[Wien] A problem with icc and wien2k
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Feb 23 15:40:10 CET 2011
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
>>> _______________________________________________
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>>>
>>> _______________________________________________
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>>>
>>
>>
>
--
P.Blaha
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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/
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