parallel version yambo give strange result

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If you have trouble compiling Yambo, please make sure to list:
(1) the compiler (vendor and release: e.g. intel 10.1)
(2) the architecture (e.g. 64-bit IBM SP5)
(3) if the problems occur compiling in serial/in parallel
(4) the version of Yambo (revision number/major release version)
(5) the relevant compiler error message
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Sheleon
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Joined: Tue Jun 12, 2012 9:02 am

parallel version yambo give strange result

Post by Sheleon » Sat May 03, 2014 2:45 pm

Hi, all
I compiled yambo code 3.4.1 with intel fortran and openmpi, the sequential version give the same results as in the spin-orbit tutorial. However the parallel version give very strange results, say, for the optical properties, it just print NaN for both Im and Re part of the dielectric tensor.
Any advice will be appreciate.


Sheleon
Phd student
Phys Department
Shanghai JiaoTong university, Shanghai, China.
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Daniele Varsano
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Re: parallel version yambo give strange result

Post by Daniele Varsano » Sat May 03, 2014 6:21 pm

Dear Sheleon,
please post the report file for both serial and parallel run and we will have a look.
Thanks,
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/
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Sheleon
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Joined: Tue Jun 12, 2012 9:02 am

Re: parallel version yambo give strange result

Post by Sheleon » Sun May 04, 2014 3:45 am

Dear Daniele,
Thanks for the reply,
here is the report file:
r-para_optics_bse.log
r-seq_optics_bse.log
I have a quick look, nothing diferent was found.
Thanks.

Sheleon
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Davide Sangalli
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Re: parallel version yambo give strange result

Post by Davide Sangalli » Sun May 04, 2014 7:14 am

Dear Sheleon,
it was a bug in the parallel version of yambo_kerr.

I've just relesed the bug-fix in the svn repository. If you downloaded yambo via svn just run 'svn up' and the code will update.

If you downloaded the tgz from qe-forge you need to open the file
src/pol_function/Dipole_transverse.F
and replace the line:
if(trim(global_gauge)=='velocity') call pp_redux_wait(DIP_P(:,:,:,:,i_spin))
with:
if(trim(global_gauge)=='velocity') call pp_redux_wait(DIP_P(:,:,:,ik,i_spin))

Best regards,
Davide
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
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Sheleon
Posts: 28
Joined: Tue Jun 12, 2012 9:02 am

Re: parallel version yambo give strange result

Post by Sheleon » Sun May 04, 2014 9:34 am

Dear Davide,
The new version indeed solve the problem.
Thank you very much.

Best Regards,
Sheleon
Phd student
Phys Department
Shanghai JiaoTong university, Shanghai, China.
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