LIBXC 4.0 support for CP2K-5.1 (Patch)

huy pham pchu... at gmail.com
Thu Feb 22 06:27:13 UTC 2018
Previous message (by thread): LIBXC 4.0 support for CP2K-5.1 (Patch)
Next message (by thread): LIBXC 4.0 support for CP2K-5.1 (Patch)
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
Hi Andreas,

I think this post is very useful, especially for someone want to use some 
newest functionals in libxc.

I have a problem when compiling cp2k following your guide. Please see the 
error below.

mpifort -O0 -xHost -pc64 -unroll -heap-arrays 64  
-I/home/chp071/Codes/install-libint-1.1.4/bin/include 
-I/home/chp071/Codes/install-libxc-4.0.4/include -L/home/chp071/lib 
-L/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64 
-L/home/chp071/Codes/install-libint-1.1.4/bin/lib 
-L/home/chp071/Codes/install-libxc-4.0.4/lib 
-L/home/chp071/Codes/cp2k-5.1/lib/Linux-ia64-intel_xc404/popt -o 
/home/chp071/Codes/cp2k-5.1/exe/Linux-ia64-intel_xc404/cp2k.popt cp2k.o  
-lcp2kstart -lcp2kmc -lcp2kswarm -lcp2kmotion -lcp2kthermostat -lcp2kemd 
-lcp2ktmc -lcp2kmain -ldbcsrarnoldi -ldbcsrx -lcp2kshg_int -lcp2keri_mme 
-lcp2kminimax -lcp2khfxbase -lcp2ksubsys -lcp2kxc -lcp2kao -lcp2kinput 
-lcp2kpw -lcp2kfft -lcp2kdbcsr_tensor -ldbcsr -ldbcsrmm -ldbcsrops 
-ldbcsrbblock -ldbcsrbdist -ldbcsrbase -ldbcsrdata -lmicsmm -lclsmm 
-lcp2kacc -lcp2kaccmic -lcp2kaccopencl -lcp2kfm -lcp2kcommon -lcp2kmpiwrap 
-lcp2kgrid -lcp2kbase /opt/fftw/3.3.4/intel/openmpi_ib/lib/libfftw3.a 
/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_scalapack_lp64.a 
-Wl,--start-group 
/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_lp64.a 
/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_core.a 
/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_sequential.a 
-Wl,--end-group 
/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a 
-lpthread /home/chp071/Codes/install-libint-1.1.4/bin/lib/libderiv.a 
/home/chp071/Codes/install-libint-1.1.4/bin/lib/libint.a 
/home/chp071/Codes/install-libxc-4.0.4/lib/libxcf90.a 
/home/chp071/Codes/install-libxc-4.0.4/lib/libxc.a
ipo: warning #11060: 
/home/chp071/Codes/cp2k-5.1/lib/Linux-ia64-intel_xc404/popt/libmicsmm.a is 
an archive, but has no symbols (this can happen if ar is used where xiar is 
needed)
ipo: warning #11060: 
/home/chp071/Codes/cp2k-5.1/lib/Linux-ia64-intel_xc404/popt/libclsmm.a is 
an archive, but has no symbols (this can happen if ar is used where xiar is 
needed)
ipo: warning #11060: 
/home/chp071/Codes/cp2k-5.1/lib/Linux-ia64-intel_xc404/popt/libcp2kaccmic.a 
is an archive, but has no symbols (this can happen if ar is used where xiar 
is needed)
ipo: warning #11060: 
/home/chp071/Codes/cp2k-5.1/lib/Linux-ia64-intel_xc404/popt/libcp2kaccopencl.a 
is an archive, but has no symbols (this can happen if ar is used where xiar 
is needed)
/home/chp071/Codes/cp2k-5.1/lib/Linux-ia64-intel_xc404/popt/libcp2kxc.a(xc_libxc.o): 
In function `xc_libxc_mp_libxc_lda_info_':
xc_libxc.f90:(.text+0x2ad): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_init_'
xc_libxc.f90:(.text+0x2c6): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_get_info_'
xc_libxc.f90:(.text+0x2f5): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_info_get_name_'
xc_libxc.f90:(.text+0x325): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_info_get_kind_'
xc_libxc.f90:(.text+0x8da): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_info_get_family_'
xc_libxc.f90:(.text+0xb15): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_info_get_family_'
xc_libxc.f90:(.text+0xcc5): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_end_'
/home/chp071/Codes/cp2k-5.1/lib/Linux-ia64-intel_xc404/popt/libcp2kxc.a(xc_libxc.o): 
In function `xc_libxc_mp_libxc_lsd_info_':
xc_libxc.f90:(.text+0xf77): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_init_'
xc_libxc.f90:(.text+0xf90): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_get_info_'
xc_libxc.f90:(.text+0xfbf): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_info_get_name_'
xc_libxc.f90:(.text+0xfef): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_info_get_kind_'
xc_libxc.f90:(.text+0x15a4): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_info_get_family_'
xc_libxc.f90:(.text+0x17fe): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_info_get_family_'
xc_libxc.f90:(.text+0x19ae): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_end_'
/home/chp071/Codes/cp2k-5.1/lib/Linux-ia64-intel_xc404/popt/libcp2kxc.a(xc_libxc.o): 
In function `xc_libxc_mp_libxc_lda_eval_':
xc_libxc.f90:(.text+0x1ee8): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_init_'
xc_libxc.f90:(.text+0x1f01): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_get_info_'
xc_libxc.f90:(.text+0x2739): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_info_get_family_'
xc_libxc.f90:(.text+0x2e0b): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_info_get_family_'
