The ABINIT Users Mailing List ( CLOSED )

[BOTTIN Francois <francois.bottin@cea.fr>]

Dear Emmanuel,

Emmanuel Arras a écrit :
> Hi Francois
>  First, I'd like to thank you for the time you spend on this problem.
> Now concerning the problem itself, I'm surprised by the results of 
> Carl Greeff, since I only find this problem in parallel, and 
> especially with wfopttalg=4. Now this may indeed be a deeper problem 
> only revealed by my particular settings...
Yes it is. I have 3 or 4 different systems in my bag with strong 
troubles of convergence which behave better after the correction.
For your system, in the LOBPCG sequential mode, we recover the same 
convergence as the one obtained in CG.
So, I confirm, it does not depend on parallelism and ecutsm.
>  As for increasing nline, it works but at a cost of a computation time 
> 4 times greater per iteration (in the Fe_BCC case).
In the worst case, your calculation scales with a factor nline/4.  That 
means you use nline=16, isn't it. If yes, try nline=6.
>  Also you are talking about a track you have. Is that some kind of a 
> bug you found?
I don't know really if it's a bug. I'm in touch with Xavier, Gilles and 
Marc in order to solve (and understand) the problem.
I'll give you a patch as soon as the problem is solved.
> Thanks
>
> Emmanuel ARRAS
Regards,
Francois

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Francois Bottin                    tel: 01 69 26 41 73
CEA/DIF                            fax: 01 69 26 70 77
BP 12 Bruyeres-le-Chatel         email: Francois.Bottin@cea.fr
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