[Wien] installation error

Wed Jul 9 18:00:34 CEST 2025

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/search?l=wien@zeus.theochem.tuwien.ac.at&q=from:%22Gavin+Abo%22> 
>>>> Mon, 07 Jul 2025 05:32:05 -0700 
>>>> <https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&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/wien@zeus.theochem.tuwien.ac.at/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:Michael.Fechtelkord at ruhr-uni-bochum.de
>>> Web 
>>> Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at: 
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/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:Michael.Fechtelkord at ruhr-uni-bochum.de
> Web Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/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:Michael.Fechtelkord at ruhr-uni-bochum.de
Web Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20250709/4e2c9a79/attachment.htm>