xc_libxc.f90:(.text+0x32b2): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_info_get_family_'
xc_libxc.f90:(.text+0x3b32): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_end_'
/home/chp071/Codes/cp2k-5.1/lib/Linux-ia64-intel_xc404/popt/libcp2kxc.a(xc_libxc.o): 
In function `xc_libxc_mp_libxc_lsd_eval_':
xc_libxc.f90:(.text+0x40c4): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_init_'
xc_libxc.f90:(.text+0x40dd): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_get_info_'
xc_libxc.f90:(.text+0x512e): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_info_get_family_'
xc_libxc.f90:(.text+0x5e66): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_info_get_family_'
xc_libxc.f90:(.text+0x6d37): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_info_get_family_'
xc_libxc.f90:(.text+0x8493): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_end_'
/home/chp071/Codes/cp2k-5.1/lib/Linux-ia64-intel_xc404/popt/libcp2kxc.a(xc_libxc.o): 
In function `xc_libxc_mp_libxc_lda_calc_':
xc_libxc.f90:(.text+0x85b3): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_init_'
xc_libxc.f90:(.text+0x85cc): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_get_info_'
xc_libxc.f90:(.text+0x8616): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_info_get_family_'
xc_libxc.f90:(.text+0x8700): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_lda_exc_'
xc_libxc.f90:(.text+0x8848): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_lda_vxc_'
xc_libxc.f90:(.text+0x8988): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_lda_exc_vxc_'
xc_libxc.f90:(.text+0x8b26): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_lda_fxc_'
xc_libxc.f90:(.text+0x8c60): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_lda_exc_vxc_'
xc_libxc.f90:(.text+0x8c9e): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_lda_fxc_'
xc_libxc.f90:(.text+0x8e8c): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_lda_kxc_'
xc_libxc.f90:(.text+0x8fed): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_lda_'
xc_libxc.f90:(.text+0x92c0): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_gga_exc_'
xc_libxc.f90:(.text+0x94b2): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_gga_vxc_'
xc_libxc.f90:(.text+0x970e): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_gga_vxc_'
xc_libxc.f90:(.text+0x97dd): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_gga_exc_vxc_'
xc_libxc.f90:(.text+0x9ab3): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_gga_vxc_'
xc_libxc.f90:(.text+0x9b30): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_gga_fxc_'
xc_libxc.f90:(.text+0x9bb6): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_gga_exc_vxc_'
xc_libxc.f90:(.text+0x9c37): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_gga_fxc_'
xc_libxc.f90:(.text+0x9f17): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_gga_vxc_'
xc_libxc.f90:(.text+0x9f94): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_gga_fxc_'
xc_libxc.f90:(.text+0xa067): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_gga_exc_vxc_'
xc_libxc.f90:(.text+0xa0e8): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_gga_fxc_'
xc_libxc.f90:(.text+0xa603): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_mgga_exc_'
xc_libxc.f90:(.text+0xa91f): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_mgga_vxc_'
xc_libxc.f90:(.text+0xad45): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_mgga_vxc_'
xc_libxc.f90:(.text+0xae4d): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_mgga_exc_vxc_'
xc_libxc.f90:(.text+0xb2dd): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_mgga_vxc_'
xc_libxc.f90:(.text+0xb3cf): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_mgga_fxc_'
xc_libxc.f90:(.text+0xb502): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_mgga_'
xc_libxc.f90:(.text+0xbb87): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_mgga_vxc_'
xc_libxc.f90:(.text+0xbc79): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_mgga_fxc_'
xc_libxc.f90:(.text+0xbdf9): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_mgga_'
xc_libxc.f90:(.text+0xc544): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_end_'
/home/chp071/Codes/cp2k-5.1/lib/Linux-ia64-intel_xc404/popt/libcp2kxc.a(xc_libxc.o): 
In function `xc_libxc_mp_libxc_lsd_calc_':
xc_libxc.f90:(.text+0xc607): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_init_'
xc_libxc.f90:(.text+0xc620): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_get_info_'
xc_libxc.f90:(.text+0xc66a): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_info_get_family_'
xc_libxc.f90:(.text+0xc7d9): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_lda_exc_'
xc_libxc.f90:(.text+0xc9a6): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_lda_vxc_'
xc_libxc.f90:(.text+0xcbbd): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_lda_exc_vxc_'
