<meta charset="utf-8"><span class="Apple-style-span" style="border-collapse: collapse; font-family: arial, sans-serif; font-size: 13px; ">To test, <span style="font-family: Helvetica; font-size: 12px; ">I've just rebuilt my source tree with ifort 12.0.2 20110112. </span><p>
This release appears to solve the -O2 related crashes in lstart and txspec, but not in lapw0 (still need to compile this with -O1).</p></span>--<br>Eamon McDermott<br>M.Sc Student<br>Physics and Engineering Physics<br>University of Saskatchewan<br>
<a href="mailto:eamon.mcdermott@usask.ca">eamon.mcdermott@usask.ca</a><br>
<br><br><div class="gmail_quote">On Wed, Feb 23, 2011 at 12:13 PM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Apparently there is a newer version, 12.0.2 20110112, distributed as<br>
l_fcompxe_intel64_2011.2.137 (Jan 26 2011) The release notes state,<br>
somewhat obliquely:<br>
<br>
Update 2 (12.0.2)<br>
* Intel® Math Kernel Library updated to 10.3 Update 2<br>
* The way that the Static Security Analysis feature creates<br>
data files has changed<br>
* Corrections to reported problems<br>
<div class="im"><br>
On Wed, Feb 23, 2011 at 8:40 AM, Peter Blaha<br>
</div><div><div></div><div class="h5"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br>
> I installed Intel ifort12 (l_fcompxe_2011.1.107) on my machine and started<br>
> some<br>
> tests.<br>
><br>
> Yes, when compiling lstart with defaults it crashes with<br>
> forrtl: severe (71): integer divide by zero<br>
> Image PC Routine Line Source<br>
> lstart 00000000004A0088 Unknown Unknown Unknown<br>
><br>
> Even nicer, -traceback does not give any linenumber information.<br>
><br>
> However, using -O1 (or -C) it works !<br>
><br>
> FOPT = -FR -O1 -w -DINTEL_VML -traceback<br>
><br>
> It seems that Intel has created another buggy compiler version.....<br>
><br>
> PS: If somebody has already played with good compiler/linker options using<br>
> ifort version 12, I would appreciate if you send me your options.<br>
><br>
><br>
> Am 23.02.2011 12:43, schrieb César de la Fuente:<br>
>><br>
>> Dear sir,<br>
>><br>
>> The line you mentioned for solving the problem of lstart by using<br>
>> ifort(12)<br>
>> + gcc was already included in the "insld.f" file, at around the line 114<br>
>> of<br>
>> the file:<br>
>><br>
>> ...<br>
>> BAR(10)=BAR1<br>
>> norb=10<br>
>> ! iex=5<br>
>> DVC=137.0359895<br>
>> IF(.NOT.RELA) DVC=1.E30<br>
>> !<br>
>> !<br>
>> ...<br>
>><br>
>> Then, I am still having problems with lstart in TiC example, even<br>
>> including<br>
>> DVC=137.0359895<br>
>> at the line 57<br>
>><br>
>> ....<br>
>> IF (NSTOP.EQ.0) GO TO 2<br>
>> 1 CONTINUE<br>
>> JSPIN=2<br>
>> DVC=137.0359895 ! add this line<br>
>> DSAL=DVC+DVC<br>
>> ...<br>
>><br>
>> as you suggested in your last email.<br>
>><br>
>> This is the warning I ve obtained after doing some small modifications to<br>
>> print out additional values:<br>
>><br>
>> WARNING: R0 for atom 1 Z= 22.00 too big, dr1: 0.0001000 NP0= 781 RMTT<br>
>> =<br>
>> 1.57000<br>
>><br>
>> (NOTICE THAT dr1=0.000100 is> 0.000051 in the line 139 of insld.f, so for<br>
>> atoms with Z>18 the warning message should appear always, as it occurs for<br>
>> Ti.)<br>
>><br>
>> forrtl: severe (71): integer divide by zero<br>
>> Image PC Routine Line Source<br>
>><br>
>> lstart 080C2149 Unknown Unknown Unknown<br>
>> lstart 0805623C MAIN__ 136 lstart.f<br>
>> lstart 08049FA4 Unknown Unknown Unknown<br>
>> libc.so.6 4008BBD6 Unknown Unknown Unknown<br>
>> lstart 08049EB1 Unknown Unknown Unknown<br>
>> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+72io 0pf+0w<br>
>> error: command /usr/local/wien2k/lstart lstart.def failed<br>
>><br>
>> However the problem should be in other place of insld.f<br>
>> I cannot debug properly the lstart program by using the intel compiler, so<br>
>> I<br>
>> would appreciate any support.<br>
>><br>
>> Sorry, but I cannot access to the messages of Mailing list where this<br>
>> problem was fixed.<br>
