How to disable HDF5 in yambo5 configuration

You can post here problems arising when using the latest 5.0 reslease of Yambo. Issues as parallelization strategy, performance issues and other technical aspects realted to the new release.

Moderators: Davide Sangalli, andrea marini, Daniele Varsano, andrea.ferretti, myrta gruning, Conor Hogan

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jasonhan0710
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Location: China

Re: How to disable HDF5 in yambo5 configuration

Post by jasonhan0710 » Sat Nov 27, 2021 4:17 am

Dear Daniele,

Thanks for your help!

After I recompile yambo on a different machine, the problem was fixed. :D

Best,
Jason
Jason Han

Department of Physics
National University of Defense Technology
Hunan, China

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Daniele Varsano
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Re: How to disable HDF5 in yambo5 configuration

Post by Daniele Varsano » Sat Nov 27, 2021 8:58 am

Dear Jason,
good to know. It is clear that there was a problem with the compilation in that machine environment, but it is not clear what exactly triggered the issue.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

andrea.ferretti
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Re: How to disable HDF5 in yambo5 configuration

Post by andrea.ferretti » Sat Nov 27, 2021 11:04 am

Dear Jason,

I also don't see any clear problem in your setup.
As a word of caution:
* in the past we have see problems (code miscompilation) using Intel 2019 compilers (especially early versions).
* For instance, currently I am using 2019.1.0.166 and it works
* Nevertheless, in your case I would at least try with a different compiler to see if the problem is still there or not.
Do you have access to any newer version of the intel compiler or to any installation of gfortran (7.x, 9.x, 10.x) ?

Andrea
Andrea Ferretti, PhD
CNR-NANO-S3 and MaX Centre
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322; Skype: andrea_ferretti
URL: http://www.nano.cnr.it

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jasonhan0710
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Re: How to disable HDF5 in yambo5 configuration

Post by jasonhan0710 » Sat Dec 04, 2021 11:09 am

Dear Andrea,

Thank you!

I will try to use another version of gfortran and Intel compilers to recompile the code. Hope to solve this problem soon :D

Best,
Jason
Jason Han

Department of Physics
National University of Defense Technology
Hunan, China

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jasonhan0710
Posts: 43
Joined: Wed Dec 23, 2020 6:48 am
Location: China

Re: How to disable HDF5 in yambo5 configuration

Post by jasonhan0710 » Mon Dec 06, 2021 7:58 am

Dear Daniele and Andrea,

Thank you for your advice. After gcc and gfortran updated form 4.5 to 7.2, the "NaN" disappeared in GW calculation. Maybe yambo-5.0 doesn't work well with the old version of gfortran.

Best,
Jason
Jason Han

Department of Physics
National University of Defense Technology
Hunan, China

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