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easybuilders / easybuild-easyblocks

Collection of easyblocks that implement support for building and installing software with EasyBuild.
https://easybuild.io
GNU General Public License v2.0
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problems with psmp build of CP2K #1714

Open eta000 opened 5 years ago

eta000 commented 5 years ago

Hi all. There is something wrong with the cp2k setup causing psmp not to work. The main reason seems to be an incorrect hardcoded test for allowing threading in the src/pw/fft/fft_lib.F file in cp2k source. A workaround is to compile with FFTW libs linked before the mkl-libs in "arch" file. I am trying to discover where to manipulate this in the cp2k.py block with no luck so far.

boegel commented 5 years ago

@eta000 Any updates?

@wpoely86 Any idea on this?

eta000 commented 5 years ago

I am investigating. There are some more issues related to optimization.

I am ping-ponging with CP2K developers on psmp issues.

Et.

Fra: Kenneth Hoste notifications@github.com Svar til: easybuilders/easybuild-easyblocks reply@reply.github.com Dato: onsdag 08. mai 2019 10:00 Til: easybuilders/easybuild-easyblocks easybuild-easyblocks@noreply.github.com Kopi: Espen Tangen espen.tangen@uit.no, Mention mention@noreply.github.com Emne: Re: [easybuilders/easybuild-easyblocks] cp2k easyblock (#1714)

@eta000https://github.com/eta000 Any updates?

@wpoely86https://github.com/wpoely86 Any idea on this?

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHubhttps://github.com/easybuilders/easybuild-easyblocks/issues/1714#issuecomment-490389175, or mute the threadhttps://github.com/notifications/unsubscribe-auth/ADTDD5UFWWFZ4TCJ7D4IAPLPUKCBZANCNFSM4HLPKOUQ.

wpoely86 commented 5 years ago

I also had a lot of issue with the psmp build. If I build it (with foss/2018b toolchain) by hand using EB dependencies, all tests but 1 pass. With the intel toolchain it's a disaster. Their site says intel 18.0.1 should not work but 18.0.3. In my experience it's the other way around. Currently I'm avoid icc/ifort. With GCC it works much better. I've resorted to the gimkl toolchain (GCC+MKL+Intel MPI). Still not all tests pass but the number of fails is pretty limited. I will try to open a PR with my changes to the easyblock.

eta000 commented 5 years ago

Disaster is the right word indeed.

Et.

Fra: wpoely86 notifications@github.com Svar til: easybuilders/easybuild-easyblocks reply@reply.github.com Dato: onsdag 08. mai 2019 10:19 Til: easybuilders/easybuild-easyblocks easybuild-easyblocks@noreply.github.com Kopi: Espen Tangen espen.tangen@uit.no, Mention mention@noreply.github.com Emne: Re: [easybuilders/easybuild-easyblocks] cp2k easyblock (#1714)

I also had a lot of issue with the psmp build. If I build it (with foss/2018b toolchain) by hand using EB dependencies, all tests but 1 pass. With the intel toolchain it's a disaster. Their site says intel 18.0.1 should not work but 18.0.3. In my experience it's the other way around. Currently I'm avoid icc/ifort. With GCC it works much better. I've resorted to the gimkl toolchain (GCC+MKL+Intel MPI). Still not all tests pass but the number of fails is pretty limited. I will try to open a PR with my changes to the easyblock.

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHubhttps://github.com/easybuilders/easybuild-easyblocks/issues/1714#issuecomment-490394952, or mute the threadhttps://github.com/notifications/unsubscribe-auth/ADTDD5V7O76GAJO6WA7TMNTPUKEJJANCNFSM4HLPKOUQ.