The ABINIT Users Mailing List ( CLOSED )

[francois.lallet@umontreal.ca]

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


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

ngfftdg 108 108 216
npband 8
npfft 4
pawecutdg 35

 
Any idea?
Thanks to all

Francois