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<p>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.</p>
<p>I tried removing -pad but the segmentation error still happens:<br>
</p>
<p>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)</p>
<p>...<br>
</p>
Gavin<br>
WIEN2k user<br>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 12/27/2024 8:37 AM, Laurence Marks
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CANkSMZB5hqZsS+6wrvKb00rPpWfz3LHzHU1FDpRJU8n5j2kHrw@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="auto">
<div>Try removing -pad</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>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, Dec 27, 2024, 15:15
Gavin Abo <<a href="mailto:gabo13279@gmail.com"
moz-do-not-send="true" class="moz-txt-link-freetext">gabo13279@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote"
style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<p>As seen below, the timing of dstart looks like it got
better using -O. I came across a comment that Intel
Fortran does not default to -standard-semantics unless you
ask for it at:<br>
</p>
<p><a
href="https://fortran-lang.discourse.group/t/strange-issue-with-ifx-compiler-and-assume-recursion/7013/3"
target="_blank" rel="noreferrer" moz-do-not-send="true"
class="moz-txt-link-freetext">https://fortran-lang.discourse.group/t/strange-issue-with-ifx-compiler-and-assume-recursion/7013/3</a><br>
</p>
<p>Giving that a try, dstart compiled with -O.<br>
</p>
<p><b><u>Timing with -O0</u></b><br>
</p>
<p>username@computername:~/wiendata/TiC$ x dstart<br>
C T F<br>
DSTART ENDS<br>
2.733u 0.006s 0:02.74 99.6% 0+0k 0+368io 0pf+0w<br>
username@computername:~/wiendata/TiC$ cd
$WIENROOT/SRC_dstart<br>
username@computername:~/WIEN2k/SRC_dstart$ grep 'OPT ='
Makefile<br>
FOPT = -O0 -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -assume buffered_io
-I$(MKLROOT)/include $(OMP_SWITCH) <br>
FPOPT = -O0 -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -assume buffered_io
-I$(MKLROOT)/include $(OMP_SWITCHP) $(OMP_SWITCHP)</p>
<p><u><b>Segmentation compile error with -O</b></u><br>
</p>
<p>username@computername:~/WIEN2k/SRC_dstart$ gedit Makefile<br>
username@computername:~/WIEN2k/SRC_dstart$ grep 'OPT ='
Makefile<br>
FOPT = -O -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -assume buffered_io
-I$(MKLROOT)/include $(OMP_SWITCH) <br>
FPOPT = -O -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -assume buffered_io
-I$(MKLROOT)/include $(OMP_SWITCHP) $(OMP_SWITCHP)<br>
username@computername:~/WIEN2k/SRC_dstart$ make<br>
...<br>
ifx -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
-traceback -assume buffered_io
-I/opt/intel/oneapi/mkl/2025.0/include -qopenmp -c
charge.f<br>
#0 0x00005d3831075b41<br>
#1 0x00005d38310da457<br>
#2 0x00005d38310da585<br>
#3 0x000005d840c45320<br>
#4 0x00005d38301faba0<br>
#5 0x00005d383240ef28<br>
#6 0x00005d38309e7b27<br>
#7 0x00005d38309e766c<br>
#8 0x00005d3830bb959a<br>
#9 0x00005d3830925253<br>
#10 0x00005d38307dc752<br>
#11 0x00005d3830569aac<br>
#12 0x00005d3830568c9d<br>
#13 0x00005d3830568bf1<br>
#14 0x00005d3830949fe2<br>
#15 0x00005d383050ec1c<br>
#16 0x00005d3830250e94<br>
#17 0x00005d3830250cb9<br>
#18 0x00005d38301c7241<br>
#19 0x00005d38301c6f71<br>
#20 0x00005d38302dd34a<br>
#21 0x00005d38302dd121<br>
#22 0x00005d38307fa8a9<br>
#23 0x00005d3831012cfa<br>
