[Wien] installation error

Peter Blaha peter.blaha at tuwien.ac.at
Wed Jul 9 13:58:19 CEST 2025 

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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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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