[Pw_forum] espresso-4.0.3 Compilation Issues

[Axel Kohlmeyer]

On Thu, Jul 24, 2014 at 4:18 PM, W2AGZ <w2agz at w2agz.com> wrote:
> My Linux box (running kubuntu) successfully, and has for years, run QE 4.3.2
> and 5.0.1 without issue.  However, an attempt to compile 4.0.3, with all
> necessary packages installed and after a successful ./configure, running a
> simple make pw gives, after dozens of lines of messages, abends with the
> following:
>
>
>
> mpif90 -O3 -x f95-cpp-input -D__GFORTRAN -D__FFTW -D__USE_INTERNAL_FFTW
> -D__MPI -D__PARA -I../include  -I./  -I../Modules  -I../iotk/src -I../PW
> -I../PH -c read_upf_v1.f90
>
> mpif90 -O3 -x f95-cpp-input -D__GFORTRAN -D__FFTW -D__USE_INTERNAL_FFTW
> -D__MPI -D__PARA -I../include  -I./  -I../Modules  -I../iotk/src -I../PW
> -I../PH -c read_upf_v2.f90
>
> read_upf_v2.f90:437.16-34:
>
>
>
>       ALLOCATE( upf%nn(upf%nwfc), upf%nn(upf%nwfc), &
>
>                1                 2
>
> Error: Allocate-object at (1) also appears at (2)
>
> make[1]: *** [read_upf_v2.o] Error 1
>
> make[1]: Leaving directory `/home/pmpgrant/Desktop/espresso-4.0.3/Modules'
>
> make: *** [mods] Error 2
>
> pmpgrant at w2agz-hp9280:~/Desktop/espresso-4.0.3$ ^C
>
> pmpgrant at w2agz-hp9280:~/Desktop/espresso-4.0.3$
>
>
>
> Once more, as far as I can tell, all the packages (gfortran, lapack, etc.)
> are available.  Sounds like some bizarre conflict between 4.0.3 and kubuntu
> may exist!

paul,

this can be fixed by simply reading the error message and acting upon
it. there is an obvious bug in that line of code in that the same
array is allocated twice in the same statement. while this was
apparently silently(?) skipped over by more forgiving compilers,
gfortran comes down hard on it and requires you to remove one of the
two.

if i am not mistaken, this report and fix has been posted to this very
list already a few times.

compiling a very old version of QE with gfortran is asking for
trouble. old versions of gfortran are buggy or incomplete and new
versions are very demanding in terms of standard compliance (often
more than the average scientific software developer is ready to
handle).

axel.

>
>
>
> Thanks in advance for any advice.
>
>
>
> Paul Grant
>
> IBM RSM/Manager Emeritus
>
> W2AGZ Technologies
>
> www.w2agz.com
>
>
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-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.