<div dir="auto"><div>I have rarely seen -O3 help, I only use -O2</div><div dir="auto">You may want to use -xHost, if you have only one type of cpu. Safer.</div><div><br></div><div data-smartmail="gmail_signature">--<br>Professor Laurence Marks (Laurie)<br>Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br><a href="https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en">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></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Jan 26, 2024, 22:06 Michael Fechtelkord via Wien <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">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"><u></u>
<div text="#000000" bgcolor="#FFFFFF">
<p>Hello all,</p>
<p><br>
</p>
<p>I tried also to use ifx .. it works for elpa, mpich, fftw and
libxc, but the compilation of WIEN2k has too many errors. With the
classic compiler ifort the compilation works fine and also the
workaround for SRC_wplot does resolve the compilation error.</p>
<p>Elpa recommends flags for certain cpu structures using AVX512,
AVX2 etc and uses -O3 instead.</p>
<p><br>
</p>
<p>I was wondering if using "-O3 -xAVX2" in the compiler flags
brings better performance of the WIEN2k code or if its
counterproductive and I should stay with the recommendations?</p>
<p><br>
</p>
<p>Best regards,</p>
<p>Michael <br>
</p>
<p><br>
</p>
<div>Am 25.01.2024 um 23:54 schrieb Laurence
Marks:<br>
</div>
<blockquote type="cite">
<div dir="auto">
<div>From what I can see, ifx is not ready, too much is missing.
I suggest sticking with ifoft.</div>
<div><br>
</div>
<div data-smartmail="gmail_signature">---<br>
Professor Laurence Marks (Laurie)<br>
<a href="http://www.numis.northwestern.edu" target="_blank" rel="noreferrer">www.numis.northwestern.edu</a><br>
<a href="https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en" target="_blank" rel="noreferrer">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>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, Jan 26, 2024, 07:21
Jan Doumont <<a href="mailto:jan.doumont@tuwien.ac.at" target="_blank" rel="noreferrer">jan.doumont@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">Dear
Peter,<br>
<br>
Interestingly, I get the same error when using IFORT with the
newest <br>
oneapi...<br>
<br>
ifort -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
-traceback <br>
-assume buffered_io -I/opt/intel/oneapi/mkl/2024.0/include <br>
-DHAVE_PTR_ALLOC_GENERICS -Ilib -free -gen-interface nosource
<br>
-traceback -g -I../SRC_w2w/lib -I../SRC_w2w/lib -c modules.f
<br>
-olib/modules.o -module lib<br>
ifort: remark #10448: Intel(R) Fortran Compiler Classic
(ifort) is now <br>
deprecated and will be discontinued late 2024. Intel
recommends that <br>
customers transition now to using the LLVM-based Intel(R)
Fortran <br>
Compiler (ifx) for continued Windows* and Linux* support, new
language <br>
support, new language features, and optimizations. Use <br>
'-diag-disable=10448' to disable this message.<br>
modules.f(195): error #6911: The syntax of this substring is
invalid. <br>
[CART]<br>
inw%grid%len = (/ ( sqrt(sum( inw%grid%Cart(:,i)**2
)), i=1,3 ) /)<br>
----------------------------------------------^<br>
compilation aborted for modules.f (code 1)<br>
make: *** [Makefile:140: lib/modules.o] Error 1<br>
<br>
However, I found the following workaround works with both
ifort and ifx <br>
on oneapi 2024:<br>
<br>
do i=1,3<br>
inw%grid%len(i) = sqrt(sum(inw%grid%cart(:,i)**2 ))<br>
end do<br>
<br>
i.e. to replace the implicit loop by an explicit one.<br>
<br>
BW<br>
Jan Doumont<br>
<br>
On 25/01/2024 19:52, Jan Doumont wrote:<br>
> Dear Peter,<br>
><br>
> I could compile wien2k 23.2 with no issues using gfortran
13.2.1 (the <br>
> version supplied with Fedora 39). I double checked the
compile.msg of <br>
> SRC_wplot and there are no errors.<br>
><br>
> Best Wishes<br>
><br>
> Jan Doumont<br>
><br>
><br>
><br>
> On 25/01/2024 19:00, Peter Blaha wrote:<br>
>> Dear users,<br>
>><br>
>> Maybe there is a Fortran expert who knows if this
syntax is correct <br>
>> or not.<br>
>><br>
>> A user reported recently a compilation problem
using the most <br>
>> recent ifort (or ifx, which will become soon the new
fortran <br>
>> compiler) (oneapi-2024.0) in SRC_wplot:<br>
>><br>
>> ifx -O -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback <br>
>> -assume buffered_io
-I/home/aarav/intel/mkl/2024.0/include <br>
>> -DHAVE_PTR_ALLOC_GENERICS -Ilib -free -gen-interface
nosource <br>
>> -traceback -g -I../SRC_w2w/lib -I../SRC_w2w/lib -c
modules.f <br>
>> -olib/modules.o -module lib<br>
>> modules.f(195): error #6911: The syntax of this
substring is invalid. <br>
>> [CART]<br>
>> inw%grid%len = (/( sqrt(sum(
inw%grid%Cart(:,i)**2 )), i=1,3 )/)<br>
>> ---------------------------------------------^<br>
>><br>
>> So the error is in line 195 of SRC_wplot/modules.f.<br>
>><br>
>> It appear ONLY with the most recent oneapi 2024.0,
not with older <br>
>> versions nor with gfortran-12.<br>
>><br>
>> Thus the question is: Is this a compiler bug or is
this due to a very <br>
>> new fortran-standard which this version enforces ?<br>
>> Has anybody an even newer gfortran (higher than
version 12) and can <br>
>> test it with this compiler ?<br>
>><br>
>> Best regards<br>
>> Peter Blaha<br>
><br>
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</blockquote>
<pre 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 href="mailto:Michael.Fechtelkord@ruhr-uni-bochum.de" target="_blank" rel="noreferrer">Michael.Fechtelkord@ruhr-uni-bochum.de</a>
Web Page: <a href="https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/" target="_blank" rel="noreferrer">https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/</a>
</pre>
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