>><br>
>> Thanks anyway,<br>
>> Cesar<br>
>><br>
>> -----Mensaje original-----<br>
>> De: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>
>> [mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>] En nombre de Peter Blaha<br>
>> Enviado el: domingo, 20 de febrero de 2011 8:52<br>
>> Para: A Mailing list for WIEN2k users<br>
>> Asunto: Re: [Wien] A problem with icc and wien2k<br>
>><br>
>> If I remember correctly, the lstart problem with ifort12 was discussed<br>
>> and solved before.<br>
>><br>
>> I guess it concerns insld.f where one must add an initilization of<br>
>> DVC.<br>
>><br>
>> ....<br>
>> IF (NSTOP.EQ.0) GO TO 2<br>
>> 1 CONTINUE<br>
>> JSPIN=2<br>
>> DVC=137.0359895 ! add this line<br>
>> DSAL=DVC+DVC<br>
>> ...<br>
>><br>
>><br>
>> Am 19.02.2011 19:27, schrieb EGUCHI Gaku:<br>
>>><br>
>>> Hello,<br>
>>><br>
>>> I'm also in the same trouble with x lstart even in using ifort (v12)+gcc:<br>
>>> ------------------------------------------------<br>
>>> SELECT XCPOT:<br>
>>> recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)<br>
>>> 5: LSDA<br>
>>> 11: WC-GGA (Wu-Cohen 2006)<br>
>>> 19: PBEsol-GGA (Perdew etal. 2008)<br>
>>> SELECT ENERGY to separate core and valence states:<br>
>>> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)<br>
>>> ALTERNATIVELY: specify charge localization<br>
>>> (between 0.97 and 1.0) to select core state<br>
>>> forrtl: severe (71): integer divide by zero<br>
>>> Image PC Routine Line Source<br>
>>> lstart 080C2158 Unknown Unknown Unknown<br>
>>> lstart 080561CC MAIN__ 136 lstart.f<br>
>>> lstart 08049FA4 Unknown Unknown Unknown<br>
>>> libc.so.6 4008DBD6 Unknown Unknown Unknown<br>
>>> lstart 08049EB1 Unknown Unknown Unknown<br>
>>> 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w<br>
>>> error: command /home/gaku/WIEN2k/lstart lstart.def failed<br>
>>> ----------------------------------------------<br>
>>><br>
>>> This case I tried with pure sodium crystal and .inst file looks no<br>
>><br>
>> problem:<br>
>>><br>
>>> ----------------------------------------------<br>
>>> Na<br>
>>> Ne 1<br>
>>> 3,-1,0.5 N<br>
>>> 3,-1,0.5 N<br>
>>> ****<br>
>>> **** END of input (instgen_lapw)<br>
>>> ----------------------------------------------<br>
>>><br>
>>> I also tried with TiC that came across the same problem.<br>
>>><br>
>>> For the trouble relating to SRC_vecpratt is removed by changing icc for<br>
>>> gcc.<br>
>>> I'd very happy if someone knows how to solve the trouble.<br>
>>><br>
>>> Best,<br>
>>> G. Eguchi<br>
>>><br>
>>><br>
>>><br>
>>> (11/02/19 19:13), César de la Fuente wrote:<br>
>>>><br>
>>>> Everything works fine by using gcc instead icc (12.0).<br>
>>>><br>
>>>> Thanks.<br>
>>>> César<br>
>>>> -----Mensaje original-----<br>
>>>> De: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>
>>>> [mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>] En nombre de Gerhard<br>
>>>> Fecher<br>
>>>> Enviado el: sábado, 19 de febrero de 2011 10:37<br>
>>>> Para: A Mailing list for WIEN2k users<br>
>>>> Asunto: Re: [Wien] A problem with icc and wien2k<br>
>>>><br>
>>>> As Info:<br>
>>>> the overoptimization bug is removed since ifort 11.1.070<br>
>>>><br>
>>>> Ciao<br>
>>>> Gerhard<br>
>>>><br>
>>>> ====================================<br>
>>>> Dr. Gerhard H. Fecher<br>
>>>> Institut of Inorganic and Analytical Chemistry<br>
>>>> Johannes Gutenberg - University<br>
>>>> 55099 Mainz<br>
>>>> ________________________________________<br>
>>>> Von: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>
>>>> [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>]&quot; im Auftrag von<br>
>>>> &quot;Laurence Marks [<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>]<br>
>>>> Gesendet: Freitag, 18. Februar 2011 14:54<br>
>>>> Bis: A Mailing list for WIEN2k users<br>
>>>> Betreff: Re: [Wien] A problem with icc and wien2k<br>
>>>><br>
>>>> I would check by hand your files (not using w2web). With some versions<br>
