[CP2K-user] [CP2K:15323] CP2K 8.1 on UBUNTU 20.04 with OpenMPI 3.1.6

[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





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-----Ursprüngliche Nachricht-----
Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Tiziano Müller
Gesendet: Montag, 10. Mai 2021 13:59
An: cp... at googlegroups.com
Betreff: Re: AW: [CP2K:15323] CP2K 8.1 on UBUNTU 20.04 with OpenMPI 3.1.6



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



On 5/10/21 1:27 PM, Dirk Buddensiek wrote:

> 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... at pc-m2.com<mailto:Dirk.Bu... at pc-m2.com>

> Web:   www.pc-m2.com<http://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.

> Privacy statement: Emails will be handled according to EU-DSGVO

> (Datenschutzgrundverordnung) Please consider the environment before printing this e-mail.

>

> -----Ursprüngliche Nachricht-----

> Von: cp... at googlegroups.com<mailto:cp... at googlegroups.com> <cp... at googlegroups.com<mailto:cp... at googlegroups.com>> Im Auftrag von

> Tiziano Müller

> Gesendet: Montag, 10. Mai 2021 11:57

> An: cp... at googlegroups.com<mailto:cp... at googlegroups.com>

> Betreff: Re: [CP2K:15321] CP2K 8.1 on UBUNTU 20.04 with OpenMPI 3.1.6

>

> 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... at pc-m2.com<mailto:Dirk.Bu... at pc-m2.com> <mailto:Dirk.Bu... at pc-m2.com>

>> Web: www.pc-m2.com<http://www.pc-m2.com> <http://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./

>>

>> /Privacy statement: Emails will be handled according to EU-DSGVO

>> (Datenschutzgrundverordnung)/

>>

>> */_Please consider the environment before printing this e-mail._/*

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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<http://www.chem.uzh.ch>

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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<http://www.chem.uzh.ch>

tiziano... at chem.uzh.ch<mailto:tiziano... at chem.uzh.ch>



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