The ABINIT Users Mailing List ( CLOSED )

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

I think this kind of restart from WFK (i.e.: when the PW grid changes from
restart file to current calculations) is not implemented. The code 
should stop
with a clear error message, which has not been performed.

Indeed, in this kind of restart, you have to complete the first set of PW
(corresponding to the restart file) up to the new PW grid.

This is very hard to perform using a distribution/parallelisation over 
PW (paral_kgb 1).
If, in a first calculation, the PW {G^1} grid is distributed over 
processors
with a subset {G_ij^1} of PW on each one, and a second one {G^2}
with a subset {G_ij^2} of PW on each processor, {G_ij^1} is probably
not included in {G_ij^2} (for each processor).

An implementation would be to read the WFK in parallel, complete the PW 
coefficients of
the WFK file up to the new grid in sequential, then redistribute the PW 
and perform the
calculation in parallel using the new distribution/parallelisation.

Best regards,
Francois

Latévi Max LAWSON DAKU a écrit :
> Dear Abinit developers,
>
> I'm giving a try to Abinit-601. The compilation went fine.
> But, while trying to chain SCF calculations, a bug showed
> up on going from the first to the second dataset. Here is
> the tail of the output with the error message:
>
> <output>
> [..]
> -P-0000  hdr_check: WARNING -
> -P-0000   Restart of self-consistent calculation need translated 
> wavefunctions.
> -P-0000   Indeed, critical differences between current calculation and
> -P-0000   restart file have been detected in:
> -P-0000         * the plane-wave cutoff
> -P-0000 ===============================================================
> -P-0000  leave_test : synchronization done...
> kpgio: loop on k-points done in parallel
> -P-0000
> -P-0000  Subroutine Unknown:0:BUG
> -P-0000    Reading option of rwwf. One should have npw=npw1
> -P-0000   However, npw=  140, and npw1=  144.
> -P-0000
> -P-0000  leave_new : decision taken to exit ...
> </output>
>
>
> The involved routine is rwwf() in src/59_io_mpi/rwwf.F90.
> I've enabled parallelization with paral_kgb=1 et didn't used
> MPI I/O routine. I've attached the relevant part of my input.
>
>
> Best regards,
> Max
>
>
> P.S. Please find below the build information.
>
>
> === Build Information ===
>  Version       : 6.0.1
>  Build target  : x86_64_linux_gnu4.4
>  Build date    : 20100213
>
> === Compiler Suite ===
>  C compiler       : gnu4.4
>  CFLAGS           :  -g  -O2 -march=opteron
>  C++ compiler     : gnu4.4
>  CXXFLAGS         :  -g  -O2 -march=opteron
>  Fortran compiler : gnu4.4
>  FCFLAGS          : -O3 -funroll-loops -ffast-math -march=barcelona
>  FC_LDFLAGS       :
>
> === Optimizations ===
>  Debug level        : yes
>  Optimization level : standard
>  Architecture       : amd_opteron
>
> === MPI ===
>  Parallel build : yes
>  Parallel I/O   : no
>
> === Linear algebra ===
>  Library type  : abinit
>  Use ScaLAPACK : no
>
> === Plug-ins ===
>  BigDFT    : yes
>  ETSF I/O  : yes
>  LibXC     : yes
>  FoX       : no
>  NetCDF    : yes
>  Wannier90 : yes
>
> === Experimental features ===
>  Bindings            : no
>  Error handlers      : no
>  Exports             : no
>  GW double-precision : no
>  Macroave build      : yes


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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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