[DFTB-Plus-User] DFTB+MPI-NEGF on SLURM

[Alessandro Pirrotta]

Dear DFTB+ users,

I am having a problem running the DFTB+ on SLURM.
When I am connected to the front end of my account in my university
computer cluster, the executable runs correctly: I have run the test and
only 2 tests failed
(
======= spinorbit/EuN =======
electronic_stress    element              0.000101791078878           Failed
stress               element              0.000101791078878
Failed
)

When I submit a job with SLURM and I execute normally ./dftb+ I get a MPI
error (see below).
If I run "mpi -n 1 dftb+" the job runs correctly over a node and a single
core.
*How do I run dftb+ over a single node, using n cores?*

[bhc0141:20956] [[64086,1],0][grpcomm_pmi_module.c:398:modex]
PMI_KVS_Commit failed: Operation failed
--------------------------------------------------------------------------
It looks like MPI_INIT failed for some reason; your parallel process is
likely to abort.  There are many reasons that a parallel process can
fail during MPI_INIT; some of which are due to configuration or environment
problems.  This failure appears to be an internal failure; here's some
additional information (which may only be relevant to an Open MPI
developer):

  orte_grpcomm_modex failed
  --> Returned "Error" (-1) instead of "Success" (0)
--------------------------------------------------------------------------
[bhc0141:20956] *** An error occurred in MPI_Init
[bhc0141:20956] *** on a NULL communicator
[bhc0141:20956] *** Unknown error
[bhc0141:20956] *** MPI_ERRORS_ARE_FATAL: your MPI job will now abort
--------------------------------------------------------------------------
An MPI process is aborting at a time when it cannot guarantee that all
of its peer processes in the job will be killed properly.  You should
double check that everything has shut down cleanly.

  Reason:     Before MPI_INIT completed
  Local host: bhc0141
  PID:        20956
--------------------------------------------------------------------------

Kind regards,
Alessandro

*Alessandro Pirrotta*
PhD student



*Faculty of Science*
Department of Chemistry &
Nano-Science Center
University of Copenhagen
Universitetsparken 5, C321
2100 Copenhagen Ø
Denmark

DIR +45 21 18 11 90
MOB +45 52 81 23 41

alessandro.pirrotta at chem.ku.dk

alessandro.pirrotta at gmail.com

www.ki.ku.dk
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