Segmentation Fault when running DEC with LSDALTON

[jgamez]

Dear all,

I have just compiled LSDALTON with:

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export MATH_ROOT=/opt/intel/mkl
./setup --mpi -DENABLE_DEC=ON
cd build
make -j 4

what produces the lsdalton.x binary. When running the tests, with:

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export DALTON_TMPDIR=$USER/scratch
export DALTON_NUM_MPI_PROCS=4

I got some error calls, most of them in the DEC module:

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1 - SCALAPACK/linsca_energy_PDMM (Failed)
210 - dectests/decmp2_energy (Failed)
216 - dectests/fullmp2_energyCC (Failed)
218 - dectests/fullcc2 (Failed)
219 - dectests/fullccsd_4 (Failed)
224 - dectests/decrimp2 (Failed)
228 - dectests/snoopmp2 (Failed)
229 - dectests/snoopmp2_ghost (Failed)
231 - dectests/fullccsd_restart (Failed)
232 - dectests/decmp2_gradient_debug (Failed)
233 - dectests/ccsd_counterpoise (Failed)
240 - dectests/fullmp2_local_f12 (Failed)
241 - dectests/fullccsd_f12 (Failed)
247 - dectests/fullccsd_3 (Failed)
248 - dectests/fullccsd_2 (Failed)
262 - dectests/fullccsd_5 (Failed)
263 - dectests/fullccsd_6 (Failed)
264 - dectests/fullccsdpt (Failed)
265 - dectests/fullccsdpt_abc (Failed)
277 - dectests/fullccsd_debug_mult (Failed)
280 - dectests/rpa_rsh (Failed)
282 - dectests/fullccsd_0 (Failed)
287 - dectests/fullccsdpt_print (Failed)
288 - dectests/fullccsdpt_abc_print (Failed)

I entered of those test runs, fullccsd_6 in particular, and the problem was due to a segmentation fault produced after the orbital localisation. To check that that wasn't produced by the number of cores, I rerun that calculation with:

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 ../../../lsdalton -N 6 -omp 2 fullccsd_6 FH

obtaining the same result.

I attach all the input/outputs of the calculation.

Do you have any suggestion about the origin of the problem?

Thanks a lot for your help.

Cheers