[CP2K-user] cp2k + libxc-5.0.0

Luca luca.... at gmail.com
Sat May 2 17:23:10 UTC 2020


Dear Developers

I am trying to install CP2K wìth the latest libxc library (5.0.0), which 
contains many new functionals.
Unfortunately, I get the following error:

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

s_2018.5.274/linux/mkl/include/fftw -O2 -fopenmp -fpp -free -heap-arrays 64 
-I/home/ /LIBS/INTEL/18/install/libxc500/include 
-I/home/LIBS/INTEL/18/install/libint260-lmax6/include  
-D__COMPILE_ARCH="\"Linux-ia64-intel18_ld_lxc500_lbnt260\"" 
-D__COMPILE_DATE="\"sab  2 mag 2020, 18.07.34, CEST\"" 
-D__COMPILE_HOST="\"ngrowth1\"" -D__COMPILE_REVISION="\"git:3988e81\"" 
-D__DATA_DIR="\"/home/ /CODES/INTEL/18/build/cp2k/data\"" 
-D__SHORT_FILE__="\"domain_submatrix_methods.F\"" 
-I'/home//CODES/INTEL/18/build/cp2k/src/' 
-I'/home/CODES/INTEL/18/build/cp2k/obj/Linux-ia64-intel18_ld_lxc500_lbnt260/psmp/exts/dbcsr' 
domain_submatrix_methods.F90 

/home/CODES/INTEL/18/build/cp2k/src/xc/xc_libxc_wrap.F(32): error #7002: 
Error in opening the compiled module file.  Check INCLUDE paths.   
[XC_F03_LIB_M]

   USE xc_f03_lib_m, ONLY: xc_f03_func_end, &

-------^

/home/CODES/INTEL/18/build/cp2k/src/xc/xc_libxc_wrap.F(137): error #6457: 
This derived type name has not been declared.   [XC_F03_FUNC_INFO_T]

      TYPE(xc_f03_func_info_t), INTENT(IN)               :: xc_info
----------------------------------------------------------------------------------


I checked the include path and I gave to cp2k the correct one. 
Is there a new flag to add to the arch file? 
Could you please help me with fixing the error?

Best Regards.
Luca 

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