Dear Tiziano,<div>thanks a lot. </div><div>I'm actually using version 4.3.4 and libint-cp2k (version 2.6). </div><div>I removed the not-necessary flags and linked to the correct libxc.</div><div>But now I get many other errors that I'm attaching in the log file.</div><div>Thanks a lot and best regards,</div><div>Mauro. </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno mercoledì 13 gennaio 2021 alle 13:04:18 UTC+1 tiz...@chem.uzh.ch ha scritto: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi Mauro, CP2K-8.1 only builds with libxc-4.3.x, we are testing against libxc-4.3.4. If you've installed libxc-5 before please make sure that the currently referenced path actually contains libxc-4.3.4. For libint, please note that CP2K needs a custom configuration of it, rather than a standard libint. To get a preconfigured libint for this purpose, please use libint-v2.6.0-cp2k-lmax-5.tgz from here: <a href="https://github.com/cp2k/libint-cp2k/releases" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://github.com/cp2k/libint-cp2k/releases&source=gmail&ust=1610629726902000&usg=AFQjCNEAqTpkutCL38JE87vYhBCgZCEYRA">https://github.com/cp2k/libint-cp2k/releases</a> Furthermore your DFLAGS contain flags which are not used anymore, like __FFTSG. Also '-lgsl' should not be necessary. Hope this helps, Best regards, Tiziano On 1/13/21 12:03 PM, Mauro Sgroi wrote: > Dear all, > My name is Mauro Sgroi and I work at Centro Ricerche FIAT in Italy. > > I'm compiling CP2K version 8.1 on Cygwin using libxc (I've tried with > version 4.3.4 and 5.0) and libint (2.6). > > My arch file is: > CC = mpicc > CPP = > FC = mpif90 > LD = mpif90 > AR = ar -r > > FFTW_INC = /usr/include > FFTW_LIB = /usr/lib > > SPGLIB_INC = /usr/local/include > SPGLIB_LIB = /usr/local/lib > > LIBXC_LIB = /home/sgroi/apps/libxc/lib > LIBXC_INC = /home/sgroi/apps/libxc/include > > LIBINT_LIB = /usr/local/lib > LIBINT_INC = /usr/local/include > > CPPFLAGS = > CFLAGS = -O2 -fopenmp -fexceptions > DFLAGS = -D__FFTSG -D__SPGLIB -D__FFTW3_UNALIGNED -D__MPI_VERSION=3 > -D__LIBXC -D__LIBINT > > FCFLAGS = $(CFLAGS) -funroll-loops -ftree-vectorize -ffree-form > FCFLAGS += $(DFLAGS) -std=f2008 -ffree-line-length-none > FCFLAGS += -I$(FFTW_INC) -I$(SPGLIB_INC) -I$(LIBXC_INC) -I$(LIBINT_INC) > > LDFLAGS = $(FCFLAGS) -Wl,--image-base -Wl,0x10000000 > > LIBS += $(LIBXC_LIB)/libxcf03.a > LIBS += $(LIBXC_LIB)/libxc.a > LIBS += -L$(FFTW_LIB) -lfftw3 -lfftw3_threads > LIBS += -L$(SPGLIB_LIB) -lsymspg > LIBS += /usr/local/lib/libint2.a > LIBS += -llapack -lblas -lgfortran > LIBS += -ldl -lpthread -lstdc++ -lgsl -lz > > I get the following error: > > mpif90 -c -O2 -fopenmp -fexceptions -funroll-loops -ftree-vectorize > -ffree-form -D__FFTSG -D__SPGLIB -D__FFTW3_UNALIGNED -D__MPI_VERSION=3 > -D__LIBXC -D__LIBINT -std=f2008 -ffree-line-length-none -I/usr/include > -I/usr/local/include -I/home/sgroi/apps/libxc/include > -I/usr/local/include -D__COMPILE_ARCH="\"cygwin_lib\"" > -D__COMPILE_DATE="\"Wed Jan 13 11:38:16 CET 