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<p>Dear Laurence,</p>
<p><br>
</p>
<p>you are absolutely right. I have overseen the functions following
the KSum3 subroutine. They all fail. The compilation of charge.f
does only succeed with no optimization using (-O0). I will also
report this to Intel, hoping they will find the bug and publish a
new compiler version.</p>
<p>The -O0 flag narrows down the number of errors significantly and
only a few still remain:</p>
<p>Compile time errors (if any) were:<br>
SRC_lapw5/compile.msg:SearchZ_tmp_.F(114): error #5623: **Internal
compiler error: internal abort** Please report this error along
with the circumstances in which it occurred in a Software Problem
Report. Note: File and line given may not be explicit cause of
this error.<br>
SRC_lapw5/compile.msg:SearchZ_tmp_.F(114): error #5623: **Internal
compiler error: internal abort** Please report this error along
with the circumstances in which it occurred in a Software Problem
Report. Note: File and line given may not be explicit cause of
this error.<br>
SRC_3ddens/compile.msg:make: *** [Makefile:65: 3ddens] Fehler 1<br>
SRC_dstart/compile.msg:make[1]: *** [Makefile:99: dstart] Fehler 1<br>
SRC_dstart/compile.msg:make: *** [Makefile:90: seq] Fehler 2<br>
SRC_lapw5/compile.msg:make[1]: *** [Makefile:122: SearchZ.o]
Fehler 3<br>
SRC_lapw5/compile.msg:make: *** [Makefile:74: real] Fehler 2<br>
SRC_lapw5/compile.msg:make[1]: *** [Makefile:122: SearchZ.o]
Fehler 3<br>
SRC_lapw5/compile.msg:make: *** [Makefile:77: complex] Fehler 2<br>
</p>
<p>I will look up the compile.msg files, if I can find something
helpful. Also still an Internal compiler error remains for
SearchZ_tmp_.F. Errors are CPU independent (tried it on a 14900k
as well as a 9900k). <br>
</p>
<p><br>
</p>
<p>Best regards,</p>
<p>Michael</p>
<p><br>
</p>
<div class="moz-cite-prefix">Am 27.10.2024 um 22:58 schrieb Laurence
Marks:<br>
</div>
<blockquote type="cite"
cite="mid:CANkSMZARJJ6TnVrkh4W1moD8FK3dvFnk0YAoH4diQPnshw3Kjw@mail.gmail.com">
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<div>Ksum3.f is short, please recheck.</div>
<div dir="auto"><br>
</div>
<div dir="auto">Note, these are not coding errors. The message
from Intel indicates that their compiler messed up.
How...unclear. It would be good to report the issue to
Intel.</div>
<div dir="auto"><br>
</div>
<div dir="auto">Try -O1, in other words reduce the
optimization until the issue goes away.</div>
<div><br>
</div>
<div data-smartmail="gmail_signature">---<br>
Emeritus Professor Laurence Marks (Laurie)<br>
<a href="http://www.numis.northwestern.edu"
moz-do-not-send="true">www.numis.northwestern.edu</a><br>
<a
href="https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en"
moz-do-not-send="true">https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en</a><br>
"Research is to see what everybody else has seen, and to
think what nobody else has thought" Albert Szent-Györgyi</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sun, Oct 27, 2024,
16:12 Michael Fechtelkord via Wien <<a
href="mailto:wien@zeus.theochem.tuwien.ac.at"
moz-do-not-send="true" class="moz-txt-link-freetext">wien@zeus.theochem.tuwien.ac.at</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote"
style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hello
Peter,<br>
<br>
<br>
I isolated the two subroutines causing the error.<br>
<br>
<br>
Those are SUBROUTINE CHARGEF and subroutine KSum3, which
are the two <br>
longest subroutines ( 106 and 122 lines). All others are
quite short and <br>
compile without errors. I assume the length leads to the
crashes.<br>
<br>
I will try also another computer to exclude hardware
issues.<br>
<br>
<br>
Best regards,<br>
<br>
Michael<br>
<br>
<br>
<br>
Am 27.10.2024 um 20:04 schrieb Peter Blaha:<br>
> charge.f is in SRC_Globals (in the other SRC_* dirs
there should only <br>
> be a softlink to it.<br>
><br>
> charge.f contains several subroutines/functions.
