>> 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 -- ------------------------------------------------------ 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 http://lem.ch.unito.it/
