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Failure of 12 tests for Dalton installation with intel

Posted: 18 Jun 2015, 13:52
by Evg
Dear Experts of Dalton,

My installation of Dalton has not passed severel (12) tests, namely:

163 - dpt_h2s (Failed)
201 - cc_fop_drw2e (Failed)
217 - cc_energy_triplesdirect (Failed)
218 - cc_energy_triplesdirect2 (Failed)
341 - r12_damped_herdir (Failed)
352 - r12_loc (Failed)
354 - r12_orb (Failed)
355 - r12_cabs (Failed)
409 - ccsdr12_be (Failed)
413 - dpt_hf (Failed)
417 - dpt_hbr (Failed)
419 - dpt_h2s_ff (Failed)

I wonder how critical it can be. The failure of these tests very likely relate to the
use of the intel compiler, as the installation with gfortran does not experience these
problems, all test pass OK.

Details of the installation with the intel compiler:

Intel 13.1.3, mkl 11.1.4

./setup --int64 --fc=ifort --cc=icc --cxx=icpc --mkl=parallel

(I need the option --int64 as more than 16GB of memory is intended to be used).

I will appreciate very much your response!

With best wishes,
Evgeniy

Re: Failure of 12 tests for Dalton installation with intel

Posted: 19 Jun 2015, 08:32
by bast
dear Evgeniy,

some tests can fail on certain compilers. and although we try hard, it is almost impossible to assure
that all tests pass on all archs/compilers for a code of this size.
anyway - i would do two things now: you can check why the tests failed [*]
or you can focus on the tests that cover the functionality that you are after
and be reasonably confident if those are fine. if you are unsure which tests
best cover the functionality that you are interested in, then we can help
you with that.
best greetings,
radovan

[*] logs are written to build/Testing and build/test*. it may not be always clear why they fail from the logs
for "older" tests.
we are aware that the logs for our older test frameworks are sometimes not clear or overwhelming and are in the process
of migrating to a new testing scheme where this will become easier.