QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: korandofficial on July 4, 2022, 09:16

Title: MTP training technical stop
Post by: korandofficial on July 4, 2022, 09:16

Hi there

I was running a mtp training and in step 75 of 111 in calculateEnergyForcesStress it has been corrupted with the following log:
"MKL_SCALAPACK_ALLOCATE in mr2d_malloc.c is unsucceseful, size = 2081745600 "
Could you please help me with this problem?

Bests regards
Korand

Title: Re: MTP training technical stop
Post by: Julian Schneider on July 6, 2022, 11:52

Dear Korand,

thanks for reporting.
Looks like an issue in the parallelization. We have never encountered this issue in MTP training.
To be able to try and reproduce it and possibly fix it, we would need the script that you have been running and the details of the parallel settings, i.e. how many nodes/cores, ideally also which types of nodes, etc.

Best regards,
Julian