[Wien] A problem with icc and wien2k
Eamon McDermott
eamon.mcdermott at usask.ca
Wed Feb 23 16:24:35 CET 2011
Dear Prof. Blaha and fellow WIEN2k users,
Here are the compiler/linker options I have used with ifort 12 (ifort
(IFORT) 12.0.0 20101116) on the Ubuntu 10.04 LTS x86_64 platform (Linux
2.6.32-28-generic #55-Ubuntu SMP Mon Jan 10 23:42:43 UTC 2011 x86_64
GNU/Linux):
FOPT = -g -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
-I/opt/intel/mkl/include -O2
LDFLAGS = $(FOPT) -L/opt/intel/mkl/lib/intel64 -pthread
R_LIBS = -Wl,--start-group -lmkl_intel_lp64 -lmkl_intel_thread
-lmkl_core -Wl,--end-group -openmp -lpthread
You can choose an R_LIBS line appropriate to your architecture (32bit vs
64bit) by using the MKL link line advisor:
http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/
I have the following set in my /etc/ld.so.conf.d/intel.conf (this prevents
users from needing to run the ifort environment scripts):
/opt/intel/mkl/lib/intel64
/opt/intel/lib/intel64
I do a full build with the above flags, then I reduce optimization from -O2
to -O1 and recompile the following tools (which get over-optimized with
-O2):
lapw0
lstart
txspec
So far I have had no problems with this setup (although I haven't tried an
MPI build using this compiler yet). This is using all the default
installation paths for the latest ifort.
--
Eamon McDermott
M.Sc Student
Physics and Engineering Physics
University of Saskatchewan
eamon.mcdermott at usask.ca
On Wed, Feb 23, 2011 at 8:40 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:
> I installed Intel ifort12 (l_fcompxe_2011.1.107) on my machine and started
> some
> tests.
>
> Yes, when compiling lstart with defaults it crashes with
>
> forrtl: severe (71): integer divide by zero
> Image PC Routine Line Source
> lstart 00000000004A0088 Unknown Unknown Unknown
>
> Even nicer, -traceback does not give any linenumber information.
>
> However, using -O1 (or -C) it works !
>
> FOPT = -FR -O1 -w -DINTEL_VML -traceback
>
> It seems that Intel has created another buggy compiler version.....
>
> PS: If somebody has already played with good compiler/linker options using
> ifort version 12, I would appreciate if you send me your options.
>
>
> Am 23.02.2011 12:43, schrieb César de la Fuente:
>
> 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: <%28847%29%20491-3996>(847) 491-3996 Fax: <%28847%29%20491-7820>(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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>>>>
>>>> _______________________________________________
>>>> Wien mailing list
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>>>>
>>>>
>>>>
>>>
>>>
>>
> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: <%2B43-1-58801-15671>+43-1-58801-15671 FAX:
> <%2B43-1-58801-15698>+43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at WWW:
> http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
>
>
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