<div>Dear Prof. Blaha and fellow WIEN2k users,</div><div><br></div><div>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):</div>
<div><br></div><div>FOPT = -g -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -I/opt/intel/mkl/include -O2</div><div>LDFLAGS = $(FOPT) -L/opt/intel/mkl/lib/intel64 -pthread</div><div>R_LIBS = -Wl,--start-group -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -Wl,--end-group -openmp -lpthread</div>
<div><br></div><div>You can choose an R_LIBS line appropriate to your architecture (32bit vs 64bit) by using the MKL link line advisor: <a href="http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/">http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/</a></div>
<div><br></div><div>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):</div><div><br></div><div>/opt/intel/mkl/lib/intel64</div><div>/opt/intel/lib/intel64</div>
<div><br></div><div>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):</div><div><br></div><div>lapw0</div><div>lstart</div>
<div>txspec</div><div><br></div><div>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.</div>
<div><br></div>--<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 8:40 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
I installed Intel ifort12 (l_fcompxe_2011.1.107) on my machine and started some<br>
tests.<br>
<br>
Yes, when compiling lstart with defaults it crashes with<div class="im"><br>
forrtl: severe (71): integer divide by zero<br>
Image PC Routine Line Source<br></div>
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:<div><div></div><div class="h5"><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear sir,<br>
<br>
The line you mentioned for solving the problem of lstart by using ifort(12)<br>
+ gcc was already included in the "insld.f" file, at around the line 114 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 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>
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 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" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>
[mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">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 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>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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>
</blockquote>
problem:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
----------------------------------------------<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>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>
[mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">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" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>
[<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>]&quot; im Auftrag von<br>
&quot;Laurence Marks [<a href="mailto:L-marks@northwestern.edu" target="_blank">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" target="_blank">cesar@unizar.es</a>>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
That is quite strange because I use to follow the instructions of the<br>
</blockquote>
novel<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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 bug<br>
</blockquote>
in<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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 starts<br>
</blockquote>
to<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>
[mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>] En nombre de Laurence<br>
</blockquote>
Marks<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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" target="_blank">cesar@unizar.es</a>> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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 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>
</blockquote></blockquote>
usually<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
done.<br>
<br>
As expected, it stops at x lstart program showing me up the next<br>
warning:<br>
<br>
<br>
</blockquote></blockquote>
<br>
</blockquote></blockquote>
--------------------------------------------------------------------------<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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>
</blockquote></blockquote>
<br>
</blockquote></blockquote>
--------------------------------------------------------------------------<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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>
</blockquote>
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<br>
<br>
</blockquote>
<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" target="_blank"></a><a href="tel:%28847%29%20491-3996" target="_blank">(847) 491-3996</a> Fax: <a href="tel:%28847%29%20491-7820" target="_blank"></a><a href="tel:%28847%29%20491-7820" target="_blank">(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>
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<br>
<br>
</blockquote>
<br>
<br>
</blockquote>
<br>
</blockquote>
<br>
-- <br>
<br></div></div>
P.Blaha<br>
--------------------------------------------------------------------------<br><font color="#888888">
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: <a href="tel:%2B43-1-58801-15671" target="_blank"></a><a href="tel:%2B43-1-58801-15671" target="_blank">+43-1-58801-15671</a> FAX: <a href="tel:%2B43-1-58801-15698" target="_blank"></a><a href="tel:%2B43-1-58801-15698" target="_blank">+43-1-58801-15698</a><br>
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