xc_libxc.f90:(.text+0xce32): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_lda_fxc_'
xc_libxc.f90:(.text+0xd0ad): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_lda_exc_vxc_'
xc_libxc.f90:(.text+0xd0da): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_lda_fxc_'
xc_libxc.f90:(.text+0xd45b): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_lda_kxc_'
xc_libxc.f90:(.text+0xd761): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_lda_'
xc_libxc.f90:(.text+0xdd84): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_gga_exc_'
xc_libxc.f90:(.text+0xe098): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_gga_vxc_'
xc_libxc.f90:(.text+0xe556): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_gga_vxc_'
xc_libxc.f90:(.text+0xe614): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_gga_exc_vxc_'
xc_libxc.f90:(.text+0xeb4c): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_gga_vxc_'
xc_libxc.f90:(.text+0xebb8): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_gga_fxc_'
xc_libxc.f90:(.text+0xec2d): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_gga_exc_vxc_'
xc_libxc.f90:(.text+0xec9d): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_gga_fxc_'
xc_libxc.f90:(.text+0xf7cb): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_gga_vxc_'
xc_libxc.f90:(.text+0xf837): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_gga_fxc_'
xc_libxc.f90:(.text+0xf8f9): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_gga_exc_vxc_'
xc_libxc.f90:(.text+0xf969): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_gga_fxc_'
xc_libxc.f90:(.text+0x10901): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_mgga_exc_'
xc_libxc.f90:(.text+0x10e00): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_mgga_vxc_'
xc_libxc.f90:(.text+0x115f9): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_mgga_vxc_'
xc_libxc.f90:(.text+0x116df): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_mgga_exc_vxc_'
xc_libxc.f90:(.text+0x11f42): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_mgga_vxc_'
xc_libxc.f90:(.text+0x12012): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_mgga_fxc_'
xc_libxc.f90:(.text+0x12123): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_mgga_'
xc_libxc.f90:(.text+0x13ac3): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_mgga_vxc_'
xc_libxc.f90:(.text+0x13b93): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_mgga_fxc_'
xc_libxc.f90:(.text+0x13cf1): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_mgga_'
xc_libxc.f90:(.text+0x15770): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_end_'
/home/chp071/Codes/cp2k-5.1/lib/Linux-ia64-intel_xc404/popt/libcp2kxc.a(xc_libxc_wrap.o): 
In function `xc_libxc_wrap_mp_xc_libxc_wrap_info_refs_':
xc_libxc_wrap.f90:(.text+0xb5): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_info_get_references_'
xc_libxc_wrap.f90:(.text+0xe4): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_reference_get_ref_'
xc_libxc_wrap.f90:(.text+0x144): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_reference_get_doi_'
xc_libxc_wrap.f90:(.text+0x58a): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_info_get_n_ext_params_'
xc_libxc_wrap.f90:(.text+0x773): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_info_get_ext_params_description_'
/home/chp071/Codes/cp2k-5.1/lib/Linux-ia64-intel_xc404/popt/libcp2kxc.a(xc_libxc_wrap.o): 
In function `xc_libxc_wrap_mp_xc_libxc_wrap_functional_get_number_':
xc_libxc_wrap.f90:(.text+0xea0): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_functional_get_number_'
xc_libxc_wrap.f90:(.text+0xf01): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_functional_get_number_'
/home/chp071/Codes/cp2k-5.1/lib/Linux-ia64-intel_xc404/popt/libcp2kxc.a(xc_libxc_wrap.o): 
In function `xc_libxc_wrap_mp_xc_libxc_wrap_needs_laplace_':
xc_libxc_wrap.f90:(.text+0x1129): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_init_'
xc_libxc_wrap.f90:(.text+0x113c): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_get_info_'
xc_libxc_wrap.f90:(.text+0x1150): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_info_get_flags_'
xc_libxc_wrap.f90:(.text+0x1179): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_end_'
/home/chp071/Codes/cp2k-5.1/lib/Linux-ia64-intel_xc404/popt/libcp2kxc.a(xc_libxc_wrap.o): 
In function `xc_libxc_wrap_mp_xc_libxc_wrap_functional_set_params_':
xc_libxc_wrap.f90:(.text+0x11fb): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_info_get_n_ext_params_'
xc_libxc_wrap.f90:(.text+0x139e): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_set_ext_params_'
xc_libxc_wrap.f90:(.text+0x160d): undefined reference to 
`xc_f03_lib_m_mp_xc_f03_func_info_get_flags_'
make[3]: *** 
[/home/chp071/Codes/cp2k-5.1/exe/Linux-ia64-intel_xc404/cp2k.popt] Error 1
make[2]: *** [all] Error 2
make[1]: *** [popt] Error 2
make: *** [all] Error 2

