<div dir="ltr">Hi,<div>this is actually a warning during the linking phase.</div><div>If I remember correctly, the problem comes from the fact that you have used different values from the maximum angular momentum when compiling LIBINT with respect to what you are using in the CP2K arch file (-D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6).</div><div>You can look at the INSTALL file in CP2K:</div><div><br></div><div><div>==== 2g. LIBINT (optional, enables methods including HF exchange) ====</div><div>Hartree-Fock exchange (optional, use -D__LIBINT) requires the libint</div><div>package to be installed.</div><div>Additional information can be found in</div><div>cp2k/tools/hfx_tools/libint_tools/README_LIBINT</div><div>Tested against libinit-1.1.4 and currently hardcoded to the default angular momentum LIBINT_MAX_AM 5</div><div>-D__LIBINT_MAX_AM and -D__LIBDERIV_MAX_AM1 can be used to change these defaults (see README_LIBINT).</div><div>(check your include/libint/libint.h to see if it matches)</div><div>-D__MAX_CONTR=4 (default=2) can be used to compile efficient contraction kernels up to l=4,</div><div>will take longer to compile.</div><div>http://sourceforge.net/projects/libint/files/v1-releases/libint-1.1.4.tar.gz/download</div><div>Note Do **NOT** use libinit-1.1.3, which was buggy.</div></div><div><br></div><div>I hope this helps.</div><div><br></div><div>Alfio</div><div><br></div><div><br><br>Il giorno mercoledì 29 marzo 2017 18:12:26 UTC+2, Anders ha scritto:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">
<p class="MsoNormal">HI all</p>
<p class="MsoNormal">I am trying to compile CP2K 4.1 with the gcc 6.3.0, openmpi-2.1.0, libxc-2.2.3 and libint-1.1.4, but I get an error
message that I down understand<br></p>
<p class="MsoNormal"> </p><p class="MsoNormal">/usr/bin/ld: Warning: size of symbol `build_deriv1_eri' changed from 10368 in /users/cms/aslarsen/software/<wbr>cp2k-4.1/lib/Linux-x86-64-<wbr>gfortran/psmp/libcp2kmain.a(<wbr>hfx_libint_wrapper.o) to 2048 in /cms/aslarsen/software/libint-<wbr>1.1.4_install/lib/libderiv.a(<wbr>init_libderiv.o)<br>/usr/bin/ld: Warning: size of symbol `build_eri' changed from 19208 in /users/cms/aslarsen/software/<wbr>cp2k-4.1/lib/Linux-x86-64-<wbr>gfortran/psmp/libcp2kmain.a(<wbr>hfx_libint_wrapper.o) to 5000 in /cms/aslarsen/software/libint-<wbr>1.1.4_install/lib/libint.a(<wbr>init_libint.o)<br>/usr/bin/ld: Warning: size of symbol `build_deriv1_eri' changed from 10368 in /users/cms/aslarsen/software/<wbr>cp2k-4.1/lib/Linux-x86-64-<wbr>gfortran/psmp/libcp2kmain.a(<wbr>hfx_libint_wrapper.o) to 2048 in /cms/aslarsen/software/libint-<wbr>1.1.4_install/lib/libderiv.a(<wbr>init_libderiv.o)<br>/usr/bin/ld: Warning: size of symbol `build_eri' changed from 19208 in /users/cms/aslarsen/software/<wbr>cp2k-4.1/lib/Linux-x86-64-<wbr>gfortran/psmp/libcp2kmain.a(<wbr>hfx_libint_wrapper.o) to 5000 in /cms/aslarsen/software/libint-<wbr>1.1.4_install/lib/libint.a(<wbr>init_libint.o)<br>/usr/bin/ld: Warning: size of symbol `build_deriv1_eri' changed from 10368 in /users/cms/aslarsen/software/<wbr>cp2k-4.1/lib/Linux-x86-64-<wbr>gfortran/psmp/libcp2kmain.a(<wbr>hfx_libint_wrapper.o) to 2048 in /cms/aslarsen/software/libint-<wbr>1.1.4_install/lib/libderiv.a(<wbr>init_libderiv.o)<br>/usr/bin/ld: Warning: size of symbol `build_eri' changed from 19208 in /users/cms/aslarsen/software/<wbr>cp2k-4.1/lib/Linux-x86-64-<wbr>gfortran/psmp/libcp2kmain.a(<wbr>hfx_libint_wrapper.o) to 5000 in /cms/aslarsen/software/libint-<wbr>1.1.4_install/lib/libint.a(<wbr>init_libint.o)</p><p class="MsoNormal"><br></p><p class="MsoNormal"><br></p><p class="MsoNormal">Here is the arch file i used based on Linux-x86-64-gfortran.psmp<br></p><p class="MsoNormal"><br>CC = gcc<br>CPP =<br>FC = mpif90<br>LD = mpif90<br>AR = ar -r<br>ACML_INC = /cms/aslarsen/software/ACML/<wbr>gfortran64/include<br>ACML_LIB = /cms/aslarsen/software/ACML/<wbr>gfortran64/lib<br>FFTW_INC = /cms/aslarsen/software/fftw-3.<wbr>3.6-pl1_install/include<br>FFTW_LIB = /cms/aslarsen/software/fftw-3.<wbr>3.6-pl1_install/lib<br>LIBINT_INC = /cms/aslarsen/software/libint-<wbr>1.1.4_install/include<br>LIBINT_LIB = /cms/aslarsen/software/libint-<wbr>1.1.4_install/lib<br>LIBXC_INC = /cms/aslarsen/software/libxc-<wbr>2.2.3_install/include<br>LIBXC_LIB = /cms/aslarsen/software/libxc-<wbr>2.2.3_install/lib<br>DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC2 -D__MPI_VERSION=3\<br> -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\<br> -D__parallel -D__SCALAPACK<br>CPPFLAGS =<br>FCFLAGS = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\<br> -fopenmp -ftree-vectorize -funroll-loops\<br> -mtune=native\<br> -I$(ACML_INC) -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC)<br>LDFLAGS = $(FCFLAGS) -static-libgfortran<br>LIBS = /cms/aslarsen/software/<wbr>scalapack-2.0.2_install/<wbr>libscalapack.a\<br> $(ACML_LIB)/libacml.so\<br> $(FFTW_LIB)/libfftw3.a\<br> $(FFTW_LIB)/libfftw3_threads.<wbr>a\<br> $(LIBXC_LIB)/libxcf90.a\<br> $(LIBXC_LIB)/libxc.a\<br> $(LIBINT_LIB)/libderiv.a\<br> $(LIBINT_LIB)/libint.a\<br> -lstdc++<br><br></p>
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