Re: [Wien] Problem with dstart in new version 17.1
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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [l-ma...@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 mailto: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 00403A29 Unknown Unknown Unknown libc-2.22.so<http://libc-2.22.so> 2AC0C1EA06E5 __libc_start_main Unknown Unknown lapw2c 00403B1E Unknown Unknown Unknown lapw2c 004881F8 MAIN__375 lapw2_tmp_.F lapw2c 00446600 fermi_111 fermi_tmp_.F lapw2c 0044715C fermi_tetra_ 515 fermi_tmp_.F lapw2c 004EE7DC Unknown Unknown Unknown lapw2c 004BCB33 Unknown Unknown Unknown Image PCRoutineLineSource 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 Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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 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 00403A29 Unknown Unknown Unknown > libc-2.22.so 2AC0C1EA06E5 __libc_start_main Unknown > Unknown > lapw2c 00403B1E Unknown Unknown Unknown > lapw2c 004881F8 MAIN__375 > lapw2_tmp_.F > lapw2c 00446600 fermi_111 > fermi_tmp_.F > lapw2c 0044715C fermi_tetra_ 515 > fermi_tmp_.F > lapw2c 004EE7DC Unknown Unknown Unknown > lapw2c 004BCB33 Unknown Unknown Unknown > Image PCRoutineLineSource > 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Problem with dstart in new version 17.1
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 00403A29 Unknown Unknown Unknown libc-2.22.so 2AC0C1EA06E5 __libc_start_main Unknown Unknown lapw2c 00403B1E Unknown Unknown Unknown lapw2c 004881F8 MAIN__375 lapw2_tmp_.F lapw2c 00446600 fermi_111 fermi_tmp_.F lapw2c 0044715C fermi_tetra_ 515 fermi_tmp_.F lapw2c 004EE7DC Unknown Unknown Unknown lapw2c 004BCB33 Unknown Unknown Unknown Image PCRoutineLineSource 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 PtPdLuIn_SO_aexp.struct Description: PtPdLuIn_SO_aexp.struct ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] problem with dstart
It also may appear if you use dstart after initso 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 Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Peter Blaha [pblaha at theochem.tuwien.ac.at] Gesendet: Dienstag, 5. M?rz 2013 11:39 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] problem with dstart No, there is a previous error in the initialization in lstart. (case.rsp is created by lstart) Typically this may happen if your case.inst file is not consistent with the number of atoms in case.struct. I suggest to rm case.inst init_lapw On 03/05/2013 10:36 AM, Serena Corallini wrote: > > Dear all, > > we are interesting in some calculation for different kind of structure: > the one that give the dstart problem is for the P4mm space group with > cell built from 2 Perovskite units (2xABO3) removing the oxygen on the > common face to simulate a vacancy. Initialization is ok up to > Commandline: x dstart -c -p -c > Program input is: "" > > forrtl: severe (24): end-of-file during read, unit 81, file > /home/serena/WIEN2k12/SSGO5:5/SSGO5:5.rsp > Image PCRoutineLineSource > dstart 004C294D Unknown Unknown Unknown > dstart 004C1455 Unknown Unknown Unknown > dstart 00468419 Unknown Unknown Unknown > dstart 00430CEA Unknown Unknown Unknown > dstart 004304E8 Unknown Unknown Unknown > dstart 0044521D Unknown Unknown Unknown > dstart 0040F60D init_ 103 init.f > dstart 0040E48D MAIN__ 9 > dstart.f > dstart 004035CC Unknown Unknown Unknown > libc.so.6 003E83C1D994 Unknown Unknown Unknown > dstart 004034D9 Unknown Unknown Unknown > 0.001u 0.001s 0:00.21 0.0%0+0k 0+0io 14pf+0w > error: command /usr/local/wien2k12/dstart dstart.def failed > > Do you have any idea how we can resolve it? > > Thank you very much > > Best regards > Serena > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] problem with dstart
No, there is a previous error in the initialization in lstart. (case.rsp is created by lstart) Typically this may happen if your case.inst file is not consistent with the number of atoms in case.struct. I suggest to rm case.inst init_lapw On 03/05/2013 10:36 AM, Serena Corallini wrote: > > Dear all, > > we are interesting in some calculation for different kind of structure: > the one that give the dstart problem is for the P4mm space group with > cell built from 2 Perovskite units (2xABO3) removing the oxygen on the > common face to simulate a vacancy. Initialization is ok up to > Commandline: x dstart -c -p -c > Program input is: "" > > forrtl: severe (24): end-of-file during read, unit 81, file > /home/serena/WIEN2k12/SSGO5:5/SSGO5:5.rsp > Image PCRoutineLineSource > dstart 004C294D Unknown Unknown Unknown > dstart 004C1455 Unknown Unknown Unknown > dstart 00468419 Unknown Unknown Unknown > dstart 00430CEA Unknown Unknown Unknown > dstart 004304E8 Unknown Unknown Unknown > dstart 0044521D Unknown Unknown Unknown > dstart 0040F60D init_ 103 init.f > dstart 0040E48D MAIN__ 9 > dstart.f > dstart 004035CC Unknown Unknown Unknown > libc.so.6 003E83C1D994 Unknown Unknown Unknown > dstart 004034D9 Unknown Unknown Unknown > 0.001u 0.001s 0:00.21 0.0%0+0k 0+0io 14pf+0w > error: command /usr/local/wien2k12/dstart dstart.def failed > > Do you have any idea how we can resolve it? > > Thank you very much > > Best regards > Serena > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] problem with dstart
Dear all, we are interesting in some calculation for different kind of structure: the one that give the dstart problem is for the P4mm space group with cell built from 2 Perovskite units (2xABO3) removing the oxygen on the common face to simulate a vacancy. Initialization is ok up to Commandline: x dstart -c -p -c Program input is: "" forrtl: severe (24): end-of-file during read, unit 81, file /home/serena/WIEN2k12/SSGO5:5/SSGO5:5.rsp Image PCRoutineLineSource dstart 004C294D Unknown Unknown Unknown dstart 004C1455 Unknown Unknown Unknown dstart 00468419 Unknown Unknown Unknown dstart 00430CEA Unknown Unknown Unknown dstart 004304E8 Unknown Unknown Unknown dstart 0044521D Unknown Unknown Unknown dstart 0040F60D init_ 103 init.f dstart 0040E48D MAIN__ 9 dstart.f dstart 004035CC Unknown Unknown Unknown libc.so.6 003E83C1D994 Unknown Unknown Unknown dstart 004034D9 Unknown Unknown Unknown 0.001u 0.001s 0:00.21 0.0% 0+0k 0+0io 14pf+0w error: command /usr/local/wien2k12/dstart dstart.def failed Do you have any idea how we can resolve it? Thank you very much Best regards Serena
