<div dir="ltr"><div>Dear Prof. Abo, I have set <font color="#0000ff">OMP_NUM_THREADS=1</font>: and it's running without problem. But by doing so, it is using only one core out of 8. As mentioned by MIcheal, it only runs without error if one sets omp_lapw0:1 in .machine file and always crashes if I increase more than 1. Is there any solution to this problem? or else Should I go to gfortran/gcc? I have not seen the benchmark timing of ifx and gfortran in recent times. Is there a possible source of getting old ifort ?</div><div><br></div><div>Thank you for your kind help. Waiting for your reply</div><div>with warm regards</div><div>Susanta</div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Mon, Jul 7, 2025 at 1:45 PM Gavin Abo <<a href="mailto:gabo13279@gmail.com">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"><u></u>
<div>
<p>When you ran ./userconfig_lapw during installation, if you set
OMP_NUM_THREADS ≥ 2, a solution might be to set OMP_NUM_THREADS to
1. Unfortunately, there is a known lapw0 issue with using 2 or
more OMP_NUM_THREADS when compiling WIEN2k with the ifx compiler
at this time as mentioned in a previous post to this mailing list
at [1].</p>
<p>You could check your ~/.bashrc to see what you had
./userconfig_lapw generate there for OMP_NUM_THREADS.</p>
<p>For example, my ~/.bashrc file has a line with <font color="#0000ff">OMP_NUM_THREADS=1</font>:<br>
</p>
<p>username@computername:~$ grep OMP_NUM_THREADS ~/.bashrc <br>
if [ "$OMP_NUM_THREADS" = "" ]; then export <font color="#0000ff">OMP_NUM_THREADS=1</font>;
fi<br>
</p>
<p>So, if have a value other than 1, you could try editing ~/.bashrc
and change it to be <font color="#0000ff">OMP_NUM_THREADS=1</font>.<br>
</p>
<p>If that doesn't remove the lapw0 error, there may be some other
runtime issue with the lapw0 compiled with ifx for your particular
computer system. In which case, you might have to use instead
other compilers (e.g., gfortran/gcc [2]) to get around the issue.</p>
[1]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23752.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23752.html</a><br>
[2]
<a href="https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k24.1_Ubuntu24.04.1_Install_with_gfortran.pdf" target="_blank">https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k24.1_Ubuntu24.04.1_Install_with_gfortran.pdf</a><br>
<p>Kind Regards,</p>
Gavin<br>
WIEN2k user<br>
<br>
<div>On 7/6/2025 7:58 PM, susanta mohanta
wrote:<br>
</div>
<blockquote type="cite">
<div dir="auto">
<div>Dear sir, thank you for your reply. I could install without
any error but while running the test case lapw0.def failed,
what should I do?</div>
<div dir="auto">With warm regards</div>
<div dir="auto">Susanta</div>
<div><br>
</div>
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div><span style="background-color:rgb(255,255,255)"><b>Dr.
Susanta Kumar Mohanta</b><br>
</span></div>
<div>Assistant Professor in Physics<br>
</div>
<div><span style="background-color:rgb(255,255,255)">Dept.
of Basic Sciences<br>
</span></div>
<div><span style="background-color:rgb(255,255,255)">Government
College of<span></span> Engineering Kalahandi,<span></span><br>
</span></div>
<div>Bhwanipatna-766002, Odish</div>
<div>7328025509, 8249969717<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Mon, 7 Jul 2025, 01:40
Gavin Abo, <<a href="mailto:gabo13279@gmail.com" target="_blank">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>Use of libxc can be optional. So, one solution, if you
don't plan to use any of the functionals from libxc, would
be to adjust your siteconfig settings to not use libxc.</p>
<p>Or:<br>
</p>
<p><font color="#808080">libxc_mod.F(4): error #7002: Error
in opening the compiled module file. <-</font>
Message might indicate libxc was compiled with a different
set of compilers (e.g, gfortran and gcc) instead of the
same compilers as WIEN2k (i.e., the ifx and icc that you
mention) or it might be picking up different version of
the library installed somewhere on the system if it was
compiled differently for another program. So, you may
need to recompile libxc with ifx and icc.<br>
</p>
<p><font color="#808080">Check INCLUDE paths.
[XC_F03_LIB_M] <-</font> Message indicates your
include path in siteconfig might not be correct. So, you
may need to fix the include paths to point to your libxc
that was compile with ifx and icc.<br>
</p>
<p>Kind Regards,</p>
Gavin<br>
WIEN2k user<br>
<br>
<div>On 7/6/2025 5:04 AM, susanta mohanta wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>Dear Professor Gavin Abo and wien2k users.</div>
<div> I am trying to install wien2k 24.1
version with ifort=ifx and cc-icx (latest OneAPI,25.02
version); with the documentation provided Prof. Abo; I
could install everything but having one issue in
./siteconfig</div>
<div><br>
</div>
<div>Compile time errors (if any) were:<br>
SRC_lapw0/compile.msg:libxc_mod.F(4): error #7002:
Error in opening 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 name has not been declared.
[XC_F03_FUNC_T]<br>
SRC_lapw0/compile.msg:libxc_mod.F(10): error #6457:
This derived 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 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 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 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 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 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 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 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 not have a type, and must have an
explicit type. [XC_F03_FUNC_INFO_GET_FLAGS]<br>
SRC_lapw0/compile.msg:make[1]: *** [Makefile:176:
libxc_mod.o] Error 1<br>
SRC_lapw0/compile.msg:make: *** [Makefile:125: seq]
Error 2</div>
<div><br>
</div>
<div>Any suggestion to get rid of this error is
appreciable. I apologize if this message is repated in
mailing list as I could not find reports like this.</div>
<div><br>
</div>
<div>with warm regards</div>
<div>Susanta <br>
</div>
<br>
<span class="gmail_signature_prefix">-- </span><br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div><span style="background-color:rgb(255,255,255)"><b>Dr. Susanta Kumar Mohanta</b><br>
</span></div>
<div>Assistant Professor in Physics<br>
</div>
<div><span style="background-color:rgb(255,255,255)">Dept. of Basic Sciences<br>
</span></div>
<div><span style="background-color:rgb(255,255,255)">Government College of<span></span>
Engineering Kalahandi,<span></span><br>
</span></div>
<div>Bhwanipatna-766002, Odish</div>
<div>7328025509, 8249969717<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
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</blockquote></div><div><br clear="all"></div><br><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><span style="background-color:rgb(255,255,255)"><b>Dr. Susanta Kumar Mohanta</b><br></span></div><div>Assistant Professor in Physics<br></div><div><span style="background-color:rgb(255,255,255)">Dept. of Basic Sciences<br></span></div><div><span style="background-color:rgb(255,255,255)">Government College of<span></span> Engineering Kalahandi,<span></span><br></span></div><div>Bhwanipatna-766002, Odish</div><div>7328025509, 8249969717<br></div></div></div></div></div></div></div></div>