>>>> of ifort/icc there are compiler bugs with overoptimization in sgroup<br>
>>>> and/or symmetry. I would recommend using gcc rather than icc (the<br>
>>>> difference in execution speed is neglegable, as the important code is<br>
>>>> all fortran) then check the mailing list archive for the<br>
>>>> overoptimization bug, I don't remember where it is.<br>
>>>><br>
>>>><br>
>>>> 2011/2/18 César de la Fuente<<a href="mailto:cesar@unizar.es">cesar@unizar.es</a>>:<br>
>>>>><br>
>>>>> That is quite strange because I use to follow the instructions of the<br>
>>>><br>
>>>> novel<br>
>>>>><br>
>>>>> wien2k version for TiC example, just to see the difference with other<br>
>>>>> versions (and to check the new installed software). I never had this<br>
>>>>> bug<br>
>>>><br>
>>>> in<br>
>>>>><br>
>>>>> previous versions but I do not find any differences between the<br>
>>>>> StructGen<br>
>>>>> soft in wien2k_10 with respect to older versions. However, lstart<br>
>>>>> starts<br>
>>>><br>
>>>> to<br>
>>>>><br>
>>>>> show me this error, as least respect to TiC example. I guess, it<br>
>>>>> should be<br>
>>>>> something related with the way “StructGen” and w2web handle the initial<br>
>>>>> configuration files during initialization process.<br>
>>>>><br>
>>>>><br>
>>>>><br>
>>>>> Anyway thanks for your comments.<br>
>>>>><br>
>>>>> César de la Fuente.<br>
>>>>><br>
>>>>> De: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>
>>>>> [mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>] En nombre de Laurence<br>
>>>><br>
>>>> Marks<br>
>>>>><br>
>>>>> Enviado el: viernes, 18 de febrero de 2011 13:19<br>
>>>>> Para: A Mailing list for WIEN2k users<br>
>>>>> Asunto: Re: [Wien] A problem with icc and wien2k<br>
>>>>><br>
>>>>><br>
>>>>><br>
>>>>> There is no connection between the compilation warning and your lstart<br>
>>>>> error. Almost certainly you have an error in your struct file<br>
>>>>> although it<br>
>>>>> could be in the inst file.<br>
>>>>><br>
>>>>> On Feb 18, 2011 5:30 AM, "César de la Fuente"<<a href="mailto:cesar@unizar.es">cesar@unizar.es</a>> wrote:<br>
>>>>>><br>
>>>>>> To whom may concern,<br>
>>>>>><br>
>>>>>> After a successful installation of wien2k v.10 by using ifort and icc<br>
>>>>>> v.12.0<br>
>>>>>> and mkl 10.3 time ago, I have had re-installing again wien2k soft and<br>
>>>>>> intel<br>
>>>>>> compilers. But now I cannot avoid the next problem never seen before<br>
>>>>>> in<br>
>>>>>> the<br>
>>>>>> SRC_vectpratt programs (please see the " compile_SRC_vecpratt.txt"<br>
>>>>>> attached).<br>
>>>>>><br>
>>>>>> It only seems a warning not a real error!. However, when I execute the<br>
>>>>>> TiC-example of the Wien2k-guide (just to calibrate the software<br>
>>>>>> installation) I cannot pass-through the initialization process, as<br>
>>>><br>
>>>> usually<br>
>>>>>><br>
>>>>>> done.<br>
>>>>>><br>
>>>>>> As expected, it stops at x lstart program showing me up the next<br>
>>>>>> warning:<br>
>>>>>><br>
>>>>>><br>
>>>><br>
>> --------------------------------------------------------------------------<br>
>>>><br>
>>>>>> Invalid null command.<br>
>>>>>> SELECT XCPOT:<br>
>>>>>> recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)<br>
>>>>>> 5: LSDA<br>
>>>>>> 11: WC-GGA (Wu-Cohen 2006)<br>
>>>>>> 19: PBEsol-GGA (Perdew etal. 2008)<br>
>>>>>><br>
>>>>>> SELECT ENERGY to separate core and valence states:<br>
>>>>>> recommended: -6.0 Ry (check how much core charge leaks out of<br>
>>>>>> MT-sphere)<br>
>>>>>> ALTERNATIVELY: specify charge localization<br>
>>>>>> (between 0.97 and 1.0) to select core state<br>
>>>>>><br>
>>>>>><br>
>>>>>> WARNING: R0 for atom 1 Z= 22.00 too big<br>
>>>>>><br>
>>>>>> forrtl: severe (71): integer divide by zero<br>
>>>>>> Image PC Routine Line Source<br>
>>>>>><br>
>>>>>> lstart 080C20C9 Unknown Unknown Unknown<br>
>>>>>><br>
>>>>>> lstart 080561BC MAIN__ 136 lstart.f<br>
>>>>>> lstart 08049FA4 Unknown Unknown Unknown<br>
>>>>>> libc.so.6 4008BBD6 Unknown Unknown Unknown<br>
