The ABINIT Users Mailing List ( CLOSED )

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

Dear Deyu Lu,
You're right. The Band/FFT parallelization is not yet available in the 
framework of non-self-consistent calculations.
Sorry, this point is not documented. Moreover, there is no check of 
input variables.
This feature is under development in our lab and will be available as 
soon as possible.
Regards
Francois

deyulu@yahoo.com a écrit :
> Dear Abinit users:
>      This is partially mentioned in my previous post, but I feel that it is better to put the discussion under a proper subject. I was testing the band/fft parallelisation in version 5.4.3 on a powerpc-ibm-aix5.2.0.0 machine (the hostname.ac and input file are listed below). I was able to run the test case 
> t_bandfft.in and also cases within SCF mode. Then the job crashed when I tried to run non-self-consistent calculations with iscf=-2. In the log files, I found that the convergence was reached/nearly reached, and then the job crashed. Depending on the input, I got two types of error messages. 
>
> 1. npband 4 npfft 1:  Segmentation fault
> 2. npband m npfft n(n>1) : 
> -P-0000  prep_fourwf: BUG -
> -P-0000   ndatarecv******** /= dimtabs ********
> -P-0000
> -P-0000  leave_new : decision taken to exit ...
>
>      Does someone know how to fix it?
>      Thanks
>      Deyu Lu
>   


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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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