[Wien] wien2k flags for ifor 12.0 + mkl 10.3 ?
Laurence Marks
L-marks at northwestern.edu
Thu Dec 2 19:53:48 CET 2010
Nobody can help with such little information.
2010/12/2 Hamid Abbaszadeh <abbaszadeh.h at gmail.com>:
> Hi,
>
> I found a solution to this problem by using -g option for lstart as below:
>
> -g -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>
> and everything is OK in initialzing but now I have another problem in LAPW1:
>
> error: command /opt/WIEN2k/lapw1 lapw1.def failed
>
> Does anyone have a solution for this?
>
>
> On Thu, Dec 2, 2010 at 9:31 PM, Hamid Abbaszadeh <abbaszadeh.h at gmail.com>
> wrote:
>>
>> Hi,
>>
>> And, I complied with -traceback option. OPTIONS file of WIEN2k complie is
>>
>> current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>> -traceback
>> current:FPOPT:$(FOPT)
>> current:LDFLAGS:$(FOPT) -L/opt/intel/lib/intel64 -pthread -i-static
>> current:DPARALLEL:'-DParallel'
>> current:R_LIBS:-L/opt/intel/mkl/lib/intel64 -Wl,--start-group
>> -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -Wl,--end-group -openmp
>> -lpthread
>> current:RP_LIBS:-lmkl_scalapack -lmkl_blacs_lp64 -L/opt/local/fftw/lib/
>> -lfftw_mpi -lfftw $(R_LIBS)
>> current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
>>
>> Adding -traceback didn't return any useful information.
>>
>> On Thu, Dec 2, 2010 at 9:16 PM, Maxim Rakitin <rms85 at physics.susu.ac.ru>
>> wrote:
>>>
>>> Dear Laurence and Hamid,
>>>
>>> I also had such type of problem a week ago. I have these messages on
>>> lstart phase of initialization:
>>> echo -e "13\n-7.0" | x lstart
>>> SELECT XCPOT:
>>> recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
>>> 5: LSDA
>>> 11: WC-GGA (Wu-Cohen 2006)
>>> 19: PBEsol-GGA (Perdew etal. 2008)
>>> SELECT ENERGY to separate core and valence states:
>>> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
>>> ALTERNATIVELY: specify charge localization
>>> (between 0.97 and 1.0) to select core state
>>> forrtl: severe (193): Run-Time Check Failure. The variable 'insld_$DVC'
>>> is being used without being defined
>>> Image PC Routine Line
>>> Source
>>> lstart 00000000004C787A Unknown Unknown
>>> Unknown
>>> lstart 00000000004C63F5 Unknown Unknown
>>> Unknown
>>> lstart 000000000047E006 Unknown Unknown
>>> Unknown
>>> lstart 000000000044BDF5 Unknown Unknown
>>> Unknown
>>> lstart 000000000044C8A8 Unknown Unknown
>>> Unknown
>>> lstart 000000000040CC6A insld_ 57
>>> insld.f
>>> lstart 0000000000422C56 MAIN__ 136
>>> lstart.f
>>> lstart 000000000040341C Unknown Unknown
>>> Unknown
>>> libc.so.6 00002B34DAEF9B7D Unknown Unknown
>>> Unknown
>>> lstart 0000000000403319 Unknown Unknown
>>> Unknown
>>> 0.000u 0.000s 0:00.00 0.0% 0+0k 0+56io 0pf+0w
>>> error: command /usr/local/wien2k/lstart lstart.def failed
>>>
>>> In my case I compiled lstart using Intel Composer software (ifort 12.0)
>>> with the following options:
>>> -FR -mp1 -w -prec_div -pc80 -pad -align -ip -DINTEL_VML -O3 -xHost -C -g
>>> -traceback
>>>
>>> The -traceback option doesn't return all necessary info, so -C and -g
>>> options give more details. I haven't found the reason of the error and
>>> decided to use ifort 11 instead. In this case there are no error messages.
