[Wien] A problem with icc and wien2k
César de la Fuente
cesar at unizar.es
Wed Feb 23 12:43:17 CET 2011
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
>> _______________________________________________
>> Wien mailing list
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>> _______________________________________________
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>>
>>
>
>
--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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