Compiling & Installing CP2K v6.1 with LIBXC v4.2.2

[Chris]

Hello all,

 

I am trying to compile & install CP2K v6.1 on a cluster, and I get the 
following error messages:

 

/global/cscratch1/sd/chapmanc/cp2k_data_hopefully/cp2k-6.1/lib/cori-intel/popt/libcp2kxc.a(xc_libxc.o): 
In function `xc_libxc_mp_libxc_lda_info_':

/global/cscratch1/sd/chapmanc/cp2k_data_hopefully/cp2k-6.1/src/xc/xc_libxc.F:133: 
undefined reference to `xc_f03_lib_m_mp_xc_f03_func_init_'

/global/cscratch1/sd/chapmanc/cp2k_data_hopefully/cp2k-6.1/src/xc/xc_libxc.F:134: 
undefined reference to `xc_f03_lib_m_mp_xc_f03_func_get_info_'

/global/cscratch1/sd/chapmanc/cp2k_data_hopefully/cp2k-6.1/src/xc/xc_libxc.F:138: 
undefined reference to `xc_f03_lib_m_mp_xc_f03_func_info_get_name_'

 

(it continues on for 115 lines, but they all say more or less the same). I 
believe this has something to do with how I call the LIBXC library in the 
arch script, but I can’t quite figure out where the error is. I used the 
arch script that was previously used to compile & install CP2K (v4.1) on 
this cluster (specifically, the CORI cluster at NERSC) as a starting point 
(attached as arch_old.txt, which used LIBXC v3.0). I figured that I had to 
make some changes to the arch script (attached as arch_new.txt) since there 
were changes starting with LIBXC v4.0, but I apparently did not make the 
correct changes. Does anyone know if the error is in my arch script, or if 
it is in how I setup my LIBXC library, or something else?

 

Thank you,

 

Chris
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LIBXC=/usr/common/software/cp2k/4.1/haswell/opt
LIBINT=/usr/common/software/cp2k/4.1/haswell/opt
PLUMED=/usr/common/software/cp2k/4.1/haswell/opt

CC       = cc
CPP      =
FC       = ftn
LD       = ftn
AR       = ar -r
CPPFLAGS =
DFLAGS   = -D__MKL -D__FFTW3 -D__parallel -D__SCALAPACK -D__LIBXC \
         -D__HAS_NO_SHARED_GLIBC -D__LIBINT -D__PLUMED2
CFLAGS   = $(DFLAGS) -O2 -g
FCFLAGS  = $(DFLAGS) -O2 -g -pad -qopt-prefetch -fpp -free -nogen-interfaces \
          -I${MKLROOT}/include \
          -I${LIBXC}/include \
          -I${LIBINT}/include

LDFLAGS  = $(FCFLAGS)
LDFLAGS_C = $(FCFLAGS) -nofor_main
LIBS  =  -L${LIBXC}/lib -lxcf90 -lxc
LIBS += -lm -ldl -lfftw3 -lfftw3_threads
LIBS +=   ${LIBINT}/lib/libderiv.a ${LIBINT}/lib/libint.a
LIBS +=  -lstdc++ -lz

LIBS +=  ${MKLROOT}/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group \
     ${MKLROOT}/lib/intel64/libmkl_intel_lp64.a \
     ${MKLROOT}/lib/intel64/libmkl_sequential.a \
     ${MKLROOT}/lib/intel64/libmkl_core.a \
     ${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group \
     -lpthread -lm -ldl

include ${PLUMED}/lib/plumed/src/lib/Plumed.inc
EXTERNAL_OBJECTS=$(PLUMED_STATIC_DEPENDENCIES)
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LIBXC=/global/cscratch1/sd/chapmanc/cp2k_data_hopefully
LIBINT=/global/cscratch1/sd/chapmanc/cp2k_data_hopefully
PLUMED=/global/cscratch1/sd/chapmanc/cp2k_data_hopefully

CC       = cc
CPP      =
FC       = ftn
LD       = ftn
AR       = ar -r
CPPFLAGS =
DFLAGS   = -D__MKL -D__FFTW3 -D__parallel -D__SCALAPACK -D__LIBXC \
         -D__HAS_NO_SHARED_GLIBC -D__LIBINT -D__PLUMED2
CFLAGS   = $(DFLAGS) -O2 -g
FCFLAGS  = $(DFLAGS) -O2 -g -pad -qopt-prefetch -fpp -free -nogen-interfaces \
          -I${MKLROOT}/include \
          -I${LIBXC}/include \
          -I${LIBINT}/include

LDFLAGS  = $(FCFLAGS) -L$(LIBINT)/lib -L$(LIBXC)/lib
LDFLAGS_C = $(FCFLAGS) -nofor_main -L$(LIBINT)/lib -L$(LIBXC)/lib
LIBS  =  -L${LIBXC}/lib -lxcf90 -lxc
LIBS += -lm -ldl -lfftw3 -lfftw3_threads
LIBS +=   ${LIBINT}/lib/libderiv.a ${LIBINT}/lib/libint.a
LIBS +=  -lstdc++ -lz

LIBS +=  ${MKLROOT}/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group \
     ${MKLROOT}/lib/intel64/libmkl_intel_lp64.a \
     ${MKLROOT}/lib/intel64/libmkl_sequential.a \
     ${MKLROOT}/lib/intel64/libmkl_core.a \
     ${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group \
     -lpthread -lm -ldl

include ${PLUMED}/lib/plumed/src/lib/Plumed.inc
EXTERNAL_OBJECTS=$(PLUMED_STATIC_DEPENDENCIES)