[Wien] installation error
Gavin Abo
gabo13279 at gmail.com
Mon Jul 7 14:31:43 CEST 2025
*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
Kind Regards,
Gavin
WIEN2k user
On 7/7/2025 2:58 AM, susanta mohanta wrote:
> 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
>>> Wien at zeus.theochem.tuwien.ac.at
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>>> 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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