[Wien] (no subject)

Martin Kroeker martin at ruby.chemie.uni-freiburg.de
Thu Apr 16 15:05:15 CEST 2015


Adding
BACKSPACE 22
before the line with the offending "WRITE" should fix the problem - make
sure that the compilation went well and you are actually using your
rebuilt version of mixer and not the original.

BTW gfortran-built binaries being slower is not a fault of gfortran
itself, you just need to find an appropriate substitute to the "mkl"
math library included with the intel compiler - the fallback lapack_lapw
and blas_lapw included in the WIEN2k sources contain generic non-optimized
functions from the BLAS/LAPACK reference implementation.
Candidates are e.g. ATLAS (probably available as a debian package) and increasingly 
OpenBLAS, the successor to the libgoto you will find mentioned in the WIEN2k
documentation.
-- 
Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg



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