[Wien] A problem with icc and wien2k
Eamon McDermott
eamon.mcdermott at usask.ca
Thu Feb 24 04:15:47 CET 2011
To test, I've just rebuilt my source tree with ifort 12.0.2 20110112.
This release appears to solve the -O2 related crashes in lstart and txspec,
but not in lapw0 (still need to compile this with -O1).
--
Eamon McDermott
M.Sc Student
Physics and Engineering Physics
University of Saskatchewan
eamon.mcdermott at usask.ca
On Wed, Feb 23, 2011 at 12:13 PM, Laurence Marks
<L-marks at northwestern.edu>wrote:
> Apparently there is a newer version, 12.0.2 20110112, distributed as
> l_fcompxe_intel64_2011.2.137 (Jan 26 2011) The release notes state,
> somewhat obliquely:
>
> Update 2 (12.0.2)
> * Intel® Math Kernel Library updated to 10.3 Update 2
> * The way that the Static Security Analysis feature creates
> data files has changed
> * Corrections to reported problems
>
> On Wed, Feb 23, 2011 at 8:40 AM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at> wrote:
> > I installed Intel ifort12 (l_fcompxe_2011.1.107) on my machine and
> started
> > some
> > tests.
> >
> > Yes, when compiling lstart with defaults it crashes with
> > forrtl: severe (71): integer divide by zero
> > Image PC Routine Line
> Source
> > lstart 00000000004A0088 Unknown Unknown
> Unknown
> >
> > Even nicer, -traceback does not give any linenumber information.
> >
> > However, using -O1 (or -C) it works !
> >
> > FOPT = -FR -O1 -w -DINTEL_VML -traceback
> >
> > It seems that Intel has created another buggy compiler version.....
> >
> > PS: If somebody has already played with good compiler/linker options
> using
> > ifort version 12, I would appreciate if you send me your options.
> >
> >
> > Am 23.02.2011 12:43, schrieb César de la Fuente:
> >>
> >> Dear sir,
> >>
> >> The line you mentioned for solving the problem of lstart by using
> >> ifort(12)
> >> + gcc was already included in the "insld.f" file, at around the line 114
> >> of
> >> the file:
> >>
> >> ...
> >> BAR(10)=BAR1
> >> norb=10
> >> ! iex=5
> >> DVC=137.0359895
> >> IF(.NOT.RELA) DVC=1.E30
> >> !
> >> !
> >> ...
> >>
> >> Then, I am still having problems with lstart in TiC example, even
> >> including
> >> DVC=137.0359895
> >> at the line 57
> >>
> >> ....
> >> IF (NSTOP.EQ.0) GO TO 2
> >> 1 CONTINUE
> >> JSPIN=2
> >> DVC=137.0359895 ! add this line
> >> DSAL=DVC+DVC
> >> ...
> >>
> >> as you suggested in your last email.
> >>
> >> This is the warning I ve obtained after doing some small modifications
> to
> >> print out additional values:
> >>
> >> WARNING: R0 for atom 1 Z= 22.00 too big, dr1: 0.0001000 NP0= 781
> RMTT
> >> =
> >> 1.57000
> >>
> >> (NOTICE THAT dr1=0.000100 is> 0.000051 in the line 139 of insld.f, so
> for
> >> atoms with Z>18 the warning message should appear always, as it occurs
> for
> >> Ti.)
> >>
> >> forrtl: severe (71): integer divide by zero
> >> Image PC Routine Line Source
> >>
> >> lstart 080C2149 Unknown Unknown Unknown
> >> lstart 0805623C MAIN__ 136 lstart.f
> >> lstart 08049FA4 Unknown Unknown Unknown
> >> libc.so.6 4008BBD6 Unknown Unknown Unknown
> >> lstart 08049EB1 Unknown Unknown Unknown
> >> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+72io 0pf+0w
> >> error: command /usr/local/wien2k/lstart lstart.def failed
> >>
> >> However the problem should be in other place of insld.f
> >> I cannot debug properly the lstart program by using the intel compiler,
> so
> >> I
> >> would appreciate any support.
> >>
> >> Sorry, but I cannot access to the messages of Mailing list where this
> >> problem was fixed.
> >>
> >> Thanks anyway,
> >> Cesar
> >>
> >> -----Mensaje original-----
> >> De: wien-bounces at zeus.theochem.tuwien.ac.at
> >> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter
> Blaha
> >> Enviado el: domingo, 20 de febrero de 2011 8:52
> >> Para: A Mailing list for WIEN2k users
> >> Asunto: Re: [Wien] A problem with icc and wien2k
> >>
> >> If I remember correctly, the lstart problem with ifort12 was discussed
> >> and solved before.
> >>
> >> I guess it concerns insld.f where one must add an initilization of
> >> DVC.
> >>
> >> ....
> >> IF (NSTOP.EQ.0) GO TO 2
> >> 1 CONTINUE
> >> JSPIN=2
> >> DVC=137.0359895 ! add this line
> >> DSAL=DVC+DVC
> >> ...
