[Wien] installation error

Mon Jul 7 10:58:21 CEST 2025

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
>>
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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
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