2021\"" > -D__COMPILE_HOST="\"LT0308779\"" -D__COMPILE_REVISION="\"git:0b61f2f\"" > -D__DATA_DIR="\"/home/sgroi/apps/cp2k-8.1/data\"" > -D__SHORT_FILE__="\"domain_submatrix_methods.F\"" > -I'/home/sgroi/apps/cp2k-8.1/src/' > -I'/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr' > domain_submatrix_methods.F90 > /home/sgroi/apps/cp2k-8.1/src/xc/xc_libxc_wrap.F:75:42: > > 75 | XC_FAMILY_MGGA, & > | 1 > Error: Symbol ‘xc_family_hyb_gga’ referenced at (1) not found in module > ‘xc_f03_lib_m’ > /home/sgroi/apps/cp2k-8.1/src/xc/xc_libxc_wrap.F:76:45: > > 76 | XC_FAMILY_HYB_GGA, & > | 1 > Error: Symbol ‘xc_family_hyb_mgga’ referenced at (1) not found in module > ‘xc_f03_lib_m’ > /home/sgroi/apps/cp2k-8.1/src/xc/xc_libxc_wrap.F:113:30: > > 113 | XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA > | 1 > Error: Symbol ‘xc_family_hyb_gga’ at (1) has no IMPLICIT type; did you > mean ‘xc_family_gga’? > /home/sgroi/apps/cp2k-8.1/src/xc/xc_libxc_wrap.F:113:50: > > 113 | XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA > | 1 > Error: Symbol ‘xc_family_hyb_mgga’ at (1) has no IMPLICIT type; did you > mean ‘xc_family_mgga’? > make[3]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:505: xc_libxc_wrap.o] > Error 1 > make[3]: *** Waiting for unfinished jobs.... > make[2]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:144: all] Error 2 > make[1]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:126: exe] Error 2 > make: *** [Makefile:121: all] Error 2 > > Could you advice me on how to proceed? With version 7.1 I compile with > no problems using the same arch file and libraries. > > Thanks a lot and best regards, > > Mauro Sgroi. > Centro Ricerche FIAT > > -- > You received this message because you are subscribed to the Google > Groups "cp2k" group. > To unsubscribe from this group and stop receiving emails from it, send > an email to <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> > <mailto:<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>>. > To view this discussion on the web visit > <a href="https://groups.google.com/d/msgid/cp2k/e238f174-6fcb-4e2f-a29a-3ad33a71c9fen%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://groups.google.com/d/msgid/cp2k/e238f174-6fcb-4e2f-a29a-3ad33a71c9fen%2540googlegroups.com&source=gmail&ust=1610629726903000&usg=AFQjCNENv5b3YJZs-vYXEoFTGg0HJZZayQ">https://groups.google.com/d/msgid/cp2k/e238f174-6fcb-4e2f-a29a-3ad33a71c9fen%40googlegroups.com</a> > <<a href="https://groups.google.com/d/msgid/cp2k/e238f174-6fcb-4e2f-a29a-3ad33a71c9fen%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://groups.google.com/d/msgid/cp2k/e238f174-6fcb-4e2f-a29a-3ad33a71c9fen%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1610629726903000&usg=AFQjCNF3NuUVIxWrQGbXdKBVSp_3jEeNmw">https://groups.google.com/d/msgid/cp2k/e238f174-6fcb-4e2f-a29a-3ad33a71c9fen%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. -- Tiziano Müller University of Zurich Department of Chemistry Winterthurerstrasse 190 CH-8057 Zürich Tel: +41 44 63 54234 <a href="http://www.chem.uzh.ch" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=http://www.chem.uzh.ch&source=gmail&ust=1610629726903000&usg=AFQjCNFLp0Nz0uq5Pa4jdVjRDNevmqFi-w">www.chem.uzh.ch</a> <a href data-email-masked rel="nofollow">tiz...@chem.uzh.ch</a> </blockquote></div>