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test errors on 12,13,14,79, 423, 430, 444, 486, 487, 488, 491, 492, 493 [SOLVED]

Posted: 28 Sep 2018, 08:40
by etorres
Hi everybody,

I am installing Dalton in a Ubuntu 16.04.5 LTS (GNU/Linux 4.15.0-34-generic x86_64). I am using cmake version 3.12.2, GNU Fortran (Ubuntu 5.4.0-6ubuntu1~16.04.10) 5.4.0, Python 2.7.12.
I had no problem with built nor make. I built with:
./setup --fc=gfortran --cc=gcc --cxx=g++
But when I run the test (ctest -j), I get error on tests 12, 13, 14, 79, 423, 430, 444, 486, 487, 488, 491, 492, 493. I attach the "LastTest.log" file for details.
So my questions are, why are these test failing? how can I fix it? Is it critical for using the program?

Thank you in advance

Re: test errors on 12,13,14,79, 423, 430, 444, 486, 487, 488, 491, 492, 493

Posted: 28 Sep 2018, 09:19
by magnus
Which version of Dalton are you using?

Re: test errors on 12,13,14,79, 423, 430, 444, 486, 487, 488, 491, 492, 493

Posted: 28 Sep 2018, 13:09
by etorres
magnus wrote:
28 Sep 2018, 09:19
Which version of Dalton are you using?
I have installed Dalton2018.alpha (2018). I downloaded these files by the command

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sudo git clone --recursive https://gitlab.com/dalton/dalton.git

Re: test errors on 12,13,14,79, 423, 430, 444, 486, 487, 488, 491, 492, 493

Posted: 28 Sep 2018, 13:22
by magnus
Ok, in that case there are some tests that fail. Some because the tests aren't good (DFT with dispersion corrections), meaning that the functionality works, but for the others I'm not sure. In general, I would recommend that you use the latest release version for production calculations. You can switch to the latest release branch by:

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git checkout release/2016

Re: test errors on 12,13,14,79, 423, 430, 444, 486, 487, 488, 491, 492, 493

Posted: 02 Oct 2018, 08:47
by etorres
Thank you Magnus
It solved the previous errors but some new appeared:
The following tests FAILED:
327 - pehf_iter (Failed)
328 - pehf_direct (Failed)
329 - pehf_gspol (Failed)
330 - pehf_isopol (Failed)
331 - pehf_zero (Failed)
332 - pehf_damp (Failed)
333 - pehf_restart (Failed)
336 - pehsrohf_wft (Failed)
337 - perohf_alpha (Failed)
343 - pehf_nomb (Failed)
345 - pemcscf (Failed)
346 - pesoppa_excit (Failed)
348 - qfit_hf_moments (Failed)
467 - benchmark_eri_adz (Timeout)
468 - benchmark_eri_adzs (Timeout)
469 - benchmark_eri_atzs (Failed)
472 - benchmark_her_adz (Timeout)
473 - benchmark_her_adzs (Timeout)
474 - benchmark_her_atzs (Timeout)
Errors while running CTest

Re: test errors on 12,13,14,79, 423, 430, 444, 486, 487, 488, 491, 492, 493

Posted: 02 Oct 2018, 09:04
by magnus
Sorry, I forgot to mention that after you've switched branch, you will need to update the submodules, i.e.

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git checkout release/2016
git submodule update
and then you are ready to redo the setup and compile. Also I would not worry about the benchmark_* tests and, in fact, I would just skip them.

Re: test errors on 12,13,14,79, 423, 430, 444, 486, 487, 488, 491, 492, 493

Posted: 04 Oct 2018, 07:54
by etorres
Thank you very much magnus. Now all of the tests passed. Only the benchmark_* (467-474) failed or were timeout, but as you indicate me, I will not worry about that