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 [[email protected]] im Auftrag von Laurence Marks [[email protected]] 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 <[email protected]<mailto:[email protected]>> 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 -- 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<http://www.numis.northwestern.edu> ; Corrosion in 4D: MURI4D.numis.northwestern.edu<http://MURI4D.numis.northwestern.edu> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent<http://www.cfw.org/100-percent> Co-Editor, Acta Cryst A _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
