[Wien] Installation of 14.1 vs 13.1 using gfortran+gcc

[Laurence Marks]

I think Vaclav Petricek has to look into this.

The "EQ" versus "EQV" is a standard thing where gfortran is being picky.

I tried to find information about the Fw.d format descriptor. It appears
that in Fortran 77 is was OK (stated as such) to omit the "w.d" part but I
cannot find any specific statement on this for Fortran 90 or 95. Because
there is nothing specific it was probably up to programmers to decide what
to do, and obviously gfortran decided that the w.d was required.

The biggest issue I can see is the Warning for line 1313. I am 99.9%
certain that a line
      implicit real*8 (a-h,o-z)

should be inserted in logical function eqrv (e.g. as line 1457). As
currently structured that subroutine only compares the first ndim/2 values
of sp and s6(1,k) and I suspect that it supposed to compare all of them.

N.B., I have never used this code so I am only making intelligent guesses.


On Thu, Oct 9, 2014 at 8:30 AM, Priyanka Seth <
priyanka.seth at cpht.polytechnique.fr> wrote:

> Dear Wien2k users and developers,
>
> I have been trying to install the 14.1 version of the code on the
> machines that I use, but have struggled when using gfortran+gcc while
> installation on ifort+mkl combination works beautifully.
>
> More specifically, I am installing sequentially on Ubuntu 14.04 machines
> with standard lapack and blas, gfortran and gcc (I have tried both
> versions 4.8 and 4.9 unsuccessfully). I have chosen the siteconfig_lapw
> settings as follows:
>
> OPTIONS:
> current:FOPT:-ffree-form -O2 -ffree-line-length-none
> current:FPOPT:$(FOPT)
> current:FFTW_OPT:
> current:FFTW_LIBS:
> current:LDFLAGS:$(FOPT) -L/usr/lib/libblas -L/usr/lib/lapack
> current:DPARALLEL:'-DParallel'
> current:R_LIBS:-llapack -lblas
> current:RP_LIBS:-lmkl_scalapack -lmkl_blacs_lp64 -L/opt/local/fftw/lib/
> -lfftw_mpi -lfftw $(R_LIBS)
> current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
> current:MKL_TARGET_ARCH:
>
> SYSTEM:
> linuxgfortran
>
> COMPILER:
> gfortran
>
> COMPILERC:
> gcc
>
> The very odd thing is that using exactly the same setup for WIEN2K
> version 13.1 allows compilation without any problems. For version 14.01
> however, I get the following problems:
>
> SRC_lapw0:
> pwxad5.f:22.9:
>
>        IF(GGA_SWITCH .EQ. .true.) THEN
>           1
> Error: Logicals at (1) must be compared with .eqv. instead of .eq.
> make[1]: *** [pwxad5.o] Error 1
>
>
> SRC_Tmaker:
> rm -f Tmaker.o
> clean
> gfortran -c -ffree-form -O2 -ffree-line-length-none  Tmaker.f
> Tmaker.f:485.19:
>
>   1007 FORMAT(20X,F,F,F)
>                     1
> Error: Nonnegative width required in format string at (1)
> Tmaker.f:493.19:
>
>   1025 FORMAT(24X,F,F,F)
>                     1
> Error: Nonnegative width required in format string at (1)
> Tmaker.f:55.21:
>
>           READ(10,1025) alpha,beta,gamma
>                       1
> Error: FORMAT label 1025 at (1) not defined
> Tmaker.f:55.21:
>
>           READ(10,1025) alpha,beta,gamma
>                       1
> Error: FORMAT label 1025 at (1) not defined
> Tmaker.f:249.21:
>
>           READ(10,1007) xp,yp,zp
>                       1
> Error: FORMAT label 1007 at (1) not defined
> Tmaker.f:1313.20:
>
>              if(Eqrv(sp,s6(1,k),ndim,.0001)) then
>                      1
> Warning: Type mismatch in argument 'a' at (1); passed REAL(8) to REAL(4)
> Tmaker.f:249.21:
>
>           READ(10,1007) xp,yp,zp
>                       1
> Error: FORMAT label 1007 at (1) not defined
> make: *** [Tmaker.o] Error 1
>
>
>
> Looking into the files with .EQ., it seems that not much has changed
> between 13.1 and 14.1. I know it is possible to simply replace EQ with
> EQV, but I am surprised that with the same system setup and compiler, it
> is a problem for one system and not another. Any ideas why?
>
> Many thanks for your help,
> Priyanka Seth
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>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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