[CP2K-user] [CP2K:14526] Compilation error for version 8.1

[Tiziano Müller]

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:
https://github.com/cp2k/libint-cp2k/releases

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
> 
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-- 
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano... at chem.uzh.ch