<div dir="ltr">Dear Prof. Michael Fechtelkord, thank you for your suggestion. I have set lapw0:1 and lapw1:8; lapw2:8 in .machines and running since lapw0 does not take much time to complete compared to others but probably your suggestion is better. Could you please write some patch to do this automatically, I mean one does not need to stop after one cycle.<div><br></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 3:32 PM Michael Fechtelkord <<a href="mailto:Michael.Fechtelkord@ruhr-uni-bochum.de">Michael.Fechtelkord@ruhr-uni-bochum.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"><u></u>
<div bgcolor="#FFFFFF">
<p>Hello Susanta,</p>
<p><br>
</p>
<p>set omp_lapw0:1 in .machines ONLY for the first cycle.</p>
<p><br>
</p>
<p>you can do calculate only one cycle by either by using the "-i 1"
in run_lapw or by using "touch .stop"</p>
<div>After running the first cycle you can
set back omp_lapw0:8 in .machines. Then it uses all 8 threads
again and should not crash again. Only the first cycle is senstive
to omp threads more than one.he continiu</div>
<div><br>
</div>
<div>Do not forget to use the -NI flag in
the continuing cycles to avoid that the Broyden files are deleted.</div>
<div><br>
</div>
<div>Best regards,</div>
<div>Michael</div>
<div><br>
</div>
<div><br>
</div>
<div>Am 07.07.2025 um 10:58 schrieb susanta
mohanta:<br>
</div>
<blockquote type="cite">
<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">
<div dir="ltr" class="gmail_attr">On Mon, Jul 7, 2025 at 1:45 PM
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>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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<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>
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<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">Michael.Fechtelkord@ruhr-uni-bochum.de</a>
Web Page: <a href="https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/" target="_blank">https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/</a>
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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"><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>