The ABINIT Users Mailing List ( CLOSED )

[TORRENT Marc <marc.torrent@cea.fr>]

Following new forum rules, a reply is there: 
http://forum.abinit.org/viewtopic.php?f=9&t=242

Marc Torrent

Le 15.04.2010 22:37, Eric J. Walter a écrit :
> Hi,
>
> I have been doing some calculations with using the parallel
> abinit, specifically, I can't get my wavefunctions to written to disk
> for some band and band/fft parallel jobs.  This only occurs beyond a
> certain system size.  For instance, a 2x2x2 supercell of rutile writes
> to disk correctly with both v5.8.4p and v6.0.3.  Once I go to 2x2x3 or
> larger, v5.8.4p exits with only a tiny fraction of the WFK file written
> and v6.0.3 hangs after this same tiny fraction is written to disk.
> (This happens when I run in a global parallel filespace (a PVFS 
> directory)
> or when I run in directories local to each node.)
>
> I have tried two versions of the Intel compilers (11.1 and 10.1) and two
> verisons of openmpi (1.3.2 and 1.2.5).  Here is my configure statement:
>
> ./configure  CC=mpicc FC=mpif90 
> --with-linalg-libs='-L/share/apps/intel/Compiler/11.1/069/mkl/lib/em64t/ 
> -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lguide -lpthread -lm'  
> --with-scalapack-libs='-L/share/apps/intel/Compiler/11.1/069/mkl/lib/em64t/ 
> -lmkl_scalapack' --enable-64bit-flags --enable-mpi  --with-mpi-level=2 
> --enable-mpi-io
>
> Here are the parallel parts of my input file:
>
>  paral_kgb 1
>  npfft 1
>  npband 16
>  npkpt 1
>  wfoptalg 14 # I have also tried '4'
>  fft_opt_lob 2
>  fftalg 401
>  accesswff 1
>
>
> Has anyone else had this problem and found away around it?
>
> Thanks,
>
> Eric J. Walter
> Department of Physics
> College of William and Mary