Re: [Pw_forum] INSTALL QE ON MAC PRO SIX CORE (INTEL XEON E5)

[Paolo Giannozzi]

On Wed, Sep 9, 2015 at 4:32 PM, reyna mendez camacho 
wrote:

How do I know if you are using all the cores?.
>

the code prints out at the beginning of the run the number of MPI processes
and OpenMP threads (if any)

Paolo


-- 
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] INSTALL QE ON MAC PRO SIX CORE (INTEL XEON E5)

[Filippo Spiga]

On Sep 7, 2015, at 5:05 PM, reyna mendez camacho  wrote:
> 5.- Change to the espresso directory and run the configure script
>cd espresso-5.1
>   export LAPACK_LIBS="-mkl=parallel"
>   export BLAS_LIBS= "-mkl=parallel"
>export FFT_LIBS= "-mkl=parallel" 
>export MPIF90=mpiifort
>export AR=xiar
>./configure --enable-openmp


And please do not export all those variables before run the configure. The 
configure in the QE 5.1 should be smart enough to pick the right MKL library 
without you exporting manually some of those variables. Try without and see how 
it goes.

If you are going to run QE on a single six core socket,  avoid OpenMP if 
parallel is enabled or disable parallel and leverage OpenMP. Both together do 
not have much sense of such a few amount of cores.

HTH

--
Mr. Filippo SPIGA, M.Sc.
Quantum ESPRESSO Foundation
http://fspiga.github.io ~ skype: filippo.spiga

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Re: [Pw_forum] INSTALL QE ON MAC PRO SIX CORE (INTEL XEON E5)

[Axel Kohlmeyer]

