[Pw_forum] compiling QE4.1

[Carlo Nervi]

>> I managed to compile QE4.1
>
> you mean: the CVS version ?

Yes, the 4.1CVS version. I know that it is under test. But
even though I'm a newbye I would like to contribute to
perform some testing because I'm interested in GIPAW for
simulation of solid state NMR...
As far as I understood only QE and CASTEP, at the moment
(ABINIT and other uses PAW), are able to use GIPAW.
But maybe I'm wrong because I just entered in this world...

>> Now, my question is: how can I be sure that MKL_FFTW3 is
>> used?
>
> -D__FFTW3, link -lfftw3xf_intel or whatever you called it

Okay. Thanks. Than I did correctly

>> 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
>
> clib/fftw.h is used only by FFTW v.2
>
Thank you Paolo, this was one (of many) of my doubts.
Therefore my binary is hopefully compiled correctly.
But I'm still not convinced that MPI is working 100% as it
should be (1500 s for the tests using a 8-core Xeon 5345).
By the way, in one of my tests, using ./configure the
make.sys wrote FDFLAGS instead of FFLAGS. I was using
several switches, like LIBDIR, F90, F77, CC...

Cheers,
  Carlo

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Carlo Nervi carlo.nervi at unito.it Tel:+39 011 6707507/8
Fax: +39 011 6707855 - Dipartimento di Chimica IFM
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