[DFTB-Plus-User] error in running MPI version

[Morteza Chehel Amirani]

Dear Balint

I eventually compiled both openmp and mpi versions of dftb+18.1  on the
cluster. The openmp worked fine, however, the mpi version gave me the
following error when running the same input file. I tried different ways to
run, however, it seems the compilation has some problems? several core.*
files are created and the simulations crashes without writing any further
outputs. Just wondering if you have any ideas on this? Thanks.



***  Parsing and initializing

Parser version: 5

Interpreting input file 'dftb_in.hsd'
--------------------------------------------------------------------------------
Reading SK-files:
  /home/amirani/opt/dftb+/slako/3ob-3-1/O-O.skf
  /home/amirani/opt/dftb+/slako/3ob-3-1/O-H.skf
  /home/amirani/opt/dftb+/slako/3ob-3-1/H-H.skf
Done.


Processed input in HSD format written to 'dftb_pin.hsd'

Starting initialization...
--------------------------------------------------------------------------------
srun: error: cdr774: tasks 0,3,5-6,16,18-19,27: Segmentation fault (core
dumped)
srun: Terminating job step 6033169.2
srun: error: cdr785: tasks 34,38,40,42,53,57,60-61: Segmentation fault
(core dumped)
slurmstepd: error: *** STEP 6033169.2 ON cdr774 CANCELLED AT
2018-03-12T17:45:50 ***
srun: error: cdr774: tasks 4,11,14,17,25,30-31: Segmentation fault (core
dumped)
srun: error: cdr785: tasks 32,35,44,46,49,51,58,62-63: Segmentation fault
(core dumped)
srun: error: cdr774: tasks 1,7-8,20,22,26,28: Segmentation fault (core
dumped)
srun: error: cdr785: tasks 33,36,41,47-48,52,54,56,59: Segmentation fault
(core dumped)
srun: error: cdr785: tasks 37,39,43,45,50,55: Segmentation fault (core
dumped)
srun: error: cdr774: tasks 9,21,29: Segmentation fault (core dumped)
srun: error: cdr774: tasks 2,10,12-13,15,23-24: Segmentation fault (core
dumped)

Sincerely,
Morteza
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