ng #5117: Bad # preprocessor line
>
> #endif
>
> -^
>
> iotk_base.f90(102): warning #5117: Bad # preprocessor line
>
> #ifdef __IOTK_COMPLEX1
>
> -^
>
> iotk_base.f90(100): error #5192: Lead underscore not allowed
>
> integer, parameter :: iotk_REAL4 = __IOTK_REAL4
>
> ---^
>
> iotk_base.f90(104): warning #5117: Bad # preprocessor line
>
> #endif
>
> -^
>
> iotk_base.f90(105): warning #5117: Bad # preprocessor line
>
> #ifdef __IOTK_COMPLEX2
>
> -^
>
> iotk_base.f90(103): error #5192: Lead underscore not allowed
>
> integer, parameter :: iotk_COMPLEX1 = __IOTK_COMPLEX1
>
> -^
>
> iotk_base.f90(107): warning #5117: Bad # preprocessor line
>
> #endif
>
> -^
>
> iotk_base.f90(108): warning #5117: Bad # preprocessor line
>
> #ifdef __IOTK_COMPLEX3
>
> -^
>
> iotk_base.f90(106): error #5192: Lead underscore not allowed
>
> integer, parameter :: iotk_COMPLEX2 = __IOTK_COMPLEX2
>
> -^
>
> iotk_base.f90(110): warning #5117: Bad # preprocessor line
>
> #endif
>
> -^
>
> iotk_base.f90(111): warning #5117: Bad # preprocessor line
>
> #ifdef __IOTK_COMPLEX4
>
> -^
>
> iotk_base.f90(109): error #5192: Lead underscore not allowed
>
> integer, parameter :: iotk_COMPLEX3 = __IOTK_COMPLEX3
>
> -^
>
> iotk_base.f90(113): warning #5117: Bad # preprocessor line
>
> #endif
>
> -^
>
> iotk_base.f90(114): warning #5117: Bad # preprocessor line
>
> #ifdef __IOTK_CHARACTER1
>
> -^
>
> iotk_base.f90(112): error #5192: Lead underscore not allowed
>
> integer, parameter :: iotk_COMPLEX4 = __IOTK_COMPLEX4
>
> -^
>
> iotk_base.f90(116): warning #5117: Bad # preprocessor line
>
> #endif
>
> -^
>
> iotk_base.f90(117): warning #5117: Bad # preprocessor line
>
> #ifdef __IOTK_CHARACTER2
>
> -^
>
> iotk_base.f90(115): error #5192: Lead underscore not allowed
>
> integer, parameter :: iotk_CHARACTER1 = __IOTK_CHARACTER1
>
> -^
>
> iotk_base.f90(119): warning #5117: Bad # preprocessor line
>
> #endif
>
> -^
>
> iotk_base.f90(120): warning #5117: Bad # preprocessor line
>
> #ifdef __IOTK_CHARACTER3
>
> -^
>
> iotk_base.f90(118): error #5192: Lead underscore not allowed
>
> integer, parameter :: iotk_CHARACTER2 = __IOTK_CHARACTER2
>
> -^
>
> iotk_base.f90(122): warning #5117: Bad # preprocessor line
>
> #endif
>
> -^
>
> iotk_base.f90(123): warning #5117: Bad # preprocessor line
>
> #ifdef __IOTK_CHARACTER4
>
> -^
>
> iotk_base.f90(121): error #5192: Lead underscore not allowed
>
> integer, parameter :: iotk_CHARACTER3 = __IOTK_CHARACTER3
>
> -^
>
> iotk_base.f90(125): warning #5117: Bad # preprocessor line
>
> #endif
>
> -^
>
> iotk_base.f90(124): error #5192: Lead underscore not allowed
>
> integer, parameter :: iotk_CHARACTER4 = __IOTK_CHARACTER4
>
> -^
>
> iotk_base.f90(133): warning #5117: Bad # preprocessor line
>
> #ifdef __IOTK_STREAMS
>
> -^
>
> iotk_base.f90(130): error #5192: Lead underscore not allowed
>
> integer, parameter :: iotk_header_kind = __IOTK_HEADER_KIND
>
> ---^
>
> iotk_base.f90(136): error #5192: Lead underscore not allowed
>
> integer, parameter :: iotk_record_kind   = __IOTK_RECORD_KIND
>
> -^
>
> iotk_base.f90(139): warning #5117: Bad # preprocessor line
>
> #endif
>
> -^
>
> iotk_base.f90(137): error #5192: Lead underscore not allowed
>
> integer, parameter :: iotk_record_length = __IOTK_RECORD_LENGTH
>
> ---^
>
> iotk_base.f90(143): error #5192: Lead underscore not allowed
>
> character, parameter :: iotk_newline = __IOTK_NEWLINE
>
> -^
>
> iotk_base.f90(144): error #5192: Lead underscore not allowed
>
> character, parameter :: iotk_eos = __IOTK_EOS
>
> -^
>
> iotk_base.f90(174): error #5192: Lead underscore not allowed
>
> integer, parameter :: iotk_maxargs = __IOTK_MAXARGS
>
> ---^
>
> iotk_base.f90(260): error #5192: Lead underscore not allowed
>
> integer, parameter :: iotk_unitmin_def = __IOTK_UNITMIN
>
> ---^
>
> iotk_base.f90(262): error #5192: Lead underscore not allowed
>
> integer, parameter :: iotk_unitmax_def = __IOTK_UNITMAX
>
> ---^
>
> iotk_base.f90(264): error #5192: Lead underscore not allowed
>
> integer, parameter :: iotk_error_unit_def  = __IOTK_ERROR_UNIT
>
> --^
>
> iotk_base.f90(266): catastrophic error: Too many errors, exiting
>
> compilation aborted for iotk_base.f90 (code 1)
>
> make[2]: *** [iotk_base.o] Error 1
>
> make[1]: *** [libiotk] Error 2
>
> make: *** [libiotk] Error 2
>
>
>
> Sorry for the inconvenience. Regards
> M. C.  Reyna Méndez Camacho.
>
>
> > From: lorenzo.paula...@impmc.upmc.fr
> > To: pw_forum@pwscf.org
> > Date: Mon, 7 Sep 2015 15:39:57 +0200
> > Subject: Re: [Pw_forum] INSTALL QE ON MAC PRO SIX CORE (INTEL XEON E5)
>
> >
> > On Monday, September 07, 2015 08:00:48 AM reyna mendez camacho wrote:
> > > Hi good day:
> > > I am trying to install quantum espresso in a Mac Pro 2013, can you
> > > recommend some tutorial or modifications to Intel XeonPhi brand ?, but
> when
> > > compiling files for errors in libiotk and iotk.f90. Thank you very much
> > >
> > > Reyna Méndez Camacho.
> >
> > Please be more specific.
> >
> > kind regards
> >
> > --
> > Dr. Lorenzo Paulatto
> > IdR @ IMPMC -- CNRS & Université Paris 6
> > +33 (0)1 44 275 084 / skype: paulatz
> > http://www.impmc.upmc.fr/~paulatto/
> > 23-24/4é16 Boîte courrier 115
> > 4 place Jussieu 75252 Paris Cédex 05
> >
> >
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-- 
Dr. Axel Kohlmeyer  akohl...@gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.
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Re: [Pw_forum] INSTALL QE ON MAC PRO SIX CORE (INTEL XEON E5)

[Lorenzo Paulatto]

On Monday, September 07, 2015 08:00:48 AM reyna mendez camacho wrote:
> Hi good day:
>  I am trying to install quantum espresso in a Mac Pro 2013, can you
> recommend some tutorial or modifications to Intel XeonPhi brand ?, but when
> compiling files for errors in  libiotk and iotk.f90. Thank you very much
> 
>  Reyna Méndez Camacho.

Please be more specific.

kind regards

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115
4 place Jussieu 75252 Paris Cédex 05


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