[Wien] installation error
Michael Fechtelkord
Michael.Fechtelkord at ruhr-uni-bochum.de
Mon Jul 7 12:02:08 CEST 2025
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 ofEngineering 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 ofEngineering Kalahandi,
>>> Bhwanipatna-766002, Odish
>>> 7328025509, 8249969717
>>>
>>> _______________________________________________
>>> Wien mailing list
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>>> 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
>>
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>
>
> --
> *Dr. Susanta Kumar Mohanta*
> Assistant Professor in Physics
> Dept. of Basic Sciences
> Government College ofEngineering Kalahandi,
> Bhwanipatna-766002, Odish
> 7328025509, 8249969717
>
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> Wien mailing list
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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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