[Wien] wien2k flags for ifor 12.0 + mkl 10.3 ?
Hamid Abbaszadeh
abbaszadeh.h at gmail.com
Thu Dec 2 19:01:49 CET 2010
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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>>>
>>>
>>> --
>>> Hamid Abbaszadeh
>>> website: www.respinar.com
>>> email: info at respinar.com
>>> mobile: +98(914)4132419
>>>
>>> _______________________________________________
>>> Wien mailing list
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>>>
>>>
>>>
>>
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--
*Hamid Abbaszadeh*
website: www.respinar.com
email: info at respinar.com
<http://www.respinar.com>mobile: *+98(914)4132419*
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