Maybe this fact or <br>
> that there are too many may cause the problem.<br>
><br>
> The way to debug is to split this charge.f into
several files (maybe <br>
> use "bisection") and compile each part individually
until the problem <br>
> can be located (or is gone).<br>
><br>
> In SRC_Globals split it into two parts and<br>
><br>
> mpiifx -O3 -xAVX2 -FR -mp1 -w -prec_div -pc80 -pad
-ip -DINTEL_VML -<br>
> traceback -assume buffered_io
-I/opt/intel/oneapi/mkl/2025.0/include -<br>
> qopenmp -DParallel -c c1.f<br>
><br>
> and<br>
><br>
> mpiifx -O3 -xAVX2 -FR -mp1 -w -prec_div -pc80 -pad
-ip -DINTEL_VML -<br>
> traceback -assume buffered_io
-I/opt/intel/oneapi/mkl/2025.0/include -<br>
> qopenmp -DParallel -c c2.f<br>
><br>
><br>
> If a problem occurs, split further ...<br>
> ---------------------------------------------<br>
> SearchZ.F (was added by L. Marks)<br>
><br>
> maybe one needs a "external RHOSTM" statement at
the beginning.<br>
><br>
> > call
RTBIS(RHOSTM,X1,X2,XACC,CTarget,ISTM,RT)<br>
> > ---------------------------^<br>
><br>
> Rhostm is a function, passed into a subroutine ....<br>
><br>
><br>
> Am 27.10.2024 um 19:17 schrieb Michael Fechtelkord
via Wien:<br>
>> Dear all,<br>
>><br>
>><br>
>> the libxc problem does not longer exist. I used
the newest ifx <br>
>> version now. Most parts of WIEN2k compile without
problems. Two <br>
>> source files still make problems.<br>
>><br>
>><br>
>> 1) charge.f (in different source directories,
same error always)<br>
>><br>
>> mpiifx -O3 -xAVX2 -FR -mp1 -w -prec_div -pc80
-pad -ip -DINTEL_VML - <br>
>> traceback -assume buffered_io
-I/opt/intel/oneapi/mkl/2025.0/include <br>
>> - qopenmp -DParallel -c charge.f<br>
>> #0 0x000000000310cce1<br>
>> #1 0x00000000031715d7<br>
>> #2 0x0000000003171705<br>
>> #3 0x0000148436a57980<br>
>> #4 0x0000000002291d60<br>
>> #5 0x00000000044a6048<br>
>> #6 0x0000000002a7aa37<br>
>> #7 0x0000000002a7a57c<br>
>> #8 0x0000000002c4c4ca<br>
>> #9 0x00000000029b8173<br>
>> #10 0x00000000028743b2<br>
>> #11 0x000000000260103c<br>
>> #12 0x000000000260022d<br>
>> #13 0x0000000002600181<br>
>> #14 0x00000000029ddd62<br>
>> #15 0x00000000025a617c<br>
>> #16 0x00000000022e8064<br>
>> #17 0x00000000022e7e89<br>
>> #18 0x000000000225e401<br>
>> #19 0x000000000225e131<br>
>> #20 0x000000000237461a<br>
>> #21 0x00000000023743f1<br>
>> #22 0x00000000028924e9<br>
>> #23 0x00000000030a9e9a<br>
>> #24 0x00000000030a7bd7<br>
>> #25 0x00000000030537eb<br>
>> #26 0x000000000322f884<br>
>> #27 0x0000148436a40eec<br>
>> #28 0x0000148436a40fb5
__libc_start_main + 135<br>
>> #29 0x0000000002e8a34e<br>
>><br>
>> charge.f: error #5633: **Internal compiler error:
segmentation <br>
>> violation signal raised** Please report this
error along with the <br>
>> circumstances in which it occurred in a So<br>
>> ftware Problem Report. Note: File and line given
may not be explicit <br>
>> cause of this error.<br>
>> compilation aborted for charge.f (code 3)<br>
>><br>
>> 2) SearchZ_tmp_.F<br>
>><br>
>> ifx -O3 -xAVX2 -FR -mp1 -w -prec_div -pc80 -pad
-ip -DINTEL_VML - <br>
>> traceback -assume buffered_io
-I/opt/intel/oneapi/mkl/2025.0/include <br>
>> -c SearchZ_tmp_.F<br>
>> #0 0x000000000310cce1<br>
>> #1 0x00000000031715d7<br>
>> #2 0x000000000315cfda<br>
>> #3 0x0000000003073fb6<br>
>> #4 0x00000000030c411e<br>
>> #5 0x00000000031063e6<br>
>> #6 0x000000000310002f<br>
>> #7 0x00000000030fe080<br>
>> #8 0x00000000030fd24d<br>
