[Wien] A problem with icc and wien2k
César de la Fuente
cesar at unizar.es
Wed Feb 23 17:14:27 CET 2011
Hi again,
It seems that lcore too in TiC example.
start (Wed Feb 23 16:11:44 GMT 2011) with lapw0 (40/99 to go)
cycle 1 (Wed Feb 23 16:11:44 GMT 2011) (40/99 to go)
> lapw0 (16:11:44) 6.1u 0.1s 0:06.41 97.9% 0+0k 6952+424io 13pf+0w
> lapw1 (16:11:51) 0.7u 0.0s 0:01.12 69.6% 0+0k 9440+632io 42pf+0w
> lapw2 (16:11:52) 0.2u 0.0s 0:00.33 100.0% 0+0k 0+392io 0pf+0w
> lcore (16:11:52) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w
error: command /usr/local/wien2k/lcore lcore.def failed
> stop error
-----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: miércoles, 23 de febrero de 2011 16:36
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] A problem with icc and wien2k
Thank's for this info.
So it seems that beside lstart also lapw0 and txspec need to be recompiled
with -O1 !!!
------ ----- ------
I continued to trace the lstart problem. This compiler version is really
stupid:
in case.insld.f insert:
...
DO 119 I=1,NORB
NMAX(I)=NP
L=1
J=NQN(I)-NQL(I)
IF((J-2*(J/2)).EQ.0) L=-L
DQ1(I)=L*NK(I)/IABS(NK(I))
print*,'stupid print to fix ifort12 bug',i ! insert this line
IF (NUC) 111,119,111
111 IF (NK(I)) 112,119,119
112 DQ1(I)=DQ1(I)*(NK(I)-DFL(I))*DVC/Z
119 CONTINUE
....
This print statement inhibits the "overoptimization" due to the compiler and
one can
compile with -O2. (during execution you will get several reminders about the
stupidity of the compiler)
PS: It does not help to set nk=999 at the beginning of insld.f
Am 23.02.2011 16:24, schrieb Eamon McDermott:
> 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 <mailto:eamon.mcdermott at usask.ca>
>
>
> On Wed, Feb 23, 2011 at 8:40 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at
<mailto: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>
> [mailto: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>
> [mailto: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
<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>
> [wien-bounces at zeus.theochem.tuwien.ac.at
<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>]" im Auftrag von
> "Laurence Marks [L-marks at northwestern.edu
<mailto: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
<mailto: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>
> [mailto: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 <mailto: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
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>
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>
>
>
>
> --
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: <tel:%28847%29%20491-3996>(847) 491-3996
<tel:%28847%29%20491-3996> Fax: <tel:%28847%29%20491-7820>(847) 491-7820
<tel:%28847%29%20491-7820>
> email: L-marks at northwestern dot edu
> Web: www.numis.northwestern.edu
<http://www.numis.northwestern.edu>
> Chair, Commission on Electron Crystallography of IUCR
> www.numis.northwestern.edu/
<http://www.numis.northwestern.edu/>
> Electron crystallography is the branch of science that
uses electron
> scattering and imaging to study the structure of matter.
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>
>
>
>
>
> --
>
> P.Blaha
>
--------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: <tel:%2B43-1-58801-15671>+43-1-58801-15671
<tel:%2B43-1-58801-15671> FAX:
<tel:%2B43-1-58801-15698>+43-1-58801-15698 <tel:%2B43-1-58801-15698>
> Email: blaha at theochem.tuwien.ac.at
<mailto:blaha at theochem.tuwien.ac.at> WWW:
http://info.tuwien.ac.at/theochem/
>
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P.Blaha
--------------------------------------------------------------------------
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Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW:
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