[Wien] Help Request for making WIEN2K (ver18.2) programs executable.

[Ashwani Kumar]

thanks. i worked out the example of TiC (just to make sure everygthing
working fine, compared with one of the lecture of WIEN2K workshop). there
are miniscule difference in values (Observed in UTILITIES--> analysis or
energy values of bands in dos) but overall data is same. thanks you Mr.
Gavin and Mr. Pavel for the support.

thanks
Ashwani Kumar

On Wed, Oct 24, 2018 at 1:57 AM Ashwani Kumar <ashwani.ism at gmail.com> wrote:

> thank you, Program compiled successfully withour any error. I tried to
> remove manually but still some error occurred, Followed Mr. Gavin's method
> (from previous thread) for LIBXC link to R_LIBS. Done successfully. But
> while running an example of TiC (to check everything is fine), STDOUT file
> shows warning message (for lapw0 and lapw2) but program executed without
> error. I checked makefile, makefile.orig (and makefile.orig_14 also for
> lapw0) and found nothing suspicious.
>
> **********************************************************************************
> in cycle 9    ETEST: .0000154200000000   CTEST: .0009143
> STOP  LAPW0 END
> Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
> STOP  LAPW1 END
> STOP  LAPW2 END
> Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
> STOP  CORE  END
> Note: The following floating-point exceptions are signalling:
> IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
> STOP  MIXER END
> ec cc and fc_conv 1 0 1
> in cycle 10    ETEST: .0000051000000000   CTEST: .0005302
> STOP  LAPW0 END
> Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
> STOP  LAPW1 END
> STOP  LAPW2 END
> Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
> STOP  CORE  END
> Note: The following floating-point exceptions are signalling:
> IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
> STOP  MIXER END
> ec cc and fc_conv 1 0 1
> in cycle 11    ETEST: .0000031500000000   CTEST: .0000970
> STOP  LAPW0 END
> Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
> STOP  LAPW1 END
> STOP  LAPW2 END
> Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
> STOP  CORE  END
> Note: The following floating-point exceptions are signalling:
> IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
> STOP  MIXER END
> ec cc and fc_conv 1 1 1
>
> >   stop
>
> ******************************************************************************************************************
> Please make me understand why the warning message appearing.
>
> thanks
> Ashwani Kumar
>
> On Tue, Oct 23, 2018 at 12:13 AM Ashwani Kumar <ashwani.ism at gmail.com>
> wrote:
>
>> Mr. Pavel, i have just noted down your point (and will imply once i start
>> using WIEN2K and gets more comfortable with the code). SPEED MATTERS A LOT.
>> Thanks Mr. Gavin. Earlier issue solved.  Now lapw0 and lapw2 not
>> executable which i doubt is due to LIBXC (or may not). Your previous reply
>> indicated not to use LIBXC. I re-installed everything fresh but LIBXC
>> setting remains there. please find the compile errors:
>> Compiling All Program: ******************************************
>>
>> Compile time errors (if any) were:
>>
>> SRC_lapw0/compile.msg:Fatal Error: Can't open module file
>> ‘xc_f03_lib_m.mod’ for reading at (1): No such file or directory
>>
>> SRC_lapw0/compile.msg:make[1]: *** [Makefile:170: inputpars.o] Error 1
>>
>> SRC_lapw0/compile.msg:make: *** [Makefile:119: seq] Error 2
>>
>>
>> Check file compile.msg in the corresponding SRC_* directory for the
>>
>> compilation log and more info on any compilation problem.
>>
>> **********************************************************************************************************
>>