>> #9 0x00000000031bf819<br>
>> #10 0x00000000031bfe05<br>
>> #11 0x00000000031bcff8<br>
>> #12 0x00000000031bf819<br>
>> #13 0x00000000031bfe05<br>
>> #14 0x00000000031c2909<br>
>> #15 0x00000000031bf819<br>
>> #16 0x00000000031bcc3e<br>
>> #17 0x00000000031bf819<br>
>> #18 0x000000000305397b<br>
>> #19 0x0000000003053317<br>
>> #20 0x000000000322f884<br>
>> #21 0x000015481a240eec<br>
>> #22 0x000015481a240fb5
__libc_start_main + 135<br>
>> #23 0x0000000002e8a34e<br>
>><br>
>> SearchZ_tmp_.F(114): error #5623: **Internal
compiler error: internal <br>
>> abort** Please report this error along with the
circumstances in <br>
>> which it occurred in a Software Prob<br>
>> lem Report. Note: File and line given may not be
explicit cause of <br>
>> this error.<br>
>> call
RTBIS(RHOSTM,X1,X2,XACC,CTarget,ISTM,RT)<br>
>> ---------------------------^<br>
>> compilation aborted for SearchZ_tmp_.F (code 3)<br>
>><br>
>><br>
>> Best regards,<br>
>><br>
>> Michael<br>
>><br>
>><br>
>><br>
>><br>
>> Am 27.10.2024 um 15:21 schrieb Michael
Fechtelkord via Wien:<br>
>>> Dear all,<br>
>>><br>
>>><br>
>>> just a few new results and informatuion using
the Intel ifx <br>
>>> compiler. ELPA, FFTW, LIBXC and MPICH compile
fine and also check <br>
>>> procedure shows no errors.<br>
>>><br>
>>><br>
>>> WIEN2k seems to have problems when using no
explicit types for <br>
>>> variables. A short summary of the errors all
in libxc_mod.F:<br>
>>><br>
>>> SRC_lapw0/compile.msg:libxc_mod.F(4): error
#7002: Error in opening <br>
>>> the compiled module file. Check INCLUDE
paths. [XC_F03_LIB_M]<br>
>>> SRC_lapw0/compile.msg:libxc_mod.F(9): error
#6457: This derived type <br>
>>> name has not been declared. [XC_F03_FUNC_T]<br>
>>> SRC_lapw0/compile.msg:libxc_mod.F(10): error
#6457: This derived <br>
>>> type name has not been declared.
[XC_F03_FUNC_INFO_T]<br>
>>> SRC_lapw0/compile.msg:libxc_mod.F(22): error
#6404: This name does <br>
>>> not have a type, and must have an explicit
type. [XC_FUNC_X]<br>
>>> SRC_lapw0/compile.msg:libxc_mod.F(22): error
#6404: This name does <br>
>>> not have a type, and must have an explicit
type. [XC_UNPOLARIZED]<br>
>>> SRC_lapw0/compile.msg:libxc_mod.F(23): error
#6404: This name does <br>
>>> not have a type, and must have an explicit
type. [XC_FUNC_C]<br>
>>> SRC_lapw0/compile.msg:libxc_mod.F(25): error
#6404: This name does <br>
>>> not have a type, and must have an explicit
type. [XC_POLARIZED]<br>
>>> SRC_lapw0/compile.msg:libxc_mod.F(38): error
#6404: This name does <br>
>>> not have a type, and must have an explicit
type. [XC_INFO_C]<br>
>>> SRC_lapw0/compile.msg:libxc_mod.F(38): error
#6404: This name does <br>
>>> not have a type, and must have an explicit
type. [XC_F03_FUNC_GET_INFO]<br>
>>> SRC_lapw0/compile.msg:libxc_mod.F(39): error
#6404: This name does <br>
>>> not have a type, and must have an explicit
type. [XC_INFO_X]<br>
>>> SRC_lapw0/compile.msg:libxc_mod.F(40): error
#6404: This name does <br>
>>> not have a type, and must have an explicit
type. <br>
>>> [XC_F03_FUNC_INFO_GET_FLAGS]<br>
>>> SRC_lapw0/compile.msg:libxc_mod.F(4): error
#7002: Error in opening <br>
>>> the compiled module file. Check INCLUDE
paths. [XC_F03_LIB_M]<br>
>>> SRC_lapw0/compile.msg:libxc_mod.F(9): error
#6457: This derived type <br>
>>> name has not been declared. [XC_F03_FUNC_T]<br>
>>> SRC_lapw0/compile.msg:libxc_mod.F(10): error
#6457: This derived <br>
>>> type name has not been declared.