> >>
> >>
> >> Am 19.02.2011 19:27, schrieb EGUCHI Gaku:
> >>>
> >>> Hello,
> >>>
> >>> I'm also in the same trouble with x lstart even in using ifort
> (v12)+gcc:
> >>> ------------------------------------------------
> >>> SELECT XCPOT:
> >>> recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
> >>> 5: LSDA
> >>> 11: WC-GGA (Wu-Cohen 2006)
> >>> 19: PBEsol-GGA (Perdew etal. 2008)
> >>> SELECT ENERGY to separate core and valence states:
> >>> recommended: -6.0 Ry (check how much core charge leaks out of
> MT-sphere)
> >>> ALTERNATIVELY: specify charge localization
> >>> (between 0.97 and 1.0) to select core state
> >>> forrtl: severe (71): integer divide by zero
> >>> Image PC Routine Line Source
> >>> lstart 080C2158 Unknown Unknown Unknown
> >>> lstart 080561CC MAIN__ 136 lstart.f
> >>> lstart 08049FA4 Unknown Unknown Unknown
> >>> libc.so.6 4008DBD6 Unknown Unknown Unknown
> >>> lstart 08049EB1 Unknown Unknown Unknown
> >>> 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w
> >>> error: command /home/gaku/WIEN2k/lstart lstart.def failed
> >>> ----------------------------------------------
> >>>
> >>> This case I tried with pure sodium crystal and .inst file looks no
> >>
> >> problem:
> >>>
> >>> ----------------------------------------------
> >>> Na
> >>> Ne 1
> >>> 3,-1,0.5 N
> >>> 3,-1,0.5 N
> >>> ****
> >>> **** END of input (instgen_lapw)
> >>> ----------------------------------------------
> >>>
> >>> I also tried with TiC that came across the same problem.
> >>>
> >>> For the trouble relating to SRC_vecpratt is removed by changing icc for
> >>> gcc.
> >>> I'd very happy if someone knows how to solve the trouble.
> >>>
> >>> Best,
> >>> G. Eguchi
> >>>
> >>>
> >>>
> >>> (11/02/19 19:13), César de la Fuente wrote:
> >>>>
> >>>> Everything works fine by using gcc instead icc (12.0).
> >>>>
> >>>> Thanks.
> >>>> César
> >>>> -----Mensaje original-----
> >>>> De: wien-bounces at zeus.theochem.tuwien.ac.at
> >>>> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Gerhard
> >>>> Fecher
> >>>> Enviado el: sábado, 19 de febrero de 2011 10:37
> >>>> Para: A Mailing list for WIEN2k users
> >>>> Asunto: Re: [Wien] A problem with icc and wien2k
> >>>>
> >>>> As Info:
> >>>> the overoptimization bug is removed since ifort 11.1.070
> >>>>
> >>>> Ciao
> >>>> Gerhard
> >>>>
> >>>> ====================================
> >>>> 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
> >>>> "Laurence Marks [L-marks at northwestern.edu]
> >>>> Gesendet: Freitag, 18. Februar 2011 14:54
> >>>> Bis: A Mailing list for WIEN2k users
> >>>> Betreff: Re: [Wien] A problem with icc and wien2k
> >>>>
> >>>> I would check by hand your files (not using w2web). With some versions
> >>>> of ifort/icc there are compiler bugs with overoptimization in sgroup
> >>>> and/or symmetry. I would recommend using gcc rather than icc (the
> >>>> difference in execution speed is neglegable, as the important code is
> >>>> all fortran) then check the mailing list archive for the
> >>>> overoptimization bug, I don't remember where it is.
> >>>>
> >>>>
> >>>> 2011/2/18 César de la Fuente<cesar at unizar.es>:
> >>>>>
> >>>>> That is quite strange because I use to follow the instructions of the
> >>>>
> >>>> novel
> >>>>>
> >>>>> wien2k version for TiC example, just to see the difference with other
> >>>>> versions (and to check the new installed software). I never had this
> >>>>> bug
> >>>>
> >>>> in
> >>>>>
> >>>>> previous versions but I do not find any differences between the
> >>>>> StructGen
> >>>>> soft in wien2k_10 with respect to older versions. However, lstart
> >>>>> starts
> >>>>
> >>>> to
> >>>>>
> >>>>> show me this error, as least respect to TiC example. I guess, it
> >>>>> should be
> >>>>> something related with the way “StructGen” and w2web handle the
> initial
> >>>>> configuration files during initialization process.
> >>>>>
> >>>>>
> >>>>>
> >>>>> Anyway thanks for your comments.
> >>>>>
> >>>>> César de la Fuente.
> >>>>>
> >>>>> De: wien-bounces at zeus.theochem.tuwien.ac.at
> >>>>> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de
> Laurence
> >>>>
> >>>> Marks
> >>>>>
> >>>>> Enviado el: viernes, 18 de febrero de 2011 13:19
> >>>>> Para: A Mailing list for WIEN2k users
> >>>>> Asunto: Re: [Wien] A problem with icc and wien2k
> >>>>>
> >>>>>
> >>>>>
> >>>>> There is no connection between the compilation warning and your
> lstart
> >>>>> error. Almost certainly you have an error in your struct file
> >>>>> although it
> >>>>> could be in the inst file.
