[Pw_forum] compiling QE4.1

Carlo Nervi carlo.nervi at unito.it
Wed Mar 11 22:30:26 CET 2009

>> 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...


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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