[XC_F03_FUNC_INFO_T]<br>
>>> SRC_lapw0/compile.msg:libxc_mod.F(22): error
#6404: This name does <br>
>>> not have a type, and must have an explicit
type. [XC_FUNC_X]<br>
>>> SRC_lapw0/compile.msg:libxc_mod.F(22): error
#6404: This name does <br>
>>> not have a type, and must have an explicit
type. [XC_UNPOLARIZED]<br>
>>> SRC_lapw0/compile.msg:libxc_mod.F(23): error
#6404: This name does <br>
>>> not have a type, and must have an explicit
type. [XC_FUNC_C]<br>
>>> SRC_lapw0/compile.msg:libxc_mod.F(25): error
#6404: This name does <br>
>>> not have a type, and must have an explicit
type. [XC_POLARIZED]<br>
>>> SRC_lapw0/compile.msg:libxc_mod.F(38): error
#6404: This name does <br>
>>> not have a type, and must have an explicit
type. [XC_INFO_C]<br>
>>> SRC_lapw0/compile.msg:libxc_mod.F(38): error
#6404: This name does <br>
>>> not have a type, and must have an explicit
type. [XC_F03_FUNC_GET_INFO]<br>
>>> SR<a
href="https://www.google.com/maps/search/C_lapw0%2Fcompile.msg:l?entry=gmail&source=g"
moz-do-not-send="true">C_lapw0/compile.msg:l</a>ibxc_mod.F(39):
error #6404: This name does <br>
>>> not have a type, and must have an explicit
type. [XC_INFO_X]<br>
>>> SRC_lapw0/compile.msg:libxc_mod.F(40): error
#6404: This name does <br>
>>> not have a type, and must have an explicit
type. <br>
>>> [XC_F03_FUNC_INFO_GET_FLAGS]<br>
>>><br>
>>> In addition Segmenation violation signals
occur in several modules.<br>
>>><br>
>>><br>
>>> Best regards<br>
>>><br>
>>> Michael<br>
>>><br>
><br>
-- <br>
Dr. Michael Fechtelkord<br>
<br>
Institut für Geologie, Mineralogie und Geophysik<br>
Ruhr-Universität Bochum<br>
Universitätsstr. 150<br>
D-44780 Bochum<br>
<br>
Phone: +49 (234) 32-24380<br>
Fax: +49 (234) 32-04380<br>
Email: <a
href="mailto:Michael.Fechtelkord@ruhr-uni-bochum.de"
target="_blank" rel="noreferrer" moz-do-not-send="true"
class="moz-txt-link-freetext">Michael.Fechtelkord@ruhr-uni-bochum.de</a><br>
Web Page: <br>
<a
href="https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/"
rel="noreferrer noreferrer" target="_blank"
moz-do-not-send="true" class="moz-txt-link-freetext">https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/</a><br>
<br>
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</blockquote>
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</div>
</blockquote>
<pre class="moz-signature" cols="72">--
Dr. Michael Fechtelkord
Institut für Geologie, Mineralogie und Geophysik
Ruhr-Universität Bochum
Universitätsstr. 150
D-44780 Bochum
Phone: +49 (234) 32-24380
Fax: +49 (234) 32-04380
Email: <a class="moz-txt-link-abbreviated moz-txt-link-freetext"
href="mailto:Michael.Fechtelkord@ruhr-uni-bochum.de">Michael.Fechtelkord@ruhr-uni-bochum.de</a>
Web Page: <a class="moz-txt-link-freetext"
href="https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/">https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/</a>
</pre>
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