> >>>>>
> >>>>> On Feb 18, 2011 5:30 AM, "César de la Fuente"<cesar at unizar.es>
> wrote:
> >>>>>>
> >>>>>> To whom may concern,
> >>>>>>
> >>>>>> After a successful installation of wien2k v.10 by using ifort and
> icc
> >>>>>> v.12.0
> >>>>>> and mkl 10.3 time ago, I have had re-installing again wien2k soft
> and
> >>>>>> intel
> >>>>>> compilers. But now I cannot avoid the next problem never seen before
> >>>>>> in
> >>>>>> the
> >>>>>> SRC_vectpratt programs (please see the " compile_SRC_vecpratt.txt"
> >>>>>> attached).
> >>>>>>
> >>>>>> It only seems a warning not a real error!. However, when I execute
> the
> >>>>>> TiC-example of the Wien2k-guide (just to calibrate the software
> >>>>>> installation) I cannot pass-through the initialization process, as
> >>>>
> >>>> usually
> >>>>>>
> >>>>>> done.
> >>>>>>
> >>>>>> As expected, it stops at x lstart program showing me up the next
> >>>>>> warning:
> >>>>>>
> >>>>>>
> >>>>
> >>
> --------------------------------------------------------------------------
> >>>>
> >>>>>> Invalid null command.
> >>>>>> SELECT XCPOT:
> >>>>>> recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
> >>>>>> 5: LSDA
> >>>>>> 11: WC-GGA (Wu-Cohen 2006)
> >>>>>> 19: PBEsol-GGA (Perdew etal. 2008)
> >>>>>>
> >>>>>> SELECT ENERGY to separate core and valence states:
> >>>>>> recommended: -6.0 Ry (check how much core charge leaks out of
> >>>>>> MT-sphere)
> >>>>>> ALTERNATIVELY: specify charge localization
> >>>>>> (between 0.97 and 1.0) to select core state
> >>>>>>
> >>>>>>
> >>>>>> WARNING: R0 for atom 1 Z= 22.00 too big
> >>>>>>
> >>>>>> forrtl: severe (71): integer divide by zero
> >>>>>> Image PC Routine Line Source
> >>>>>>
> >>>>>> lstart 080C20C9 Unknown Unknown Unknown
> >>>>>>
> >>>>>> lstart 080561BC MAIN__ 136 lstart.f
> >>>>>> lstart 08049FA4 Unknown Unknown Unknown
> >>>>>> libc.so.6 4008BBD6 Unknown Unknown Unknown
> >>>>>> lstart 08049EB1 Unknown Unknown Unknown
> >>>>>>
> >>>>>> 0.0u 0.0s 0:00.03 0.0% 0+0k 8+72io 0pf+0w
> >>>>>> error: command /usr/local/wien2k/lstart lstart.def failed
> >>>>>>
> >>>>
> >>
> --------------------------------------------------------------------------
> >>>>
> >>>>>> So, the previous compiling warning must be a real error and
> >>>>>> apparently it
> >>>>>> affects to icc configuration and specifically to W2kutils.c program.
> >>>>>>
> >>>>>> Any idea about how fix the problem by using the icc compiler?
> >>>>>> I ve sourced all variables compilers.
> >>>>>> I do not know if it works with other c-compiler but first I would
> >>>>>> like to
> >>>>>> use icc.
> >>>>>>
> >>>>>> Thanks for any comments.
> >>>>>> Sincerely,
> >>>>>> César de la Fuente.
> >>>>>>
> >>>>>>
> >>>>> _______________________________________________
> >>>>> Wien mailing list
> >>>>> Wien at zeus.theochem.tuwien.ac.at
> >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>>>>
> >>>>>
> >>>>
> >>>>
> >>>> --
> >>>> Laurence Marks
> >>>> Department of Materials Science and Engineering
> >>>> MSE Rm 2036 Cook Hall
> >>>> 2220 N Campus Drive
> >>>> Northwestern University
> >>>> Evanston, IL 60208, USA
> >>>> Tel: (847) 491-3996 Fax: (847) 491-7820
> >>>> email: L-marks at northwestern dot edu
> >>>> Web: www.numis.northwestern.edu
> >>>> Chair, Commission on Electron Crystallography of IUCR
> >>>> www.numis.northwestern.edu/
> >>>> Electron crystallography is the branch of science that uses electron
> >>>> scattering and imaging to study the structure of matter.
> >>>> _______________________________________________
> >>>> Wien mailing list
> >>>> Wien at zeus.theochem.tuwien.ac.at
> >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>>> _______________________________________________
> >>>> Wien mailing list
> >>>> Wien at zeus.theochem.tuwien.ac.at
> >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>>>
> >>>> _______________________________________________
> >>>> 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: +43-1-58801-15671 FAX: +43-1-58801-15698
> > Email: blaha at theochem.tuwien.ac.at WWW:
> > 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
> >
>
>
>
> --
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> Web: www.numis.northwestern.edu
> Chair, Commission on Electron Crystallography of IUCR
> www.numis.northwestern.edu/
> Electron crystallography is the branch of science that uses electron
> scattering and imaging to study the structure of matter.
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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