[DFTB-Plus-User] test suit tagdiff.log missmatch or possible bug

[lyuben]

Hi all,

I have troubles performing the tests after successful configuration and 
compilation of dftb+ using cmake (v3.18).

* platform: intel
* compiler: ifort, mpiifort (intel oneAPI/2021.4.0) including mkl and 
scalapack libraries

*configuration:
  cmake -DWITH_MPI=TRUE -DTEST_MPI_PROCS=8 -B _build
* compilation
  cmake --build _build

* tests
  cd _build
  ctest --output-on-failure

$OUTPUTBEGIN
Test project /path/to/_build
     Start 1: api_resetspecies_NaCl
1/6 Test #1: api_resetspecies_NaCl ...............   Passed    0.84 sec
     Start 2: api_mpisubgrids
2/6 Test #2: api_mpisubgrids .....................   Passed    1.98 sec
     Start 3: dftb+_derivatives/C60+
3/6 Test #3: dftb+_derivatives/C60+ ..............   Passed    0.86 sec
     Start 4: dftb+_derivatives/CH4_kpt_freq
4/6 Test #4: dftb+_derivatives/CH4_kpt_freq ......***Failed    0.46 sec
derivatives/CH4_kpt_freq:        TODO.

==============================================================================
TEST SUMMARY
------------------------------------------------------------------------------
Match:
     None

Not run:
     derivatives/CH4_kpt_freq
------------------------------------------------------------------------------
Status: FAIL
------------------------------------------------------------------------------
Details in:
/path/to/_build/test/app/dftb+/stderror.log
/path/to/_build/test/app/dftb+/tagdiff.log
==============================================================================

     Start 5: dftb+_spinorbit/As4S4
5/6 Test #5: dftb+_spinorbit/As4S4 ...............   Passed    0.60 sec
     Start 6: dftb+_scc/SiC64+V_dynforce_groups
6/6 Test #6: dftb+_scc/SiC64+V_dynforce_groups ...   Passed    1.15 sec

83% tests passed, 1 tests failed out of 6

Total Test time (real) =   5.90 sec

The following tests FAILED:
           4 - dftb+_derivatives/CH4_kpt_freq (Failed)
Errors while running CTest
$OUTPUTEND

I have a failure for test case derivatives/CH4_kpt_freq and details 
about the failure in /path/to/_build/test/app/dftb+/stderror.log and 
/path/to/_build/test/app/dftb+/tagdiff.log.

How ever the content of these files have nothing to do with 
derivatives/CH4_kpt_freq test case but it contains information about 
scc/SiC64+V_dynforce_groups test case!?

/path/to/_build/test/app/dftb+/tagdiff.log
$BEGIN
======= scc/SiC64+V_dynforce_groups =======
orbital_charges      element              1.2509993041476264e-11      OK 

forces               element              2.3415106659152585e-12      OK 

cell_volume          element              0.0                         OK 

stress               element              3.4250217679360206e-15      OK 

mermin_energy        element              5.968558980384842e-13       OK 

end_coords           element              0.0                         OK 

$END

Best regards
Lyuben