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<p>It worked when I used:</p>
username@computername:~$ cd $WIENROOT/SRC_dstart<br>
username@computername:~/WIEN2k/SRC_dstart$ cp charge.f charge.f_old<br>
username@computername:~/WIEN2k/SRC_dstart$ sed 's/ simd / parallel
do /' charge.f_old > charge.f<br>
username@computername:~/WIEN2k/SRC_dstart$ make<br>
username@computername:~/WIEN2k/SRC_dstart$ cp dstart ../dstart<br>
<p>I first compiled it having the flag -standard-semantics in the
Makefile for FOPT and FPOPT. Then, I compiled it again with
"make" but after a "make clean" without that flag in the FOPT and
FPOPT lines of the Makefile. In both cases, it compiled
successfully.<br>
</p>
<p>The later case used the default SRC_dstart Intel compiler options
produced by the WIEN2k 24.1 siteconfig:</p>
<p>-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -I$(MKLROOT)/include $(OMP_SWITCH)</p>
<p>When the above line of compiler flags was used, the following
shows the terminal output of the successful build (i.e., no link
errors):<br>
</p>
<p>...<br>
ifx -o dstart module.o W2kinit.o atom_read.o atom_write.o
atom_superpos.o charge.o cputim.o cub_xc_back.o deter.o dstart.o
errclr.o errflg.o getfft.o gpoint.o gtfnam.o init.o integrn.o
inter_superpos.o inter_write.o kapp.o kdelta.o ifflim.o
make_inter.o make_neigh_list.o make_spheres.o normal.o
old_dstart.o outerr.o pot_start.o pot_diff.o recpr.o rgen.o
rotate.o rotdef.o setn.o somm1.o somm2.o stern.o somm.o sortag.o
suml.o sumfac.o SymmRot.o W2kutils.o ylm.o AtomsParsE.o kappE.o
DstartFitE.o kappM.o -O -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -assume buffered_io
-I/opt/intel/oneapi/mkl/2025.0/include -qopenmp
-L/opt/intel/oneapi/mkl/2025.0/lib/ -lpthread -lm -ldl -liomp5
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core <br>
make[1]: Leaving directory '/home/username/WIEN2k/SRC_dstart'</p>
<p>The parallel dstart_mpi also compiled successfully in both cases
with that "parallel do" change when I used "make para".<br>
</p>
<p>Thanks,</p>
Gavin<br>
WIEN2k user<br>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 12/30/2024 11:09 AM, Laurence Marks
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CANkSMZAp9C8NZhA1BY3w2VQHVr2KXaabJ+idK6vi3EGJfFbyMg@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="auto">
<div>Probably better to include a space after:</div>
<div dir="auto">sed 's/ simd / parallel do /' charge.f_old >
charge.f</div>
<div>N.B., I have not checked the accuracy. While dnrm2 is very
accurate, Intel's ddot is not for whatever reason.</div>
<div data-smartmail="gmail_signature">___<br>
Emeritus Professor Laurence Marks (Laurie)<br>
Department of Materials Science and Engineering, Northwestern
University<br>
<a href="http://www.numis.northwestern.edu"
moz-do-not-send="true">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</div>
</div>
<br>
<div class="gmail_quote gmail_quote_container">
<div dir="ltr" class="gmail_attr">On Mon, Dec 30, 2024, 11:38
Laurence Marks <<a href="mailto:laurence.marks@gmail.com"
moz-do-not-send="true" class="moz-txt-link-freetext">laurence.marks@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 dir="ltr">
<div class="gmail_default"
style="font-family:arial,sans-serif;font-size:small;color:#000000">Try
this:</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">cd
$WIENROOT/SRC_Globals</div>
<div class="gmail_default"
style="font-family:arial,sans-serif;font-size:small;color:#000000">cp
charge.f charge.f_old</div>
<div class="gmail_default"
style="font-family:arial,sans-serif;font-size:small;color:#000000">sed
's/ simd / parallel do/' charge.f_old > charge.f</div>
<div class="gmail_default"
style="font-family:arial,sans-serif;font-size:small;color:#000000"><br>
</div>
<div class="gmail_default"
style="font-family:arial,sans-serif;font-size:small;color:#000000">At
least with my version of ifx (ifx (IFORT) 2021.1 Beta
20201113) the "$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".</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, Dec 27, 2024 at
11:49 AM Laurence Marks <<a
href="mailto:laurence.marks@gmail.com" target="_blank"
rel="noreferrer" moz-do-not-send="true"
class="moz-txt-link-freetext">laurence.marks@gmail.com</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">
<div dir="auto">
<div dir="auto">I will send a few variants of charge.f
next week. The cleanest solution is probably to add to
relevant routines something like</div>
<div dir="auto">#ifdef _IFX</div>
<div dir="auto">$NOOPTOMIZE</div>
<div dir="auto">#endif</div>
<div dir="auto"><br>
</div>
<div dir="auto">I don't have access at the moment to the
ifx docu to determine what the right directives are.</div>
<div dir="auto"><br>
</div>
<div dir="auto">---<br>
Emeritus Professor Laurence Marks (Laurie)<br>
<a href="http://www.numis.northwestern.edu"
target="_blank" rel="noreferrer"
moz-do-not-send="true">www.numis.northwestern.edu</a><br>
<a
href="https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en"
target="_blank" rel="noreferrer"
moz-do-not-send="true">https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en</a><br>
"Research is to see what everybody else has seen, and
to think what nobody else has thought"
Albert Szent-Györgyi</div>
<br>
<div class="gmail_quote" dir="auto">
<div dir="ltr" class="gmail_attr">On Fri, Dec 27,
2024, 16:04 Gavin Abo <<a
href="mailto:gabo13279@gmail.com" target="_blank"
rel="noreferrer" moz-do-not-send="true"
class="moz-txt-link-freetext">gabo13279@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote"
style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>The problem I've encountered with using
-standard-semantics is that only lapw0 and lapw1
don't compile with unreferenced errors (e.g.,
libxc). Currently, a work around seems to be to
recompile lapw0 and lapw1 with -O0 without
-standard-semantics.</p>
<p>I tried removing -pad but the segmentation
error still happens:<br>
</p>
<p>username@computername:~/WIEN2k/SRC_dstart$ 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>
<br>
<blockquote type="cite">
<div dir="auto">
<div>__________________</div>
</div>
</blockquote>
</div>
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</blockquote>
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</blockquote>
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<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" rel="noreferrer"
moz-do-not-send="true">Webpage</a> and <a
href="http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en"
target="_blank" rel="noreferrer"
moz-do-not-send="true">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>
<span style="white-space: pre-wrap">
</span></blockquote>
</div>
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