>>>>>> lstart 08049EB1 Unknown Unknown Unknown<br>
>>>>>><br>
>>>>>> 0.0u 0.0s 0:00.03 0.0% 0+0k 8+72io 0pf+0w<br>
>>>>>> error: command /usr/local/wien2k/lstart lstart.def failed<br>
>>>>>><br>
>>>><br>
>> --------------------------------------------------------------------------<br>
>>>><br>
>>>>>> So, the previous compiling warning must be a real error and<br>
>>>>>> apparently it<br>
>>>>>> affects to icc configuration and specifically to W2kutils.c program.<br>
>>>>>><br>
>>>>>> Any idea about how fix the problem by using the icc compiler?<br>
>>>>>> I ve sourced all variables compilers.<br>
>>>>>> I do not know if it works with other c-compiler but first I would<br>
>>>>>> like to<br>
>>>>>> use icc.<br>
>>>>>><br>
>>>>>> Thanks for any comments.<br>
>>>>>> Sincerely,<br>
>>>>>> César de la Fuente.<br>
>>>>>><br>
>>>>>><br>
>>>>> _______________________________________________<br>
>>>>> Wien mailing list<br>
>>>>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
>>>>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>>>>><br>
>>>>><br>
>>>><br>
>>>><br>
>>>> --<br>
>>>> Laurence Marks<br>
>>>> Department of Materials Science and Engineering<br>
>>>> MSE Rm 2036 Cook Hall<br>
>>>> 2220 N Campus Drive<br>
>>>> Northwestern University<br>
>>>> Evanston, IL 60208, USA<br>
>>>> Tel: <a href="tel:%28847%29%20491-3996">(847) 491-3996</a> Fax: <a href="tel:%28847%29%20491-7820">(847) 491-7820</a><br>
>>>> email: L-marks at northwestern dot edu<br>
>>>> Web: <a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><br>
>>>> Chair, Commission on Electron Crystallography of IUCR<br>
>>>> <a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu/</a><br>
>>>> Electron crystallography is the branch of science that uses electron<br>
>>>> scattering and imaging to study the structure of matter.<br>
>>>> _______________________________________________<br>
>>>> Wien mailing list<br>
>>>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
>>>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>>>> _______________________________________________<br>
>>>> Wien mailing list<br>
>>>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
>>>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>>>><br>
>>>> _______________________________________________<br>
>>>> Wien mailing list<br>
>>>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
>>>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>>>><br>
>>>><br>
>>><br>
>>><br>
>><br>
><br>
> --<br>
><br>
> P.Blaha<br>
> --------------------------------------------------------------------------<br>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> Phone: <a href="tel:%2B43-1-58801-15671">+43-1-58801-15671</a> FAX: <a href="tel:%2B43-1-58801-15698">+43-1-58801-15698</a><br>
> Email: <a href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW:<br>
> <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/theochem/</a><br>
> --------------------------------------------------------------------------<br>
><br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
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><br>
<br>
<br>
<br>
</div></div>--<br>
<div><div></div><div class="h5">Laurence Marks<br>
Department of Materials Science and Engineering<br>
MSE Rm 2036 Cook Hall<br>
2220 N Campus Drive<br>
Northwestern University<br>
Evanston, IL 60208, USA<br>
Tel: <a href="tel:%28847%29%20491-3996">(847) 491-3996</a> Fax: <a href="tel:%28847%29%20491-7820">(847) 491-7820</a><br>
email: L-marks at northwestern dot edu<br>
Web: <a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><br>
Chair, Commission on Electron Crystallography of IUCR<br>
<a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu/</a><br>
Electron crystallography is the branch of science that uses electron<br>
scattering and imaging to study the structure of matter.<br>
_______________________________________________<br>
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</div></div></blockquote></div><br>