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

[giacomo buccella]

Dear Alex,
thank you for your kind reply.

Unfortunately, on the cluster we have GNU 8.3.1, whereas I read on dftb+
website that a version>= 9 is recommended.
However we already tried with that version, but we got the same result. We
followed the procedure reported on the website with all compilers' version
recommended. Honestly it is difficult for me to think that this happens
only on our machine.
I stress that the memory leakage is found only when the number of mpi
processes is >1.
Do you have any more suggestions?

Many thanks

Giacomo

Il giorno ven 22 lug 2022 alle ore 09:58 Alessandro Pecchia <
alessandro.pecchia at cnr.it> ha scritto:

> Dear Giacomo,
>
>
>
> can you recompile dftb+ with GNU compiler, MKL and openmpi and run it on
> the cluster? Maybe the Intel compiler has some issue in automatically
> deallocating stuff, we don’t know ? It would be interesting to know.
>
> With gnu you may loose a bit, but if you use MKL (also the included
> scalapack) you should be almost there.
>
>
>
>
>
> Alex
>
>
>
>
>
> *Da:* DFTB-Plus-User [mailto:
> dftb-plus-user-bounces at mailman.zfn.uni-bremen.de] *Per conto di *giacomo
> buccella
> *Inviato:* venerdì 22 luglio 2022 09:29
> *A:* dftb-plus-user at mailman.zfn.uni-bremen.de
> *Oggetto:* [DFTB-Plus-User] Fwd: DFTB+ v 21.2 - memory saturation on
> cluster
>
>
>
>
>
> 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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