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 <fec...@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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