[Wien] wien2k flags for ifor 12.0 + mkl 10.3 ?
Maxim Rakitin
rms85 at physics.susu.ac.ru
Thu Dec 2 18:46:17 CET 2010
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
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>
>
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