[Wien] Problem with dstart in new version 17.1

[Laurence Marks]

You probably have to drop/change the optimization level and/or use -ftz
(perhaps -noftz). I have seen related issues in mixer when small numbers
are added leading to NaN's being output. I blame this on Intel, although I
may be wrong.

On Mon, Aug 14, 2017 at 7:49 AM, Fecher, Gerhard <fecher at uni-mainz.de>
wrote:

> I experienced a problem with dstart of version 17.1,
> an error appears as given below when running a calculation for the
> attached structure  (initialisation with defaults).
> A closer look, however, shows that this error does not result from lapw2
> but from dstart.
> (I found NANs in some files used by lapw0, lapw1, lapw2.)
>
> No error appears when initializing the calculation with dstart from
> Version 16.1
> (only dstart, but all other routines from 17.1).
>
> The problem appears not for just this structure file but also for other
> similar compounds (I checked carefully)
> The dstart problem does not appear for all systems, other test cases
> (elements and binaries) seem to be ok.
>
>
> >   stop error
>
> lapw2c             0000000000403A29  Unknown               Unknown  Unknown
> libc-2.22.so       00002AC0C1EA06E5  __libc_start_main     Unknown
> Unknown
> lapw2c             0000000000403B1E  Unknown               Unknown  Unknown
> lapw2c             00000000004881F8  MAIN__                    375
> lapw2_tmp_.F
> lapw2c             0000000000446600  fermi_                    111
> fermi_tmp_.F
> lapw2c             000000000044715C  fermi_tetra_              515
> fermi_tmp_.F
> lapw2c             00000000004EE7DC  Unknown               Unknown  Unknown
> lapw2c             00000000004BCB33  Unknown               Unknown  Unknown
> Image              PC                Routine            Line        Source
> forrtl: severe (59): list-directed I/O syntax error, unit 30, file
> /home/fecher/Bands_Work/Wien2k/test/test/test.energy
>  LAPW1 END
>  LAPW0 END
>
>
> For those that are wondering why I calculate that, see: T Gruner et al.,
> Nature Physics (2017) DOI: 10.1038/NPHYS4191
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
>



-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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