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[Lallet François <francois.lallet@umontreal.ca>]

Dear Francois,

I followed the modifications you suggested and the problem is fixed now. 
Thank you very much for help.
Regards

Francois



-----Original Message-----
From: BOTTIN Francois [mailto:francois.bottin@cea.fr]
Sent: Fri 7/13/2007 3:13 AM
To: forum@abinit.org
Subject: Re: [abinit-forum] Value of ngfftdg(3) uncorrect
 
Dear Francois,

francois.lallet@umontreal.ca a écrit :
> Dear all,
>
> I tried to launch a band-fft job with npband=8 and npfft=4. I found the 
> following error in the log file:
>
>  npfft and npband           4           8
>  in initmpi_grid: me_fft and me_band are           0           0
>  in initmpi:me_fft, me_band are           0           0
>
>  getng is called for the coarse grid:
>  For input ecut=  1.500000E+01 best grid ngfft=      96      90      60
>        max ecut=  1.506396E+01
>  input values of ngfft(1) = 96 ngfft(2) = 96 ngfft(3) = 64 are alright and 
> will be used
>  getng: value of mgfft=      96 and nfft=      147456
>  getng: values of ngfft(4),ngfft(5),ngfft(6)      97      97      64
>  getmpw: optimal value of mpw=     959
>
>  getng is called for the fine grid:
>  For input ecut=  3.500000E+01 best grid ngfft=     150     128      90
>        max ecut=  3.530641E+01
>
>  getng : BUG -
>   The third dimension of the FFT grid, ngfft(3), should be  a multiple of 
> the number of processors for the FFT, nproc_fft.  However, ngfft(3)=   90 
> and nproc_fft=    4
>   Action : contact ABINIT group.
>
> .Delivered    1 WARNINGs and   1 COMMENTs to log file.
> -P-0000
> -P-0000  leave_new : decision taken to exit ...
> MPI: MPI_COMM_WORLD rank 0 has terminated without calling MPI_Finalize()
> MPI: aborting job
>   
I think your last dimension of ngfftdg  is not take into account because 
it is not a multiple of 2,3 and 5: 92=2^2*23.
Try to put ngfftdg(3)=96.
> but in my input file I wrote:
>
> ecut 15
> nband 584
> ngfft 96 96 64
>
> ngfftdg 152 128 92
>
> npband 8
> npfft 4
> pawecutdg 35
>
> in order to prevent such a mistake... But obviously the input for ngfftdg 
> was not read...
> Note that I had a similar mistake but for ngfft with another job (npband=8 
> and npfft=4)
> The log file:
>
>
>  npfft and npband           4           8
>  in initmpi_grid: me_fft and me_band are           0           0
>  in initmpi:me_fft, me_band are           0           0
>
>  getng is called for the coarse grid:
>  For input ecut=  1.500000E+01 best grid ngfft=      72      72     135
>        max ecut=  1.535428E+01
>
>  getng : BUG -
>   The third dimension of the FFT grid, ngfft(3), should be  a multiple of 
> the number of processors for the FFT, nproc_fft.  However, ngfft(3)=  135 
> and nproc_fft=    4
>   Action : contact ABINIT group.
>
> .Delivered    1 WARNINGs and   1 COMMENTs to log file.
> -P-0000
> -P-0000  leave_new : decision taken to exit ...
> MPI: MPI_COMM_WORLD rank 7 has terminated without calling MPI_Finalize()
> MPI: aborting job
>
>
> and the input file:
>
> ecut 15
> nband 384
>
> ngfft 72 72 136
>   
It may be the same error: 136=2^3*17
> ngfftdg 108 108 216
> npband 8
> npfft 4
> pawecutdg 35
>
>  
> Any idea?
> Thanks to all
>
> Francois 
>
>   
Please note the following point. If you want to DECREASE the ngfft or 
ngfftdg with respect to the computed ones,
you have also to decrease boxcutmin and bxctmindg.

Regards
Francois

-- 
##############################################################
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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