[Pw_forum] compiling QE4.1

Carlo Nervi carlo.nervi at unito.it
Wed Mar 11 17:02:38 CET 2009

Dear all,
I managed to compile QE4.1 with MPI, MKL and (perhaps) with MKL_FFTW3, 
with better performances, but I'm still getting strange timing results.
For examples, the "tests" are finished in twice the time of the 
reference (1500 s instead of about 700), but the example21 with 32 water 
molecules is done in 1'25", whereas the 64 water molecules is done in 6'50"

Since mpiexec apparently run normally, I suppose QE is correctly 
compiled with MPI.
Now, my question is: how can I be sure that MKL_FFTW3 is used?
I cannot understand if the clib/fftw.h should be (or not?) correctly 
replaced by /opt/intel-10.0/Compiler/11.0/081/mkl/include/fftw/fftw.h
I included the dir in make.sys, but the LIBOBJS (containing flib.a and 
clib.a) are (I suppose) linked before the LIBS, therefore I suppose that 
the fftw.h used is the clib/fftw.h

Thank you,
Carlo Nervi carlo.nervi at unito.it Tel:+39 011 6707507/8
Fax: +39 011 6707855   -   Dipartimento di Chimica IFM
via P. Giuria 7, 10125 Torino, Italy

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