ELPA 2022 release crashes for a test case in FHI-aims
I compiled FHI-aims with external ELPA on the MPCDF raven cluster using the current release version:
/mpcdf/soft/SLE_15/packages/skylake/elpa/intel_21.6.0-2021.6.0-impi_2021.6-2021.6.0/2022.05.001-standard/lib/libelpa.so
First, I did some tests for smaller systems, and everything worked fine and was reproducible compared to the default version used in FHI-aims (2020).
Then, I checked for a large-scale system using 64 nodes. Here, the ELPA calls in the first and second cycles worked but crashed during the third cycle.
ELPA stopped after:
Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver.
Starting ELPA eigensolver
Finished transformation to standard eigenproblem
| Time : 33.756 s
I'm attaching the runs with elpa2020 (success) and elpa2022 (fail).
Any idea what the source of the crash might be? Many thanks in advance!