#24 0x00005d3831010a37<br>
#25 0x00005d3830fbc64b<br>
#26 0x00005d3831198704<br>
#27 0x000005d840c2a1ca<br>
#28 0x000005d840c2a28b __libc_start_main + 139<br>
#29 0x00005d3830df319e<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>
</p>
<p><b><u>Compile with -O and -standard-semantics</u></b><br>
</p>
<p>username@computername:~/WIEN2k/SRC_dstart$ gedit Makefile<br>
username@computername:~/WIEN2k/SRC_dstart$ grep 'OPT ='
Makefile<br>
FOPT = -O -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -assume buffered_io
-I$(MKLROOT)/include $(OMP_SWITCH) -standard-semantics<br>
FPOPT = -O -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -assume buffered_io
-I$(MKLROOT)/include $(OMP_SWITCHP) $(OMP_SWITCHP)
-standard-semantics<br>
username@computername:~/WIEN2k/SRC_dstart$ make<br>
...<br>
username@computername:~/WIEN2k/SRC_dstart$ cp dstart
../dstart<br>
username@computername:~/WIEN2k/SRC_dstart$ cp dstart_mpi
../dstart_mpi<br>
username@computername:~/WIEN2k/SRC_dstart$ cd
~/wiendata/TiC</p>
<p><b><u>Timing with </u></b><b><u>-O and
-standard-semantics</u></b></p>
<p>username@computername:~/wiendata/TiC$ x dstart<br>
DSTART ENDS<br>
0.732u 0.008s 0:00.74 98.6% 0+0k 0+368io 0pf+0w<br>
</p>
<p>Kind Regards,</p>
Gavin<br>
WIEN2k user<br>
<div><br>
</div>
<div>On 12/27/2024 1:59 AM, Peter Blaha wrote:<br>
</div>
<blockquote type="cite">I'd expect this slow code is due to
the switching off of optimization (-O0), and not due to a
general problem of ifx with complex numbers. <br>
<br>
If you do -O0 globally, the code will obviously be MUCH
slower, exactly as you have found out. <br>
<br>
Compilation with ifx would need a "special" strategy,
compiling only the routines where optimization fails with
-O0, all the rest with -O, like: <br>
<br>
Makefile with -O <br>
make <br>
compile the routine where it fails by hand: <br>
ifx -O0 .... -c failing_routine.f <br>
make <br>
<br>
continue the 2 lines above until it finishes. As far as I
remember, -O0 was required only for non-time-critical
routines. <br>
<br>
Obviously, this is only a solution for experts. I'll see
if I can come up with more specific Makefiles for ifx,
where the problematic routines are compiled automatically
without optimization. <br>
<br>
In any case, it would be interesting to see, if the code
produced by this scheme is (almost) as fast as the ifort
code. <br>
<br>
Best regards <br>
Peter <br>
<br>
<br>
<br>
Am 26.12.2024 um 12:10 schrieb Michael Fechtelkord via
Wien: <br>
<blockquote type="cite">Hello all, <br>
<br>
<br>
thanks Gavin for your efforts concerning the ifx
compiler and the complete compilation of the code. <br>
<br>
<br>
The compilation of the code with ifx is much faster, but
the compiled WIEN2k code is much faster when compiled
with ifort 2021.13.1. <br>
<br>
I have run a NMR calculation of KAlF4 with ifx and ifort
compiled code and the ifort compiled code takes half of
the time of the ifx compiled code (16 minutes vs. 28
minutes). <br>
<br>
This is due to the fact that the handling of complex
data is still better done with ifort compiled code. I
read a few postings concerning this fact and I think
this is still valid for the current version of ifx. <br>
<br>
<br>
<a
href="https://community.intel.com/t5/Intel-Fortran-Compiler/IFX-vs-IFORT"
target="_blank" rel="noreferrer"
moz-do-not-send="true" class="moz-txt-link-freetext">https://community.intel.com/t5/Intel-Fortran-Compiler/IFX-vs-IFORT</a>-
