[CP2K:8689] Re: Compilling problems

[rdela... at gmail.com]

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_13-35-10/ 
>
> > 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.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

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