[Wien] installation error
Laurence Marks
laurence.marks at gmail.com
Tue Jul 8 20:46:26 CEST 2025
In the one, small test I did with ifx I noticed that using simd in $omp
calls was leading to issues, so I just removed it. It is perhaps worth
testing for that.
An alternative to ifx is to wait a few years until Intel gets it right,
unfortunately they have a history of releases that do not work as they
should. You can search for the scripts to download a working ifort. I use
2021.1.0 as it works, and some after that are less reliable. The
installation scripts are:
l_HPCKit_p_2021.1.0.2684.sh
l_BaseKit_p_2021.1.0.2659.sh
Some large computers may already have these available, you just need to NOT
use "latest" but instead use 2021.1.0 in the configuration file for your
.bashrc call to setvars.sh
N.B., the last time I tried these worked, although they may be blocked in
the future.
On Mon, Jul 7, 2025 at 11:15 AM susanta mohanta <susanta.phy at gmail.com>
wrote:
> 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 user
>>>
>>> On 7/6/2025 7:58 PM, susanta mohanta wrote:
>>>
>>> Dear sir, thank you for your reply. I could install without any error
>>> but while running the test case lapw0.def failed, what should I do?
>>> With warm regards
>>> Susanta
>>>
>>> *Dr. Susanta Kumar Mohanta*
>>> Assistant Professor in Physics
>>> Dept. of Basic Sciences
>>> Government College of Engineering Kalahandi,
>>> Bhwanipatna-766002, Odish
>>> 7328025509, 8249969717
>>>
>>> On Mon, 7 Jul 2025, 01:40 Gavin Abo, <gabo13279 at gmail.com> wrote:
>>>
>>>> Use of libxc can be optional. So, one solution, if you don't plan to
>>>> use any of the functionals from libxc, would be to adjust your siteconfig
>>>> settings to not use libxc.
>>>>
>>>> Or:
>>>>
>>>> libxc_mod.F(4): error #7002: Error in opening the compiled module file.
>>>> <- Message might indicate libxc was compiled with a different set of
>>>> compilers (e.g, gfortran and gcc) instead of the same compilers as WIEN2k
>>>> (i.e., the ifx and icc that you mention) or it might be picking up
>>>> different version of the library installed somewhere on the system if it
>>>> was compiled differently for another program. So, you may need to
>>>> recompile libxc with ifx and icc.
>>>>
>>>> Check INCLUDE paths. [XC_F03_LIB_M] <- Message indicates your
>>>> include path in siteconfig might not be correct. So, you may need to fix
>>>> the include paths to point to your libxc that was compile with ifx and icc.
>>>>
>>>> Kind Regards,
>>>> Gavin
>>>> WIEN2k user
>>>>
>>>> On 7/6/2025 5:04 AM, susanta mohanta wrote:
>>>>
>>>> Dear Professor Gavin Abo and wien2k users.
>>>> I am trying to install wien2k 24.1 version with
>>>> ifort=ifx and cc-icx (latest OneAPI,25.02 version); with the documentation
>>>> provided Prof. Abo; I could install everything but having one issue in
>>>> ./siteconfig
>>>>
>>>> Compile time errors (if any) were:
>>>> SRC_lapw0/compile.msg:libxc_mod.F(4): error #7002: Error in opening the
>>>> compiled module file. Check INCLUDE paths. [XC_F03_LIB_M]
>>>> SRC_lapw0/compile.msg:libxc_mod.F(9): error #6457: This derived type
>>>> name has not been declared. [XC_F03_FUNC_T]
>>>> SRC_lapw0/compile.msg:libxc_mod.F(10): error #6457: This derived type
>>>> name has not been declared. [XC_F03_FUNC_INFO_T]
>>>> SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not
>>>> have a type, and must have an explicit type. [XC_FUNC_X]
>>>> SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not
>>>> have a type, and must have an explicit type. [XC_UNPOLARIZED]
>>>> SRC_lapw0/compile.msg:libxc_mod.F(23): error #6404: This name does not
>>>> have a type, and must have an explicit type. [XC_FUNC_C]
>>>> SRC_lapw0/compile.msg:libxc_mod.F(25): error #6404: This name does not
>>>> have a type, and must have an explicit type. [XC_POLARIZED]
>>>> SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not
>>>> have a type, and must have an explicit type. [XC_INFO_C]
>>>> SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not
>>>> have a type, and must have an explicit type. [XC_F03_FUNC_GET_INFO]
>>>> SRC_lapw0/compile.msg:libxc_mod.F(39): error #6404: This name does not
>>>> have a type, and must have an explicit type. [XC_INFO_X]
>>>> SRC_lapw0/compile.msg:libxc_mod.F(40): error #6404: This name does not
>>>> have a type, and must have an explicit type. [XC_F03_FUNC_INFO_GET_FLAGS]
>>>> SRC_lapw0/compile.msg:make[1]: *** [Makefile:176: libxc_mod.o] Error 1
>>>> SRC_lapw0/compile.msg:make: *** [Makefile:125: seq] Error 2
>>>>
>>>> Any suggestion to get rid of this error is appreciable. I apologize if
>>>> this message is repated in mailing list as I could not find reports like
>>>> this.
>>>>
>>>> with warm regards
>>>> Susanta
>>>>
>>>> --
>>>> *Dr. Susanta Kumar Mohanta*
>>>> Assistant Professor in Physics
>>>> Dept. of Basic Sciences
>>>> Government College of Engineering Kalahandi,
>>>> Bhwanipatna-766002, Odish
>>>> 7328025509, 8249969717
>>>>
>>>> _______________________________________________
>>>> Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>>>>
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>>
>>
>> --
>> *Dr. Susanta Kumar Mohanta*
>> Assistant Professor in Physics
>> Dept. of Basic Sciences
>> Government College of Engineering Kalahandi,
>> Bhwanipatna-766002, Odish
>> 7328025509, 8249969717
>>
>> _______________________________________________
>> Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://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
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>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
>
> --
> *Dr. Susanta Kumar Mohanta*
> Assistant Professor in Physics
> Dept. of Basic Sciences
> Government College of Engineering Kalahandi,
> Bhwanipatna-766002, Odish
> 7328025509, 8249969717
> _______________________________________________
> 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
>
--
Emeritus Professor Laurence Marks (Laurie)
Northwestern University
Webpage <http://www.numis.northwestern.edu> and Google Scholar link
<http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en>
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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