[Wien] A problem with icc and wien2k

EGUCHI Gaku geguchi at scphys.kyoto-u.ac.jp
Thu Feb 24 13:06:04 CET 2011 

Dear all and Dr. Blaha,

The program (WIEN2k_v10.1 with w2web) is successfully worked on my PC. 
Thank you very much.
I attach the all setting I had done with my computer.

OS    :    Ubuntu 10.04 LTS
Fortran    :    ifort 12.0.0 (l_fcompxe_2011.1.107)
C    :    gcc
MKL    :    MKL 10.3

settings:
O:    -FR -01 -w -DINTEL_VML -traceback
L: &(FOPT) -L/opt/intel/composerxe-2011.1.107/mkl/lib/ia32 -pthread -WL
P:    '-DParallel'
R:    -lmkl_intel -lmkl_intel_thread -lmkl_core -Wl -openmp -lpthread


Best regards,
G. Eguchi


(11/02/23 23:40), Peter Blaha 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
>>>> _______________________________________________
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>>>>
>>>> _______________________________________________
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>>>>
>>>>
>>>
>>>
>>
>


-- 
------------------------------------------------------------------------
Gaku Eguchi
Department of Physics, Graduate School of Science, Kyoto University
Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan
Laboratory  TEL   : +81-75-753-3744
E-mail : geguchi at scphys.kyoto-u.ac.jp
http://www.ss.scphys.kyoto-u.ac.jp/index.html.en
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