How to restart 'yambo -b'

Deals with issues related to computation of optical spectra in reciprocal space: RPA, TDDFT, local field effects.

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

marco.govoni
Posts: 35
Joined: Thu May 21, 2009 3:46 pm

Re: How to restart 'yambo -b'

Post by marco.govoni » Fri Nov 05, 2010 2:58 pm

Dear developers,
in order to let you understand the problem I ran a much more easier simulation (Silicon on a small kgrid), which shows that the RESTART procedure fails even for NOT large files.
http://rapidshare.com/files/429043386/ ... RT.tar.gz

It's just 21 MB large, don't panic.
You can find the SAVE folder (right after the setup), made with netcdf (so that you can run it also on your laptop Myrta!).
I ask you to run first yambo1.in, then yambo2.in and tell me what is wrong or if it works fine on your architecture.
Thanks!

Marco
Marco Govoni
Physics Department, University of Modena and Reggio Emilia (Italy)

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andrea marini
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Re: How to restart 'yambo -b'

Post by andrea marini » Fri Nov 05, 2010 3:59 pm

My God :roll: :roll: It really seems like I will nevere stabilize this part of the code. Indeed there was a bug in the definition of the restart file for multiple CPU's runs. Marco can you try to update the source (Revision 14) and try again ?

THX

Andrea
Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)

marco.govoni
Posts: 35
Joined: Thu May 21, 2009 3:46 pm

Re: How to restart 'yambo -b'

Post by marco.govoni » Fri Nov 05, 2010 4:45 pm

Thanks Andrea, now it works. (rev14)
Marco
Marco Govoni
Physics Department, University of Modena and Reggio Emilia (Italy)

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