[DFTB-Plus-User] DFTB+ v 21.2 - memory saturation on cluster

[giacomo buccella]

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.
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