[Wien] installation error

Michael Fechtelkord Michael.Fechtelkord at ruhr-uni-bochum.de
Wed Jul 9 15:52:26 CEST 2025


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
>>>
>>>
>>> Am 07.07.2025 um 12:16 schrieb susanta mohanta:
>>>> 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.
>>>>
>>>> with warm regards
>>>> Susanta
>>>>
>>>> On Mon, Jul 7, 2025 at 3:32 PM Michael Fechtelkord 
>>>> <Michael.Fechtelkord at ruhr-uni-bochum.de> wrote:
>>>>
>>>>     Hello Susanta,
>>>>
>>>>
>>>>     set  omp_lapw0:1 in .machines ONLY for the first cycle.
>>>>
>>>>
>>>>     you can do calculate only one cycle by either by using the "-i 1"
>>>>     in run_lapw or by using "touch .stop"
>>>>
>>>>     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
>>>>
>>>>     Do not forget to use the -NI flag in the continuing cycles to
>>>>     avoid that the Broyden files are deleted.
>>>>
>>>>     Best regards,
>>>>     Michael
>>>>
>>>>
>>>>     Am 07.07.2025 um 10:58 schrieb susanta mohanta:
>>>>>     Dear Prof. Abo, I have set OMP_NUM_THREADS=1: 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 ?
>>>>>
>>>>>     Thank you for your kind help. Waiting for your reply
>>>>>     with warm regards
>>>>>     Susanta
>>>>>
>>>>>     On Mon, Jul 7, 2025 at 1:45 PM Gavin Abo <gabo13279 at gmail.com>
>>>>>     wrote:
>>>>>
>>>>>         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].
>>>>>
>>>>>         You could check your ~/.bashrc to see what you had
>>>>>         ./userconfig_lapw generate there for OMP_NUM_THREADS.
>>>>>
>>>>>         For example, my ~/.bashrc file has a line with
>>>>>         OMP_NUM_THREADS=1:
>>>>>
>>>>>         username at computername:~$ grep OMP_NUM_THREADS ~/.bashrc
>>>>>         if [ "$OMP_NUM_THREADS" = "" ]; then export
>>>>>         OMP_NUM_THREADS=1; fi
>>>>>
>>>>>         So, if have a value other than 1, you could try editing
>>>>>         ~/.bashrc and change it to be OMP_NUM_THREADS=1.
>>>>>
>>>>>         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.
>>>>>
>>>>>         [1]
>>>>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23752.html
>>>>>         [2]
>>>>> https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k24.1_Ubuntu24.04.1_Install_with_gfortran.pdf
>>>>>
>>>>>         Kind Regards,
>>>>>
>>>>>         Gavin
>>>>>         WIEN2k usereb Page:
>>>>> https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
>>>>>
>> -- 
>> 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/
>>
>>
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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:Michael.Fechtelkord at ruhr-uni-bochum.de
Web Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
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