[Q-e-developers] Need help from a confi-guru

[Paolo Giannozzi]

Hi Filippo

feel free to make whatever change you deem necessary.
Maybe it might be a good idea to get rid of old stuff
like ifort versions < 9 and the corresponding mkl. 
There are so many cases and subcases and I have just 
one case available (my two desktop PC's and notebook,
all of them with the same version of all software!).

Paolo

On Mon, 2013-04-08 at 11:38 +0100, Filippo Spiga wrote:
> Dear Paolo,
> 
> 
> there were troubles using "--enable-openmp", I've committed a fix that
> it seems to work. I am trying several version of Intel and MKL on
> different machines because there is still something weird.... For
> example I want to trace the reason why this happens:
> 
> 
> The following libraries have been found:
>   BLAS_LIBS=  -lmkl_intel_lp64  -lmkl_intel -lmkl_core
>   LAPACK_LIBS=/home/fs395/me/QE/espresso/lapack-3.2/lapack.a
>   FFT_LIBS=
> 
> 
> If you are using MKL and Intel, you can avoid
> "/home/fs395/me/QE/espresso/lapack-3.2/lapack.a" at all. Am I wrong?
> 
> 
> Moreover also this happen when you use MKL and GNU compilers:
> 
> 
> The following libraries have been found:
>   BLAS_LIBS=  -lmkl_gf_lp64  -lmkl_gnu_thread -lmkl_core
>   LAPACK_LIBS=
>   FFT_LIBS=
> 
> 
> Why in this case LAPACK_LIBS is empty? If you do not mind, I will try
> to test several combinations of:
> - "--enable-openmp" versus "--disable-openmp"
> - MKL and Intel versus MKL and GNU
> - serial MKL and multi-threaded MKL (by the way, you cannot install
> MKL has both sequential and multi-threaded libraries, Intel does not
> release those separately)
> 
> 
> On the Darmin cluster here at Cambridge I can basically switch between
> several versions of Intel (from 10.0.023 to 13.1.0.146) and several
> versions of MKL (from 10.0.3.020 and 11.0.2.146) using module. Trying
> several of them just requires some time.
> 
> 
> I like the "-mkl=..." stuff but in order to maintain backward
> compatibility with old Intel compilers (previous 13.x.x or previous
> 12.x.x) we might need to check also the compiler version. Is it worth
> the additional lines in the configure? At the end of the day 
> 
> 
> 
> Cheers,
> 
> FIlippo
> 
> 
> 
> --
> Mr. Filippo SPIGA, M.Sc.
> http://filippospiga.me ~ skype: filippo.spiga
> 
> 
> «Nobody will drive us out of Cantor's paradise.» ~ David Hilbert
> 
> 
> 
> 
> On Fri, Apr 5, 2013 at 3:54 PM, Paolo Giannozzi
> <paolo.giannozzi at uniud.it> wrote:
>         On Fri, 2013-04-05 at 14:21 +0200, Lorenzo Paulatto wrote:
>         
>         > Can you try to use "-mkl=cluster" (scalapack) and
>         "-mkl=sequential"?
>         
>         it works only for ifort, I guess. Thanks for the info.
>         I wrote a dumb version of configure.ac and it seems to work.
>         
>         P.
>         --
>          Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>          Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>          Phone +39-0432-558216, fax +39-0432-558222
>         
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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222