"Missing" libxc_funcs_m.mod when compiling CP2K?

[Henrique Junior]

Dear friends, I’m trying to build CP2K 4.1 in an Ubuntu 17.04 machine (with 
CUDA). But, at first, trying to build even without CUDA I’m getting a 
persistent error.

First, my Ubuntu is using all default packages (libxc 3, openmpi 2.0.2, 
kernel 4.10.0). I have downgraded GCC to 4.9 because CP2K was complaining 
about a GCC >= 5 and I believe that I’m not missing any building dependency.

So, When I try to use my makefile to build a no-CUDA CP2K I’m getting this 
error at some point:


------------------------SNIP----------------------------------------------------------------------


mpif90 -c -D__FFTW3 -D__LIBINT -D__LIBXC2 -D__MPI_VERSION=3 
-D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 -D__parallel 
-D__SCALAPACK -D__BLACS -D__ELPA3 -O2 -ffast-math -ffree-form 
-ffree-line-length-none -ftree-vectorize -funroll-loops -mtune=native 
-D__COMPILE_ARCH="\"Linux-x86_64-gfortran\"" -D__COMPILE_DATE="\"sex set 22 
21:17:27 -03 2017\"" -D__COMPILE_HOST="\"europio\"" 
-D__COMPILE_REVISION="\"svn:17462\"" 
-D__DATA_DIR="\"/home/user/cp2k-4.1/data\"" 
-D__SHORT_FILE__="\"xc/xc_libxc_wrap.F\"" 
/home/user/cp2k-4.1/src/xc/xc_libxc_wrap.F

/home/user/cp2k-4.1/src/xc/xc_libxc_wrap.F:77:6:

 

   USE libxc_funcs_m,                   ONLY: XC_LDA_X,&

      1

Fatal Error: Can't open module file ‘libxc_funcs_m.mod’ for reading at (1): 
Arquivo ou diretório não encontrado

compilation terminated.

/home/user/cp2k-4.1/makefiles/Makefile:447: recipe for target 
'xc_libxc_wrap.o' failed

make[5]: *** [xc_libxc_wrap.o] Error 1

/home/user/cp2k-4.1/makefiles/Makefile:128: recipe for target 'all' failed

make[4]: *** [all] Error 2

/home/user/cp2k-4.1/makefiles/Makefile:117: recipe for target 'popt' failed

make[3]: *** [popt] Error 2

Makefile:112: recipe for target 'all' failed

make[2]: *** [all] Error 2

make[2]: Leaving directory '/home/user/cp2k-4.1/makefiles'

debian/rules:38: recipe for target 'override_dh_auto_build' failed

make[1]: *** [override_dh_auto_build] Error 2

make[1]: Leaving directory '/home/user/cp2k-4.1'

debian/rules:25: recipe for target 'build' failed

make: *** [build] Error 2

--------------------------------------------------------------------------------------


The “missing” file exists in /usr/include/libxc_funcs_m.mod

What is the problem?

 

---------------MAKEFILE POPT-----------------------------------

(Commented you can see the flags I’m going to use for CUDA, does it looks 
OK?)

CC         = gcc

CPP        =

FC         = mpif90

LD         = mpif90

AR         = ar -r

FFTW_INC   = /usr/include

FFTW_LIB   = /usr/lib/x86_64-linux-gnu

LIBINT_INC = /usr/include

LIBINT_LIB = /usr/lib

LIBXC_INC  = /usr/include

LIBXC_LIB  = /usr/lib/x86_64-linux-gnu/

#CUDAPATH  = /usr/local/cuda-8.0/targets/x86_64-linux/lib/

 

DFLAGS     = -D__FFTW3 -D__LIBINT -D__LIBXC2 -D__MPI_VERSION=3\

             -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\

#            -D__ACC -D__DBCSR_ACC\

             -D__parallel -D__SCALAPACK -D__BLACS -D__ELPA3

CPPFLAGS   =

FCFLAGS    = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\

             -ftree-vectorize -funroll-loops\

             -mtune=native

LDFLAGS    = $(FCFLAGS) -static-libgfortran

LIBS       = $(LIBINT_LIB)/libscalapack-openmpi.a\

             $(FFTW_LIB)/libfftw3.a\

             $(LIBXC_LIB)/libxcf90.a\

             $(LIBXC_LIB)/libxc.a\

             $(LIBINT_LIB)/libderiv.a\

             $(LIBINT_LIB)/libint.a\

#            -lcudart -lcublas -lcufft

             -lelpa -lblas -llapack -lrt

 

#NVFLAGS = $(DFLAGS) -O3 -arch sm_35

#NVCC    = /usr/local/cuda-8.0/bin/nvcc

 
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