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

[Filippo Spiga]

If you give me green light I will take care of all of this within the week ;-)

Ciao
F

On Apr 8, 2013, at 12:28 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote:

> 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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>> 
>> 
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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 
> 
> _______________________________________________
> Q-e-developers mailing list
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--
Mr. Filippo SPIGA, M.Sc.
http://filippospiga.me ~ skype: filippo.spiga

«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert

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