[Wien] Large cell instgen_lapw : word too long

[Gavin Abo]

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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