I found the problem.
I added the instructions at the wrong place (found that out by placing
"echo "Hallo"" in the run_lapw script to find the correct executed lapw0
part). So here is my solution (complete part):
Look for cont_lapw0: in the script.. and add the bold lines
cont_lapw0:
testinput $file.in0 error_input
*if ( $icycle == 1 ) then
set FC=`grep 'FC =' $WIENROOT/SRC_lapw0/Makefile |cut -d= -f2`
if( "$FC" == "ifx" ) then
set omp_save=$OMP_NUM_THREADS
setenv OMP_NUM_THREADS 1
set omp=`grep 'omp_lapw0:' .machines |cut -b 11`
sed -i "s/omp_lapw0:$omp/omp_lapw0:1/" .machines
echo OMP_NUM_THREADS set to 1 >> $dayfile
endif
endif
*
total_exec lapw0 $dispersion $half $para $lmbj $minusf ${core_energy}
*if ($icycle == 1 && "$FC" == "ifx" ) then
setenv OMP_NUM_THREADS $omp_save
sed -i "s/omp_lapw0:1/omp_lapw0:$omp/" .machines
echo OMP_NUM_THREADS set back to $omp_save >> $dayfile
endif
*
Best regards,
Michael
Am 09.07.2025 um 15:52 schrieb Michael Fechtelkord:
Hello Peter,
thank you for your quick solution. It does not work for my case as I
use a special value for lapw0 in my .machines file
granulartity:1
*omp_lapw0:8*
omp_global:2
1:localhost
1:localhost
1:localhost
1:localhost
Can I use the instruction to change the value in .machines
to omp_lapw0:1 in the first circle and then back to omp_lapw0:8 in the
second cycle?
I added a sed command to change the line in .machines. It changes the
.machines file but still seems not to work correctly.
if ( $icycle == 1 ) then
set FC=`grep 'FC =' $WIENROOT/SRC_lapw0/Makefile |cut -d= -f2`
if( "$FC" == "ifx" ) then
set omp_save=$OMP_NUM_THREADS
setenv OMP_NUM_THREADS 1
* set omp=`grep 'omp_lapw0:' .machines |cut -b 11`
sed -i "s/omp_lapw0:$omp/omp_lapw0:1/" .machines*
echo OMP_NUM_THREADS set to 1 >> $dayfile
endif
endif
total_exec lapw0 $dispersion $half $para -vsp ${vsp} ${core_energy}
if ($icycle == 1 && "$FC" == "ifx" ) then
setenv OMP_NUM_THREADS $omp_save
* sed -i "s/omp_lapw0:1/omp_lapw0:$omp/" .machines*
echo OMP_NUM_THREADS set back to $omp_save >> $dayfile
endif
Am 09.07.2025 um 13:58 schrieb Peter Blaha:
I hope there will be a "better" solution with ifx, but at the moment
this is a possible fix (as I said before, I cannot reproduce the
problem with my setup).
In run_lapw search for lapw0 until you find the line as listed below
(there are several lapw0 lines, but they are not relevant for PBE
calculations):
....
if ( $icycle == 1 ) then
set FC=`grep 'FC =' $WIENROOT/SRC_lapw0/Makefile |cut -d= -f2`
if( "$FC" == "ifx" ) then
set omp_save=$OMP_NUM_THREADS
setenv OMP_NUM_THREADS 1
echo OMP_NUM_THREADS set to 1 >> $dayfile
endif
endif
total_exec lapw0 $dispersion $half $para -vsp ${vsp}
${core_energy}
if ($icycle == 1 && "$FC" == "ifx" ) then
setenv OMP_NUM_THREADS $omp_save
echo OMP_NUM_THREADS set back to $omp_save >> $dayfile
endif
...
Am 09.07.2025 um 12:29 schrieb Michael Fechtelkord:
I am not really a tcsh script expert, but i would introduce an if
... else ... instruction into the "run_lapw" script.
like if (cycle =1 and fortran compiler = ifx) then set
OMP_NUM_THREADS for lapw0 = 1
else (cycle > 1) set OMP_NUM_THREADS for lapw0 back to the original
value in .machines ..
That would run in every directory and every case and I think it is
easy to include. But As the script is huge I did not find the
variables I need to use,
any help from the experts who are familiar with the script content
would be appreciated here and the fastest way.
Thanks in advance,
Michael
Gavin Abo
<https://www.mail-archive.com/[email protected]&q=from:%22Gavin+Abo%22>
Mon, 07 Jul 2025 05:32:05 -0700
<https://www.mail-archive.com/[email protected]&q=date:20250707>
*Is there any solution to this problem?*
As Michael mentioned at [1], you could try running
OMP_NUM_THREADS=1 for the first cycle and then more threads such
as 8 (OMP_NUM_THREADS=8) after that.
Perhaps you could make a shell script to do that with the file
containing something like:
run_lapw -i 1
export OMP_NUM_THREADS=1
run_lapw -NI
export OMP_NUM_THREADS=8
[1]
https://www.mail-archive.com/[email protected]/msg23780.html
*or else Should I go to gfortran/gcc? I have not seen the benchmark
timing of ifx and gfortran in recent times.*
Currently, I don't have any benchmark timing for ifx and gfortran.
It's up to you which compilers you try to use.
*Is there a possible source of getting old ifort ?*
The old ifort versions are likely still downloadable from Intel's
website. However, as you should see on the website at [2], a paid
for and active Priority Support is needed for accessing them in the
Intel® Registration Center (IRC).
[2]
https://community.intel.com/t5/Blogs/Tech-Innovation/Tools/A-Historic-Moment-for-The-Intel-Fortran-Compiler-Classic-ifort/post/1614625
K
ind Regards,
Gavin WIEN2k user
--
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:[email protected]
Web
Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
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--
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:[email protected]
Web
Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST
at:http://www.mail-archive.com/[email protected]/index.html
--
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:[email protected]
Web
Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
