[QE-users] [SUSPECT ATTACHMENT REMOVED] Floating underflow in QE6.4.1 under Linux when running examples

[Paolo Giannozzi]

The warning messages can be safely ignored.

Paolo

On Wed, Oct 23, 2019 at 8:16 PM Matthew Marcus <mamarcus at lbl.gov> wrote:

> First, I'd like to apologize in advance for any violations of
> mailing-list etiquette.  I'm new to the mailing list and to QE.
> I've  been running through the examples in PW and XSpectra.  In the
> PW/examples folder, the following examples result in sets of warnings
> like these:
> Note: The following floating-point exceptions are signalling:
> IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
> Note: The following floating-point exceptions are signalling:
> IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
> Note: The following floating-point exceptions are signalling:
> IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
> Note: The following floating-point exceptions are signalling:
> IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
>
> All of the tests in run_tests executed with success.
>
> I don't know how to compare the outputs with those in the reference
> directories, but they all seem to be populated with numbers instead of
> NaN.  The examples in PW displaying this behavior are
> example01, example04, example06, example07, example09,
> example11,example12, ESM_example, EXX_example, gatefield and
> vdwDF_example.  The others ran to completion with no complaint.
>
> In XSpectra, of the four examples, the two that die this way are
> run_example_Cu_L23 and run_example_SiO2_USPP.  The latter produces
> .dat files which look like those in the reference folder except for a
> 4eV shift, even though they displayed the underflow warning. The
> former example dies at the point indicated in the attached shell file.
> While it produces an output XANES spectrum (xanes.dat), that spectrum
> doesn't look like any of the .dat files in the reference folder.
> The Cu.wfc file looks like a concatenation of wavefunctions for
> 1s,2s,2p, 3s and 3p, as I think it should.
>             Matthew Marcus
>             Advance Light Source
>             Lawrence Berkeley Lab
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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