>> Compiling lapw0 alone :
>> ******************************************************************************
>>
>> RC_lapw0 ...
>>
>> if [ -f .parallel ]; then \
>>
>> rm -f .parallel modules.o W2kinit.o fft_modules.o reallocate.o energy.o
>> getff1.o getfft.o gtfnam.o lapw0.o outerr.o rean0.o rean3.o rean4.o
>> setff1.o setff2.o setfft.o xcpot1.o xcpot3.o eramps.o *.mod; \
>>
>> fi
>>
>> touch .sequential
>>
>> make ./lapw0 FORT=gfortran FFLAGS=' -ffree-form -O2
>> -ffree-line-length-none -DLIBXC -I/usr/include '
>>
>> make[1]: Entering directory '/home/hardy/WIEN2K/SRC_lapw0'
>>
>> make[1]: Circular pwxad4.o <- pwxad4.o dependency dropped.
>>
>> gfortran -ffree-form -O2 -ffree-line-length-none -DLIBXC -I/usr/include
>> -c inputpars.F
>>
>> inputpars.F:6:10:
>>
>>
>> use xc_f03_lib_m
>>
>> 1
>>
>> Fatal Error: Can't open module file ‘xc_f03_lib_m.mod’ for reading at
>> (1): No such file or directory
>>
>> compilation terminated.
>>
>> make[1]: *** [Makefile:170: inputpars.o] Error 1
>>
>> make[1]: Leaving directory '/home/hardy/WIEN2K/SRC_lapw0'
>>
>> make: *** [Makefile:119: seq] Error 2
>>
>> make: *** No rule to make target 'complex'. Stop.
>>
>> Copying programs
>>
>> WARNING: no executable found in SRC_lapw0. Check compile.msg in this
>> directory
>>
>> done.
>>
>> Compile time errors (if any) were:
>>
>> SRC_lapw0/compile.msg:Fatal Error: Can't open module file
>> ‘xc_f03_lib_m.mod’ for reading at (1): No such file or directory
>>
>> SRC_lapw0/compile.msg:make[1]: *** [Makefile:170: inputpars.o] Error 1
>>
>> SRC_lapw0/compile.msg:make: *** [Makefile:119: seq] Error 2
>>
>>
>> **************************************************************************************************************
>>
>> init_lapw is executing succesfully while run_lapw shows error
>> ***************
>>
>> /home/hardy/WIEN2K/lapw0: Command not found.
>> grep: lapw2*.error: No such file or directory
>>
>> >   stop error
>>
>>
>> ************************************************************************************************
>>
>>
>> thanking you,
>>
>> A. Kumar
>>
>>
>>
>>
>>
>> On Mon, Oct 22, 2018 at 12:38 AM Ashwani Kumar <ashwani.ism at gmail.com>
>> wrote:
>>
>>> Dear Mam/Sir,
>>> I am trying to install wien2k in fedora (system config. : 64 bit,
>>> i7-8700 processor-6 cores, 8 gb ram). Almost every program have this error
>>> (shown in BOLD), below is compile.msg from Pairhess program::
>>> _______________________________________________________________
>>> gfortran -o pairhess energy.o findneigh.o findsymm.o fixup.o gen_brav.o
>>> init.o main.o sortag.o dchdc.o  errclr.o errflg.o gtfnam.o outerr.o
>>> expandset.o makehessb.o findequivs.o matcon.o rigidb2.o atomic_mass.o
>>> -ffree-form -O2 -ffree-line-length-none -L../SRC_lib /opt/libopenblas
>>> /opt/liblapack -lpthread
>>>
>>> *gfortran: error: /opt/libopenblas: No such file or directorygfortran:
>>> error: /opt/liblapack: No such file or directory*
>>> make: *** [Makefile:61: pairhess] Error 1
>>>
>>> __________________________________________________________________________
>>> So every program is non-executable.
>>>
>>> Thinking of missing link between gfortran /gcc , executed test command :
>>>
>>> [hardy at localhost WIEN2K]$ gfortran testblas.c
>>> /path/to/OpenBLAS/libopenblas.lib -o test
>>>
>>>
>>> *gfortran: error: testblas.c: No such file or directorygfortran: error:
>>> /path/to/OpenBLAS/libopenblas.lib: No such file or directory*
>>> Please help.
>>>
>>> I am very thankful to Dr. Blaha for his kind support related to WIEN2K
>>> program (his positive reply on 19/10/2018 made my task easy).
>>>
>>> thanks,
>>> Ashwani Kumar
>>>
>>>
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