[Wien] wien2k flags for ifor 12.0 + mkl 10.3 ?
Hamid Abbaszadeh
abbaszadeh.h at gmail.com
Thu Dec 2 19:50:38 CET 2010
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/
>>>>>
>>>>> --------------------------------------------------------------------------
>>>>> _______________________________________________
>>>>> Wien mailing list
>>>>> Wien at zeus.theochem.tuwien.ac.at
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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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>
>
>
> --
> *Hamid Abbaszadeh*
> website: www.respinar.com
> email: info at respinar.com
> <http://www.respinar.com>mobile: *+98(914)4132419*
>
>
--
*Hamid Abbaszadeh*
website: www.respinar.com
email: info at respinar.com
<http://www.respinar.com>mobile: *+98(914)4132419*
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