[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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