the calculation is performed.
Also, I see the following warning in the provided OUTCAR:

Code: Select all

 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The distance between some ions is very small. Please check the          |
|     nearest-neighbor list in the OUTCAR file.                               |
|     I HOPE YOU KNOW WHAT YOU ARE DOING!                                     |
|                                                                             |
 -----------------------------------------------------------------------------

Which indicate that some of the atoms in the POSCAR file are too close to each other.

Best wishes,
Alexey