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[DORADO Boris Thésard <boris.dorado@cea.fr>]

Dear all,

 

I Think I’m encountering the same issue with my calculations. I’m using Abinit 6 and the Parallel I/O is activated, as well as the parallelization over bands, kpoints and g-vectors.

 

As in Max’s case, I couldn’t go through the first output either after setting accesswff=1. The calculation was kind of idle after (or while?) writing the wave functions. If I do not use accesswff=1, the calculation finishes properly, the wave function file is written but restarting from it does not work.

 

Best regards

 

Boris

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Boris Dorado
CEA, DEN, DEC, Centre de Cadarache
Laboratoire des Lois de Comportement du Combustible, Bâtiment 130
13108 Saint-Paul-lez-Durance, France
Tel : +33 - (0)4 42 25 61 93
Fax : +33 - (0)4 42 25 32 85
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De : Latévi Max LAWSON DAKU [mailto:Max.Lawson@unige.ch]
Envoyé : mercredi 17 février 2010 10:06
À : forum@abinit.org
Objet : Re: [abinit-forum] Abinit-601, BUG: chaining calculations, npw != npw1

 

On 16. 02. 10 10:10, TORRENT Marc wrote:

Dear Max

Dear Marc,

Many thanks for your kind e-mail.

I see this statement in your output file:
" Parallel I/O   : no"

If you want to perform WFK reading/writing with paral_kgb=1 enabled, the use of "parallel IO" is mandatory.
But I don't understand why the code does not complain about it (there should be a message saying: MPI-IO is needed for IO with paral_kgb=1).
The message was present in previous versions of the code.

I've had a look at the output. You are right: the message is still present.
I previously missed it by focussing on the "BUG" message.

I did recompile with "--enable-mpi-io" and since it proved still impossible
to chain the calculations, I didn't go through the first output.


Best regards,
Max

So, you MUST compile with "--enable-mpi-io" ; then the keyword accesswff will be automatically set to 1 to activate parallel-io.

Marc Torrent
CEA-Bruyeres-le-Chatel - France



Le 02/14/10 11:19, 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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Latevi Max LAWSON DAKU

Universite de Geneve - Sciences II

30, quai Ernest-Ansermet  

CH-1211 Geneve 4 

Switzerland 

Tel: (41) 22/379 6548 ++ Fax: (41) 22/379 6103

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