[Wien] installation error
Michael Fechtelkord
Michael.Fechtelkord at ruhr-uni-bochum.de
Wed Jul 9 12:29:13 CEST 2025
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/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20250709/60eab5e4/attachment.htm>
More information about the Wien
mailing list