<div dir="ltr">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:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">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 <a href="javascript:" target="_blank" gdf-obfuscated-mailto="D5fm-MPkBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">rdel...@gmail.com</a> 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), <a>rdel...@gmail.com</a> > > 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: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="D5fm-MPkBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">j.sas...@ucl.ac.uk</a> web: <a href="http://sassy.formativ.net" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fsassy.formativ.net\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNE9o9WkpTCH9I54nkUfQDVTZ3MyXg';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fsassy.formativ.net\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNE9o9WkpTCH9I54nkUfQDVTZ3MyXg';return true;">http://sassy.formativ.net</a> Please avoid sending me Word or PowerPoint attachments. 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