[Wien] Problem with dstart in new version 17.1

[Fecher, Gerhard]

I tried already -O0 

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
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [L-marks at northwestern.edu]
Gesendet: Montag, 14. August 2017 15:46
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Problem with dstart in new version 17.1

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<mailto: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<http://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



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