[Wien] System configuration

[Pavel Ondračka]

Right, as was written in the previous email, the provided config is a
weird mix of ifort and gfortran options, also at some point in
siteconfig you did chose that you want parallel build which now fails. 

> SRC_dstart/compile.msg:make: *** [para] Error 2

All the errors which I have seen up to now are from building parallel
mpi programs. It is likely that the serial stuff still built fine.
BTW Even after fixing the flags (using for example instruction in the
Gavins email) you will still miss the mpi libraries,  therefore it will
not help much. Unfortunately, I don't know how to disable the parallel
build after it has been enabled (and in general the siteconfig is not
very good at clearing completely already set options), so you just have
to ignore the errors for now and hope that the rest is fine (or clean
your Wien2k folder, start from scratch with fresh gfortran config, and
when it asks you about finegrained parallel just say no).

The more important thing is, after using the new compile flags I have
suggested in an earlier email, together with -lopenblas instead of the
-lapack -lblas flags for the linker (and optionally with the provided
patch), is the lapw1 faster?

Best regards
Pavel

On Thu, 2019-05-23 at 20:18 -0600, Gavin Abo wrote:
> The -mp1, -pad, -traceback, and so on look like ifort specific
> compiler flags .
> If you are using gfortran, compiler flags for gfortran need to be
> used for the Compiling Options in siteconfig.  A good starting
> pointing is to use the "Recommended options" by siteconfig for
> linuxgfortran, which is seen in the post [1], before you start
> customizing it with your own flags.  For example, gfortan has
> -fbacktrace [2] instead of the -trackback that ifort has [3].
> [1] 
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17903.html
> [2] https://gcc.gnu.org/onlinedocs/gfortran/Option-Summary.html
> [3] 
> https://software.intel.com/en-us/fortran-compiler-developer-guide-and-reference-traceback
> 
> On 5/23/2019 12:37 PM, Indranil mal wrote:
> > I did the patching but after compiling I am getting the 
> > SRC_dstart/compile.msg:gfortran: error: buffered_io: No such file
> > or directory
> > SRC_dstart/compile.msg:gfortran: error: unrecognized command line
> > option ‘-mp1’
> > SRC_dstart/compile.msg:gfortran: error: unrecognized command line
> > option ‘-prec_div’; did you mean ‘-mrecip’?
> > SRC_dstart/compile.msg:gfortran: error: unrecognized command line
> > option ‘-pc80’; did you mean ‘-mpc80’?
> > SRC_dstart/compile.msg:gfortran: error: unrecognized command line
> > option ‘-pad’
> > SRC_dstart/compile.msg:gfortran: error: unrecognized command line
> > option ‘-ip’; did you mean ‘-p’?
> > SRC_dstart/compile.msg:gfortran: error: unrecognized command line
> > option ‘-traceback’
> > SRC_dstart/compile.msg:gfortran: error: unrecognized command line
> > option ‘-assume’; did you mean ‘-msse’?
> > SRC_dstart/compile.msg:make[1]: *** [module.o] Error 1
> > SRC_dstart/compile.msg:make: *** [para] Error 2
> > ...
> 
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