[FYI] Segfault with hybrid functionals

nadler rod... at gmx.ch
Thu Aug 11 11:27:39 UTC 2011

Dear all,
This is just for general information which might help people when they get 
this problem. When I wanted to use hybrid functionals I always got a 
segfault just before the geometry optimization began. I could solve the 
problem by changing -O2 to -O0 (for gfortran-4.3 and ifort-11.1.069) and by 
removing the flag -xHost (for ifort) when compiling cp2k. This was 
somewhat unsatisfactory and by using the TRACE option I found out that the 
last subroutine called was calc_screening_functions in 
hfx_screening_methods.F. So I added 
 hfx_screening_methods.o: hfx_screening_methods.F
          $(FC) -c $(FCFLAGS2) $<
to the arch file where FCFLAGS2 are those with -O0 set and -xHost or 
-march=native removed, the FCFLAGS contains all the optimization flags I 
wanted for the rest of the program, i.e. -O2 and -xHost for ifort, 
-march=native and -O2 for gfortran. I attached the arch files, just in 

With the intel compiler I use the MKL libraries, the MKL wrapper for the 
FFTW3 libraries and I had to use the libint_cpp_wrapper contained in the 
hfx_tools directory. With the gfortran compiler I used the ACML 4.4.0 
libraries, FFTW3 was compiled apart and again I needed 
the libint_cpp_wrapper. Libint is  version 1.1.4 and FFTW 3.2.2. I hope that 
is will be of use for some people.
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