CP2K 8.1 on UBUNTU 20.04 with OpenMPI 3.1.6

[Dirk Buddensiek]

Dear all,

got a problem when building CP2K 8.1 on an UBUNTU workstation using OPenMPI 3.1.6. No parallel build was performed. Got only the ssmp-exe/sdbg-exe. Interestingly the build in a cluster environment using OPenMPI 3.1.4 finished successfully (CP2K.popt, CP2K.psmp)

Would be fine to get any idea what could be the reason. (make command: make -j ARCH=local VERSION=“pdbg popt sopt ssmp psmp sdbg“)

Kind regards

Dirk

 

 

PS: A former build of CP2K-6.1 on the same workstation (UBUNTU 18.04) run successfully. CP2K.popt and psmp have been build.

 

 

 

Dr. Dirk Buddensiek

[PCM²] Project & Change Management

 

 

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[Tiziano Müller]

Hi Dirk,

without a full build log one can only speculate.
The output generated by the following should give more insight:

make -j ARCH=local VERSION="pdbg popt sopt ssmp psmp sdbg" |& tee
build.out

Best,
Tiziano

On 5/10/21 11:33 AM, Dirk Buddensiek wrote:
> Dear all,
>
> got a problem when building CP2K 8.1 on an UBUNTU workstation using
> OPenMPI 3.1.6. No parallel build was performed. Got only the
> ssmp-exe/sdbg-exe. Interestingly the build in a cluster environment
> using OPenMPI 3.1.4 finished successfully (CP2K.popt, CP2K.psmp)
>
> Would be fine to get any idea what could be the reason. (make command:
> make -j ARCH=local VERSION=“pdbg popt sopt ssmp psmp sdbg“)
>
> Kind regards
>
> Dirk
>

> PS: A former build of CP2K-6.1 on the same workstation (UBUNTU 18.04)
> run successfully. CP2K.popt and psmp have been build.
>

> *Dr. Dirk Buddensiek*

>
> [PCM²] Project & Change Management
>
> Telephone: +49 (0) 40 528 77 891
> Mobile: +49 172 45 00 348
> Voice mail/Fax: +49 (0)3222 240 740 8

> E-mail: Dirk.Bu...@pc-m2.com <mailto:Dirk.Bu...@pc-m2.com>
> Web: www.pc-m2.com <http://www.pc-m2.com/>
>
> /Please note: The information contained in this message may be legally

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--
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano...@chem.uzh.ch

[Dirk Buddensiek]

Hi Tiziano,
please find enclosed the make-log.
Kind regards
Dirk



Dr. Dirk Buddensiek

[PCM²] Project & Change Management
 
 
Telephone: +49 (0) 40 528 77 891
Mobile: +49 172 45 00 348
Voice mail/Fax: +49 (0)3222 240 740 8
E-mail: Dirk.Bu...@pc-m2.com

Web:   www.pc-m2.com

Please note: The information contained in this message may be legally privileged and confidential and protected from disclosure. If the reader of this message is not the intended recipient, you are hereby notified that any unauthorised use, distribution or copying of this communication is strictly prohibited. If you have received this communication in error, please notify us immediately by replying to the message and deleting it from your computer. Thank You.

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-----Ursprüngliche Nachricht-----
Von: cp...@googlegroups.com <cp...@googlegroups.com> Im Auftrag von Tiziano Müller
Gesendet: Montag, 10. Mai 2021 11:57
An: cp...@googlegroups.com
Betreff: Re: [CP2K:15321] CP2K 8.1 on UBUNTU 20.04 with OpenMPI 3.1.6

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[Tiziano Müller]

Hi Dirk,

ok, it seems like a parallel build error, although we have support
parallel builds for ages. Can you see whether changing the call to

make -j ARCH=local VERSION="pdbg ssmp psmp sdbg"

or only running

make -j ARCH=local VERSION="psmp"

works?

As per the release notes we do not support `popt` and `sopt` builds
anymore, meaning that OpenMP is now a hard-dependency. For backwards
compatibility we provide a symlink `cp2k.popt -> cp2k.psmp` and
`cp2k.sopt -> cp2k.ssmp`, such that when calling a `cp2k.psmp` via a
symlink `cp2k.popt` it will internally set `OMP_NUM_THREADS=1`.

Best,
Tiziano

[Dirk Buddensiek]

Hi Tiziano,

thanks a lot for your fast support. Strange things happen sometimes. After cleaning the cp2k-8.1/arch directory manually and rebuilding the complete stuff step by step with make -j ARCH=local VERSION="pdbg ssmp psmp sdbg" the exe´s have been build completely 😊 Just runnning a test.

Kind regards

Dirk

 

 

 

Dr. Dirk Buddensiek

[PCM²] Project & Change Management

 

 

Telephone: +49 (0) 40 528 77 891

Mobile: +49 172 45 00 348

Voice mail/Fax: +49 (0)3222 240 740 8

E-mail: Dirk.Bu...@pc-m2.com

Web:   www.pc-m2.com

Please note: The information contained in this message may be legally privileged and confidential and protected from disclosure. If the reader of this message is not the intended recipient, you are hereby notified that any unauthorised use, distribution or copying of this communication is strictly prohibited. If you have received this communication in error, please notify us immediately by replying to the message and deleting it from your computer. Thank You.

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-----Ursprüngliche Nachricht-----
Von: cp...@googlegroups.com <cp...@googlegroups.com> Im Auftrag von Tiziano Müller

Gesendet: Montag, 10. Mai 2021 13:59
An: cp...@googlegroups.com
Betreff: Re: AW: [CP2K:15323] CP2K 8.1 on UBUNTU 20.04 with OpenMPI 3.1.6

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/66b34d59-48df-94ef-fe47-1476c4bb67bb%40chem.uzh.ch.