DFTB+ v 21.2 - memory saturation on cluster

[gekbuccella]

Dear DFTB+ users,
I'd like to ask your opinion about a memory issue generated by running the code on a cluster machine.

When I run DFTB+ (v 21.2), the memory% used by the code increases as the time elapses, until reaching a 100% saturation. If the runs lasts for a long time (for instance with a high number of dynamical steps) the calculation ends with bad termination.

On the cluster, I installed the code using an Intel 2020 compiler, the Intel variant of MPI and MKL 2020. Please find attached the cluster.zip file, in which I included the detailed procedure I followed and the configuration files I used. The code has been compiled with PLUMED library support, which however does not seem to be the cause for memory saturation.

By running the code on my laptop, instead, I don't find any memory problem. In this case I built it in a GNU environment, with the following libraries:

openmpi-4.1.3
scalapack-2.1.0
OpenBLAS-0.3.20
plumed-2.8.0

Please find attached the laptop.zip file, where I included the detailed procedure I followed and the configuration files I used.
The test-calculation.zip file includes the input files needed to reproduce a test calculation that runs fine on my laptop, but gives rise to memory saturation on cluster nodes.
To be more specific, the memory saturation happens on the cluster only when a parallel MPI run with more than one job is used.

Does anyone experienced such an issue with DFTB+?
Thank you very much. I'd be grateful for your help
Giacomo

cluster.zip
laptop.zip
test-calculation.zip