>>>
>>> Best regards,
>>> Maxim Rakitin
>>> South Ural State University
>>> Chelyabinsk, Russia
>>> email: rms85 at physics.susu.ac.ru
>>> web: http://www.susu.ac.ru
>>>
>>>
>>> 02.12.2010 21:57, Laurence Marks пишет:
>>>>
>>>> Add -traceback to the compile options (edit the Makefile for lstart),
>>>> recompile, rerun and give the line number where there is a crash.
>>>>
>>>> 2010/12/2 Hamid Abbaszadeh<abbaszadeh.h at gmail.com>:
>>>>>
>>>>> Hi,
>>>>>
>>>>> I complied WIEN2k10.1 in (new) Redhat EL6 with ifor 12.0 + mkl 10.3
>>>>> without
>>>>> any error or warring.
>>>>>
>>>>> But in TiC case, lstart return this
>>>>>
>>>>> Commandline: x lstart -up
>>>>> Program input is: "13 -6.0 "
>>>>>
>>>>> 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 00000000004A9608 Unknown Unknown
>>>>> Unknown
>>>>>
>>>>> Stack trace terminated abnormally.
>>>>> 0.000u 0.002s 0:00.00 0.0% 0+0k 0+72io 0pf+0w
>>>>> error: command /opt/WIEN2k/lstart uplstart.def failed
>>>>>
>>>>> What is wrong?
>>>>>
>>>>>
>>>>>
>>>>> On Fri, Nov 19, 2010 at 5:24 PM, César de la Fuente<cesar at unizar.es>
>>>>> wrote:
>>>>>>
>>>>>> It works. Thanks you.!
>>>>>>
>>>>>> -----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: viernes, 19 de noviembre de 2010 14:46
>>>>>> Para: A Mailing list for WIEN2k users
>>>>>> Asunto: Re: [Wien] wien2k flags for ifor 12.0 + mkl 10.3 ?
>>>>>>
>>>>>>> But, how you could fix the compilation error #5012 Cannot open
>>>>>>> include
>>>>>>
>>>>>> file
>>>>>>>
>>>>>>> 'mkl_vml.fi' for the programs: lapw0, lapw1 and lapw2?
>>>>>>
>>>>>> You have to setup your environment properly by sourcing two setup
>>>>>> files
>>>>>> for
>>>>>> compiler
>>>>>> and mkl.
>>>>>> I guess, siteconfig even recommends this to you, otherwise search the
>>>>>> old
>>>>>> mailinglist.
>>>>>>
>>>>>>
>>>>>>> I've also found an additional compilation error probably because some
>>>>>>> kind
>>>>>>> of incompatibility between wien2k-10.1 and the new intel software:
>>>>>>>
>>>>>>> /opt/intel/composerxe-2011.0.084/bin/ia32/icc -c W2kutils.c
>>>>>>> W2kutils.c(131): warning #167: argument of type "void (*)()" is
>>>>>>
>>>>>> incompatible
>>>>>>>
>>>>>>> with parameter of type "__sighandler_t"
>>>>>>> signal ( SIGINT, w2ksignal_int ); /* Interrupt */
>>>>>>
>>>>>> Also this was discussed in the mailing list before, but probably is
>>>>>> only a
>>>>>> warning.
>>>>>>
>>>>>>
>>>>>> --
>>>>>>
>>>>>> 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/
>>>>>>
>>>>>> --------------------------------------------------------------------------
>>>>>> _______________________________________________
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>>>>>>
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>>>>>> Wien mailing list
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>>>>>
>>>>>
>>>>> --
>>>>> Hamid Abbaszadeh
>>>>> website: www.respinar.com
>>>>> email: info at respinar.com
>>>>> mobile: +98(914)4132419
>>>>>
>>>>> _______________________________________________
>>>>> Wien mailing list
>>>>> Wien at zeus.theochem.tuwien.ac.at
>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>>
>>>>>
>>>>
>>>>
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>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
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>>
>>
>>
>> --
>> Hamid Abbaszadeh
>> website: www.respinar.com
>> email: info at respinar.com
>> mobile: +98(914)4132419
>
>
>
> --
> Hamid Abbaszadeh
> website: www.respinar.com
> email: info at respinar.com
> mobile: +98(914)4132419
>
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>
>
--
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.
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