[CP2K:8692] Re: Compilling problems

[Jörg Saßmannshausen]

Hi Rafa,

that is not correct. You can use MKL with gfortran. You will need the 
libmkl_gf* libs for that. 

Good luck!

Jörg

On Tuesday 14 Feb 2017 05:03:45 rdela... at gmail.com wrote:
> I use ACML because i red that for using MKL ifort compiler is needed, and i
> don't have it.
> 
> Anyway I'm going to try ATLAS.
> 
> I'll tell you. Thank you
> 
> Rafa
> 
> El martes, 14 de febrero de 2017, 13:50:05 (UTC+1), sassy escribió:
> > Hi Rafa,
> > 
> > there are two things:
> > 
> > a) why do you use ACML when you got an Intel CPU? ACML is for AMD Opterons
> > and
> > I am not sure whether it makes sense to use a high performance BLAS
> > library
> > which was tuned for a different chip family.
> > If you want to stay clear of proprietary BLAS libs I would suggest to use
> > OpenBLAS or ATLAS.
> > 
> > b) it appears that your library is not in the search path for the
> > libraries.
> > There are three ways of fixing this.
> > -   $ export LD_LIBRARY_PATH=/path/to/libacml_mp.so:$LD_LIBRARY_PATH
> > -   add /path/to/libacml_mp.so in /etc/ld.so.conf and run ldconfig
> > -   use -Wl,--rpath=/path/to/libacml_mp.so when you compile for the
> > linking.
> > 
> > The first will only last for the current shell session and the second is a
> > global setting. The third means you hard-code the path into your binary
> > file.
> > 
> > Like all things, there are pros and cons for all of that. ;-)
> > 
> > All the best
> > 
> > Jörg
> > 
> > On Tuesday 14 Feb 2017 04:40:09 rdel... at gmail.com <javascript:> wrote:
> > > Hello and thank you Jörg
> > > 
> > > I compile the next arch file:
> > > 
> > > CC         = gcc
> > > CPP        =
> > > FC         = gfortran
> > > LD         = gfortran
> > > AR         = ar -r
> > > ACML_INC   = /home/ralf/ACML/gfortran64_mp/include
> > > ACML_LIB   = /home/ralf/ACML/gfortran64_mp/lib
> > > FFTW_INC   = /usr/local/include/
> > > FFTW_LIB   = /usr/local/lib/
> > > LIBINT_INC = /usr/local/libint/1.1.4-stable/include
> > > LIBINT_LIB = /usr/local/libint/1.1.4-stable/lib
> > > LIBXC_INC  = /opt/etsf/include
> > > LIBXC_LIB  = /opt/etsf/lib
> > > DFLAGS     = -D__FFTW3 -D__LIBINT -D__LIBXC2\
> > > 
> > >              -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4
> > > 
> > > CPPFLAGS   =
> > > FCFLAGS    = $(DFLAGS) -O2 -ffast-math -ffree-form
> > 
> > -ffree-line-length-none\
> > 
> > >              -fopenmp -ftree-vectorize -funroll-loops\
> > >              -mtune=native\
> > >              -I$(ACML_INC) -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC)
> > > 
> > > LDFLAGS    = $(FCFLAGS) -static-libgfortran
> > > LIBS       = $(ACML_LIB)/libacml_mp.so\
> > > 
> > >              $(FFTW_LIB)/libfftw3.a\
> > >              $(FFTW_LIB)/libfftw3_threads.a\
> > >              $(LIBXC_LIB)/libxcf90.a\
> > >              $(LIBXC_LIB)/libxc.a\
> > >              $(LIBINT_LIB)/libderiv.a\
> > >              $(LIBINT_LIB)/libint.a
> > > 
> > > And when I run the tests I obtain in all 2500 cases this kind of error
> > 
> > /home/ralf/cp2k-4.1/regtesting/make/ssmp/TEST-make-ssmp-2017-02-14_13-35-1
> > 0/> 
> > > optimize_input/regtest-1/driver-stride.inp.out
> > > /home/ralf/cp2k-4.1/regtesting/make/ssmp/../../..//exe/make/cp2k.ssmp:
> > > error while loading shared libraries: libacml_mp.so: cannot open shared
> > > object file: No such file or directory
> > > EXIT CODE:  127  MEANING:  RUNTIME FAIL
> > > 
> > > I should use libacml_mp.a for the compilling but in my installation this
> > > file doesn appear
> > > 
> > > Rafa
> > > 
> > > 
> > > El martes, 14 de febrero de 2017, 13:11:16 (UTC+1), rdel... at gmail.com
> > > 
> > > escribió:
> > > > Hello all.
> > > > 
> > > > I have been trying to compile and execute cp2k in my computer but i'm
> > > > having problems.
> > > > 
> > > > I use a modified arch file including my routes to files and libreries.
> > > > When I compile it works but wher runing the tests it fails in all the
> > > > cases.
> > > > 
> > > > Could anyone help me with this? My computer is an intel i7-920 with 4
> > > > cores and 8 threadings. I have a CUDA capable graphic card so i like
> > 
> > to
> > 
> > > > enable it (I have installed the last version of the nvidia CUDA kit)
> > > > About the software i run ubuntu 16.04.4 with gfortran and gcc, both
> > > > versions 5.4.0. Also I have installed the last version of the intel
> > 
> > MKL
> > 
> > > > library (aditionally i also have ACML). Finally I'd like to compile
> > 
> > cp2k
> > 
> > > > with libint, libxc and fftw. All three are compiled and installed in
> > 
> > my
> > 
> > > > computer
> > > > 
> > > > Any help for the creation of the appropiate arch file in wellcome.
> > > > 
> > > > That you all in advance.
> > > > 
> > > > Rafa
> > 
> > email: j.sas... at ucl.ac.uk <javascript:>
> > web: http://sassy.formativ.net
> > 
> > Please avoid sending me Word or PowerPoint attachments.
> > See http://www.gnu.org/philosophy/no-word-attachments.html


-- 
*************************************************************
Dr. Jörg Saßmannshausen, MRSC
University College London
Department of Chemistry
20 Gordon Street
London
WC1H 0AJ 

email: j.sassma... at ucl.ac.uk
web: http://sassy.formativ.net

Please avoid sending me Word or PowerPoint attachments.
See http://www.gnu.org/philosophy/no-word-attachments.html
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