Help with the CP2K compilation on intel cluster

[Binquan Luan]

Dear all,

We compiled a psmp version of cp2K on our intel cluster. It runs very well at the beginning. Then it stopped without any information. Here is where it stopped:

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -3054.6279379228
  Internal Pressure [bar]    =     49634.3070571869
  Used time                  =             3709.419
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

Does anyone have a solution, please? Thanks.

Best,

Binquan

[Krack Matthias (PSI)]

Hi

 

Without further information, like CP2K version, input/output file, it is impossible to guess what the cause of the problem is.

 

Best

 

Matthias

 

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/bf413e2f-023d-423e-b9e6-c637ceb510c9n%40googlegroups.com.

[hut...@chem.uzh.ch]

Hi

as Matthias pointed out, you need to provide more information
in order to get a better informed answer.
However, your problem reminds me of a behavior we saw with a certain
combination of CP2K versions/ELPA combinations. Disabling ELPA
would solve (with a performance hit) this problem in your current
installation.
Try
PREFERRED_DIAG_LIBRARY SL
in the &GLOBAL section.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----
To: "cp2k" <cp...@googlegroups.com>
From: "Binquan Luan"
Sent by: cp...@googlegroups.com
Date: 08/05/2021 08:21PM
Subject: [CP2K:15830] Help with the CP2K compilation on intel cluster

[Krack Matthias (PSI)]

Hi

Jürg's suggestion would also be my first guess for a recent CP2K version for which ELPA is the default diagonalization library. Jobs might get stuck in the redistribution part.

Best

Matthias

> -----Ursprüngliche Nachricht-----

> Von: cp...@googlegroups.com <cp...@googlegroups.com> Im Auftrag von

> hut...@chem.uzh.ch
> Gesendet: Freitag, 6. August 2021 10:32
> An: cp...@googlegroups.com
> Betreff: Re: [CP2K:15832] Help with the CP2K compilation on intel cluster

> https://groups.google.com/d/msgid/cp2k/OF7FDC134A.D8FDC860-
> ONC1258729.002EDD79-C1258729.002EDD7A%40lotus.uzh.ch.

[Binquan Luan]

Matthias and Juerg, Thanks a lot for your suggestion. I will give it a try.

Best,

Binquan

[Binquan Luan]

Matthias and Juerg,

Your suggestion works. Now it runs well. To take the advantage of ELPA, do you have any suggestion? we did not notice any ELPA related warning message during the compilation.

Thanks,

Binquan

[Binquan Luan]

Here are more information for our psmp compilation:

cp2k/exe/local/cp2k.psmp -v

 CP2K version 8.2
 Source code revision git:310b7ab
 cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack xsmm spglib libvori libbqb

We have the elpa enabled. But the job stopped between step 0 and step 1 as shown above. The suggestion of adding "PREFERRED_DIAG_LIBRARY SL" works. But we hope to take the advantage of ELPA. Please advice. Thanks.

[Krack Matthias (PSI)]

You can only try to understand better for which cases the CP2K runs using ELPA are failing and try to avoid such cases. The following print keys

https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL/PRINT_ELPA.html

https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL/FM_DIAG_SETTINGS.html#list_PRINT_FM_REDISTRIBUTE

together with PRINT_LEVEL medium can provide further information for that purpose, but there is no guarantee that you will be able to work around such issues.

 

Matthias

 

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/19291947-c200-4579-8deb-e2641edb8359n%40googlegroups.com.