[CP2K:8689] Re: Compilling problems

[Jörg Saßmannshausen]

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 rdela... at gmail.com 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_13-35-10/
> 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


-- 
*************************************************************
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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