performance-difference/m-p/1472018#M165800 <br>
<br>
<br>
Happy Christmas to all! <br>
<br>
Michael <br>
<br>
<br>
Am 21.12.2024 um 18:02 schrieb Gavin Abo: <br>
<blockquote type="cite"> <br>
Thanks for the hint about using -O0 when using ifx
2025.0.4. <br>
<br>
I compiled WIEN2k 24.1 with it, and it built without
errors. I was even able to compile elpa with it. <br>
<br>
I documented the steps I used should others be
interested in them and put them in a file that should
be at: <br>
<br>
<a
href="https://github.com/gsabo/WIEN2k-Docs/blob/main/" target="_blank"
rel="noreferrer" moz-do-not-send="true"
class="moz-txt-link-freetext">https://github.com/gsabo/WIEN2k-Docs/blob/main/</a>
WIEN2k24.1_Ubuntu22.04_Install_with_OneAPI(ifx).pdf <br>
<br>
The TiC example also ran fine. Screenshots of it are
in another file here: <br>
<br>
<a
href="https://github.com/gsabo/WIEN2k-Docs/blob/main/" target="_blank"
rel="noreferrer" moz-do-not-send="true"
class="moz-txt-link-freetext">https://github.com/gsabo/WIEN2k-Docs/blob/main/</a>
WIEN2k24.1%20TiC%20Example(ifx).pdf <br>
<br>
Gavin <br>
WIEN2k user <br>
On 10/30/2024 7:03 AM, Michael Fechtelkord via Wien
wrote: <br>
<blockquote type="cite"> <br>
I just compiled the WIEN2k code with ifx (2025.0.0)
again, regarding Peter's recommendations .. and only
a few errors remain now (all compiled without
optimisation using -O0 flag) : <br>
<br>
<br>
SRC_3ddens/compile.msg:make: *** [Makefile:65:
3ddens] Fehler 1 <br>
SRC_reformat/compile.msg:reformat.c:3:1: Fehler:
Rückgabetyp ist auf »int« voreingestellt
[-Wimplicit-int] <br>
SRC_reformat/compile.msg:make: *** [Makefile:40:
reformat.o] Fehler 1 <br>
<br>
SRC_3ddens <br>
ifx -o ./3ddens modules.o fft_modules.o 3ddens.o
setfft2.o stern.o rotdef.o rotato.o rotat.o charge.o
calculate_neighbours.o ylm.o radial.o sum.o interp.
<br>
o gener.o vnorm.o latgen.o rotate.o reduc.o
write_xsf.o write_stm.o primitive_cell.o
read_struct.o atom_sphere_dens.o -L/usr/local/lib64
-lfftw3 -lfftw3 <br>
_omp -O0 -xAVX2 -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML - traceback -assume buffered_io
-I/opt/intel/oneapi/mkl/2025.0/include -DFFTW3
-DFFTW_OMP <br>
-I/usr/local/include -qopenmp
-L/opt/intel/oneapi/mkl/2025.0/lib/ - lpthread -lm
-ldl -liomp5 <br>
/usr/lib64/gcc/x86_64-suse-linux/14/../../../../x86_64-suse-linux/
bin/ld: 3ddens.o: in function
`dfftw_init_threads_.t1225p': <br>
ifx24sU4Q.i:(.text+0xf797): undefined reference to
`dfftw_init_threads_' <br>
/usr/lib64/gcc/x86_64-suse-linux/14/../../../../x86_64-suse-linux/
bin/ld: 3ddens.o: in function
`dfftw_plan_with_nthreads_.t1230p': <br>
ifx24sU4Q.i:(.text+0xf7b7): undefined reference to
`dfftw_plan_with_nthreads_' <br>
make: *** [Makefile:65: 3ddens] Fehler 1 <br>
<br>
SRC_reformat <br>
rm -f reformat.o <br>
cc -c reformat.c <br>
reformat.c:3:1: Fehler: Rückgabetyp ist auf »int«
voreingestellt [- Wimplicit-int] <br>
3 | main(argc,argv) <br>
| ^~~~ <br>
make: *** [Makefile:40: reformat.o] Fehler 1 <br>
<br>
<br>
Best regards, <br>
<br>
Michael <br>
<br>
-- <br>
Dr. Michael Fechtelkord <br>
<br>
Institut für Geologie, Mineralogie und Geophysik <br>
Ruhr-Universität Bochum <br>
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<br>
Institut für Geologie, Mineralogie und Geophysik <br>
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