jean-louis jlhe... at
Thu Dec 16 19:51:20 UTC 2010

I have some problems with the libint for hybrid dft. I have a very new
cp2K which work very very with pure dft. Going to hybrid is not so
good: for a small molecule (8 atoms, 150 orbitals) one iteration costs
65s instead of 3s for gga. Is that normal ? using other programs like
gamess or orca I do no see such an increase of cpu. Then the second
problem is that when going to the gradient part the program run and
run and run without end, no message nothing just running... Have you
some hint where I should look in order to find what is wrong ?

here is my makefile:
CC       = gcc-4.5
CPP      =
LIBRARY = /usr/local/libint/1.1.4-stable/lib
FC       = gfortran-4.5 -fopenmp
LD       = gfortran-4.5 -fopenmp

AR       = ar -r

FCFLAGS  = -O3 -ffast-math -mfpmath=sse -funroll-loops -ftree-
vectorize -march=native -ffree-form $(DFLAGS)
LIBS     = -llapack -lblas -lfftw3  $(LIBRARY)/libderiv.a $(LIBRARY)/
libint.a -lstdc++

OBJECTS_ARCHITECTURE = machine_gfortran.o
thanks for help

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