[Wien] Large cell instgen_lapw : word too long

[Chouaib AHMANI FERDI]

Thank you for the feedback.

Indeed, I have installed prior to the parallel studio the openmpi library,
but then I compiled FFTW3 with intelmpi I guess since I entred :
export CC="icc -m64"
export MPICC="mpiicc -m64"
export F77="ifort -mcmodel=large"
./configure --prefix=/usr/local/fftw --enable-mpi --enable-threads
make
sudo make install

after that I compiled wien2k packages using ifort, icc and mpiifort in the
parallel configuration, I also selected blacs provided by intel:
libmkl_blacs_intelmpi_lp64 and scalapack
the compilation has completed refering to no error.

Do you think Openmpi previously installed may have interfered ? well I will
try to remove Openmpi, recompile FFTW3 and wien2k and let you know of the
outcome.

Faithfully,

On Fri, Nov 10, 2017 at 7:41 PM Gavin Abo <gsabo at crimson.ua.edu> wrote:

> That error message looks like it might be from Open MPI:
>
> https://github.com/open-mpi/ompi/issues/3380
>
> Meaning, if you intended to compile with intelmpi, it looks like you may
> have something compiled incorrectly with Open MPI instead of with
> intelmpi.  Did you use the right blacs library in the parallel compiler
> settings in siteconfig for intelmpi?  Did you compile FFTW3 with intelmpi?
> On 11/10/2017 8:26 AM, Chouaib AHMANI FERDI wrote:
>
> Dear all,
>
> Thank you for the replies.
>
> I installed intel parallel studio 2017, which contains a fortran compiler,
> MKL, Scalapack, blacs, intelmpi, then I configured FFTW3 so that F77
> compiler is ifort and enabled mpi. After that i compiled the wien2k
> programs with no error in sight, so far so good.
>
> I wanted now to test it on a 4 cores machine Corei3 (I did not want to
> risk anything with the program already installed in the 32 cores shared
> memory machine).
> I set 10 kpoints (3 inequivalent atoms for the test) which left me with
> klist = 1
> I set .machines file like so :
> 1:localhost:2     #so that 2 cores would take the job
>
> The SCF stops with this error in the dayfile :
>
> running LAPW1 in parallel mode (using .machines)
> 1 number_of_parallel_jobs
>        localhost localhost(1)---------------------------------
> Primary job terminated normally, but 1 process returned a non-zero exit
> code.. Per user-direction, the job has been aborted.-----------
> ---------
> mpirun detected that one or more processes exited with non-zero status,
> thus the job to be terminated. The first process to do so was:
>
>      Exit code: 127
> ...
> LAPW2 crashed!
>
> FYI : I tried the OMP_NUM_THREADS=2 and it worked ~ 189 % CPU
> But giving 1 kpoint job to 2 cores has not.
>
> I red all the mailing list I could find about this subject but none of
> them really helped.
>
> May someone point out where is the problem ?
>
> Faithfylly,
>
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-- 
AHMANI FERDI Chouaïb
"Laboratoire Matériaux Nanomatériaux Nanomagnétisme
  et Enseignement des Sciences"
Ecole Normale Supérieure
Université Mohammed V, Rabat.
Tel : +212 6 94 59 57 60
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