[CP2K-user] Compilation error for version 8.1

[Mauro Sgroi]

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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