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

[Ashwani Kumar]

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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