It seems to me that there was a linking issue with the libxc, but I 
couldn't figure out the problem. Could you please help me with this problem?
Below is my arch file:

LIBXC = /home/chp071/Codes/install-libxc-4.0.4
LIBINT = /home/chp071/Codes/install-libint-1.1.4/
FFTW3 = /opt/fftw/3.3.4/intel/openmpi_ib
MKLROOT = /opt/intel/composer_xe_2013_sp1.2.144/mkl
INTEL_INC=$(MKLROOT)/include


CC       = icc
CPP      = /lib/cpp

FC       = mpifort -FR
FC_fixed = mpifort -FI
LD       = mpifort

AR       = /usr/bin/ar -r



DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK 
-D__LIBINT -D__LIBXC

CPPFLAGS = -C $(DFLAGS) -P -traditional -I$(LIBXC)/include
FCFLAGS  = -O0 -xHost -pc64 -unroll -heap-arrays 64  -I$(LIBINT)/include 
-I$(LIBXC)/include

LDFLAGS  = $(FCFLAGS) -L$(HOME)/lib -L$(MKLROOT)/lib/intel64 
-L$(LIBINT)/lib -L$(LIBXC)/lib
LDFLAGS_C  = $(FCFLAGS) -L$(HOME)/lib -L$(MKLROOT)/lib/intel64 -nofor_main 
-L$(LIBINT)/lib -L$(LIBXC)/lib

