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

[Bálint Aradi]

Dear Lyuben,

thank you for pointing this out. Actually, those were two little bugs in 
our test systems you encountered. The code itself seems to be OK on your 
system.

The first bug was in the list of test files (as the 
derivatives/CH4_kpt_freq test case is too small for running with 8 
processes), the second in our ancient test-driver, which produced 
confusing/wrong output (as the two files it reported always contained 
the result of the last test case only...).

I've fixed both issues in https://github.com/dftbplus/dftbplus/pull/1192 
it will be soon merged into main.

Best regards,

Bálint

On 13.02.23 14:50, lyuben wrote:
> 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
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> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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