Runs failing on IBM BlueGene/P due to assertion error in build_core_hamiltonian_matrix

[Aron Ahmadia]

Dear CP2K Development Team,

I am a computational scientist at KAUST supporting researcher Thuat T
Trinh in Lyon.  We have attempted a CP2K Installation on our
supercomputer facilities and were able to validate a basic
installation linked against BLACS, ScaLAPACK, and FFTW.
Unfortunately, larger jobs are failing with the following stack trace:

>  **** Local logger file of mpi task      11 in communicator********
>  **** pid=     111 host=ionode111
>  **** file created by ****
>
>  ===== Routine Calling Stack =====
>
>             5 build_core_hamiltonian_matrix (forces)
>             4 qs_forces
>             3 velocity_verlet
>             2 qs_mol_dyn_low
>             1 CP2K
>  **** file created by ****

>  *** 15:42:09 ERRORL2 in qs_core_hamiltonian:build_core_hamiltonian_matrix  ***
>  *** processor     11  err=-300  condition FAILED at line 625               ***

I have not had time to physically inspect the code for the failed
assertion, and before I did so I wanted to raise this on the mailing
list to see if it is a known issue.

Thanks in advance,
Aron Ahmadia