<div dir="ltr"><div dir="ltr"><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small;color:#000000">At what level of optimization? Once I replaced the "$omp simd" with "$omp parallel do" charge.f compiled fine with -O0-3 and with/without -qopenmp.</div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small;color:#000000"><br></div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small;color:#000000">-c -xAVX2 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -O3 (-qopenmp)</div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small;color:#000000"><br></div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small;color:#000000">N.B., simpler is probably to just comment out the $omp simd completely, as it is not central to any time-sensitive code, charge.f is intended to be accurate and well-conditioned instead.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Dec 30, 2024 at 12:24 PM Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">I don't have troubles with charge.f, see my next mail<br>
I just have to cook and eat my dinner first<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Physics<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
________________________________________<br>
Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von Laurence Marks [<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>]<br>
Gesendet: Montag, 30. Dezember 2024 19:09<br>
An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] ifort classic compiler now discontinued in one-api 2025.0 online repositories<br>
<br>
Probably better to include a space after:<br>
sed 's/ simd / parallel do /' charge.f_old > charge.f<br>
N.B., I have not checked the accuracy. While dnrm2 is very accurate, Intel's ddot is not for whatever reason.<br>
___<br>
Emeritus Professor Laurence Marks (Laurie)<br>
Department of Materials Science and Engineering, Northwestern University<br>
<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a><<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu</a>><br>
"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi<br>
<br>
On Mon, Dec 30, 2024, 11:38 Laurence Marks <<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a><mailto:<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>>> wrote:<br>
Try this:<br>
<br>
cd $WIENROOT/SRC_Globals<br>
cp charge.f charge.f_old<br>
sed 's/ simd / parallel do/' charge.f_old > charge.f<br>
<br>
At least with my version of ifx (ifx (IFORT) 2021.1 Beta 20201113) the "$omp simd" lines fail even without -qopenmp. However, when they are converted to a straight parallel do they work fine. There are some pages noting issues if you search for "ifx omp simd".<br>
<br>
On Fri, Dec 27, 2024 at 11:49 AM Laurence Marks <<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a><mailto:<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>>> wrote:<br>
I will send a few variants of charge.f next week. The cleanest solution is probably to add to relevant routines something like<br>
#ifdef _IFX<br>
$NOOPTOMIZE<br>
#endif<br>
<br>
I don't have access at the moment to the ifx docu to determine what the right directives are.<br>
<br>
---<br>
Emeritus Professor Laurence Marks (Laurie)<br>
<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a><<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu</a>><br>
<a href="https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en" rel="noreferrer" target="_blank">https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en</a><br>
"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi<br>
<br>
On Fri, Dec 27, 2024, 16:04 Gavin Abo <<a href="mailto:gabo13279@gmail.com" target="_blank">gabo13279@gmail.com</a><mailto:<a href="mailto:gabo13279@gmail.com" target="_blank">gabo13279@gmail.com</a>>> wrote:<br>
<br>
The problem I've encountered with using -standard-semantics is that only lapw0 and lapw1 don't compile with unreferenced errors (e.g., libxc). Currently, a work around seems to be to recompile lapw0 and lapw1 with -O0 without -standard-semantics.<br>
<br>
I tried removing -pad but the segmentation error still happens:<br>
<br>
username@computername:~/WIEN2k/SRC_dstart$ grep 'OPT =' Makefile<br>
FOPT = -O -FR -mp1 -w -prec_div -pc80 -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include $(OMP_SWITCH)<br>
FPOPT = -O -FR -mp1 -w -prec_div -pc80 -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include $(OMP_SWITCHP) $(OMP_SWITCHP)<br>
username@computername:~/WIEN2k/SRC_dstart$ make<br>
...<br>
make dstart FORT=ifx FFLAGS=' -O -FR -mp1 -w -prec_div -pc80 -ip -DINTEL_VML -traceback -assume buffered_io -I/opt/intel/oneapi/mkl/2025.0/include -qopenmp '<br>
make[1]: Entering directory '/home/username/WIEN2k/SRC_dstart'<br>
...<br>
ifx -O -FR -mp1 -w -prec_div -pc80 -ip -DINTEL_VML -traceback -assume buffered_io -I/opt/intel/oneapi/mkl/2025.0/include -qopenmp -c charge.f<br>
#0 0x0000615e21717b41<br>
#1 0x0000615e2177c457<br>
#2 0x0000615e2177c585<br>
#3 0x0000071d83e45320<br>
#4 0x0000615e2089cba0<br>
#5 0x0000615e22ab0f28<br>
#6 0x0000615e21089b27<br>
#7 0x0000615e2108966c<br>
#8 0x0000615e2125b59a<br>
#9 0x0000615e20fc7253<br>
#10 0x0000615e20e7e752<br>
#11 0x0000615e20c0baac<br>
#12 0x0000615e20c0ac9d<br>
#13 0x0000615e20c0abf1<br>
#14 0x0000615e20febfe2<br>
#15 0x0000615e20bb0c1c<br>
#16 0x0000615e208f2e94<br>
#17 0x0000615e208f2cb9<br>
#18 0x0000615e20869241<br>
#19 0x0000615e20868f71<br>
#20 0x0000615e2097f34a<br>
#21 0x0000615e2097f121<br>
#22 0x0000615e20e9c8a9<br>
#23 0x0000615e216b4cfa<br>
#24 0x0000615e216b2a37<br>
#25 0x0000615e2165e64b<br>
#26 0x0000615e2183a704<br>
#27 0x0000071d83e2a1ca<br>
#28 0x0000071d83e2a28b __libc_start_main + 139<br>
#29 0x0000615e2149519e<br>
<br>
charge.f: error #5633: **Internal compiler error: segmentation violation signal raised** 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>
compilation aborted for charge.f (code 3)<br>
<br>
...<br>
<br>
Gavin<br>
<br>
__________________<br>
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<br>
<br>
--<br>
Emeritus Professor Laurence Marks (Laurie)<br>
Northwestern University<br>
Webpage<<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu</a>> and Google Scholar link<<a href="http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en" rel="noreferrer" target="_blank">http://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<br>
_______________________________________________<br>
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</blockquote></div><div><br clear="all"></div><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr">Emeritus Professor Laurence Marks (Laurie)<div>Northwestern University<br><div><a href="http://www.numis.northwestern.edu" target="_blank">Webpage</a> and <a href="http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en" target="_blank">Google Scholar link</a></div><div>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi</div></div></div></div>
</div>