FCFLAGS2 = $(DFLAGS) -O0 -heap-arrays 64 -fpp -free

LIBS     = $(FFTW3)/lib/libfftw3.a \
           $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a \
           -Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a \
           $(MKLROOT)/lib/intel64/libmkl_core.a \
           $(MKLROOT)/lib/intel64/libmkl_sequential.a \
           -Wl,--end-group \
           $(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a \
           -lpthread\
           $(LIBINT)/lib/libderiv.a\
           $(LIBINT)/lib/libint.a\
           $(LIBXC)/lib/libxcf90.a\
           $(LIBXC)/lib/libxc.a

OBJECTS_ARCHITECTURE = machine_intel.o

hfx_screening_methods.o: hfx_screening_methods.F
        $(FC) -c $(FCFLAGS2) $<


Thanks,
Huy

On Tuesday, February 6, 2018 at 8:46:58 AM UTC-8, Andreas Glöss wrote:
>
> Dear CP2K users and developers,
>
> Since we got several requests for LIBXC-4.0 support for the current 
> release of CP2K (5.1), a patch has been prepared (Thanks to Axel Kohlmeyer).
> You can fetch the patch directly from here:
>
>
> https://www.cp2k.org/static/downloads/patches/patch_cp2k-5.1_libxc-4.0.4-support.diff
>
> To apply the patch follow this procedure:
>
>    - Download and compile LIBXC-4.0 (see eg.: 
>    http://octopus-code.org/wiki/Libxc_4.0.4)
>    - Checkout CP2K-5.1: 
>    svn checkout -r 18095 http://
>    svn.code.sf.net/p/cp2k/code/branches/cp2k-5_1-branch/cp2k cp2k-5.1
>    - Change directory: 
>    cd cp2k-5.1
>    - Get patch: 
>    wget https://
>    www.cp2k.org/static/downloads/patches/patch_cp2k-5.1_libxc-4.0.4-support.diff
>    - Apply patch: 
>    patch -p 0 < patch_cp2k-5.1_libxc-4.0.4-support.diff
>    - Adapt your ARCH-file:
>       - Change the DFLAGS, eg. 
>       DFLAGS += -D__LIBXC 
>       - Change LIBXCs include directory in CFLAGS and FCFLAGS, eg. 
>       CFLAGS += -I'/my_local_libxc4_installation/include'
>       - Change LIBXCs library directory in LDFLAGS, eg. 
>       LDFLAGS += -L'/my_local_libxc4_installation/lib'
>       Note, on some architectures this directory is called lib64.
>       - Change LIBXCs interface in LIBS, eg. 
>       LIBS += -lxcf03 -lxc
>       
>       - Compile as usual ...
>
> Please note that this patch comes with some features and drawbacks listed 
> below.
>
> Features:
>
>    - &LIBXC section is repeatable.
>    - Only one functional per &LIBXC section.
>    - Optional PARAMETERS and SCALE keywords are private to the functional 
>    - formerly they could have been mixed.
>    - A lot of bug-fixes and new functionals.
>
> Drawbacks:
>
>    - New input is not backward compatible.
>
>
> To visualize the input changes, here is one example (first old, followed 
> by new syntax):
>
> &XC_FUNCTIONAL
>   &LIBXC
>     FUNCTIONAL XC_GGA_X_PBE XC_GGA_C_PBE
>   &END LIBXC
> &END XC_FUNCTIONAL
>
> &XC_FUNCTIONAL
>   &LIBXC
>     FUNCTIONAL XC_GGA_X_PBE
>   &END LIBXC
>   &LIBXC
>     FUNCTIONAL XC_GGA_C_PBE
>   &END LIBXC
> &END XC_FUNCTIONAL 
>
>
> Best regards and hope this is useful to others,
> Andreas
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180221/9dc9dee8/attachment.htm>
Previous message (by thread): LIBXC 4.0 support for CP2K-5.1 (Patch)
Next message (by thread): LIBXC 4.0 support for CP2K-5.1 (Patch)
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
More information about the CP2K-user mailing list