CP2K 3.0 Compilation with libint

Michael Agiorgousis mike... at gmail.com
Tue Jan 12 23:03:25 CET 2016


Hello All,

I have noticed that my cp2k installations are not as fast as they can be 
when compared with pre-compiled executables. When attempting to compile 
with libint I receive the error

/home/agiorm/cp2k-3.0/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): 
In function `hfx_libint_wrapper_mp_terminate_libint_':
/home/agiorm/cp2k-3.0/src/hfx_libint_wrapper.F:(.text+0x11): undefined 
reference to `free_libint'
/home/agiorm/cp2k-3.0/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): 
In function `hfx_libint_wrapper_mp_terminate_libderiv_':
/home/agiorm/cp2k-3.0/src/hfx_libint_wrapper.F:(.text+0x21): undefined 
reference to `free_libderiv'
/home/agiorm/cp2k-3.0/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): 
In function `hfx_libint_wrapper_mp_initialize_libderiv_':
/home/agiorm/cp2k-3.0/src/hfx_libint_wrapper.F:(.text+0x574): undefined 
reference to `init_libderiv_base'
/home/agiorm/cp2k-3.0/src/hfx_libint_wrapper.F:(.text+0x58c): undefined 
reference to `libderiv1_storage_required'
/home/agiorm/cp2k-3.0/src/hfx_libint_wrapper.F:(.text+0x5cd): undefined 
reference to `init_libderiv1'
/home/agiorm/cp2k-3.0/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): 
In function `hfx_libint_wrapper_mp_initialize_libint_':
/home/agiorm/cp2k-3.0/src/hfx_libint_wrapper.F:(.text+0x629): undefined 
reference to `init_libint_base'
/home/agiorm/cp2k-3.0/src/hfx_libint_wrapper.F:(.text+0x63f): undefined 
reference to `libint_storage_required'
/home/agiorm/cp2k-3.0/src/hfx_libint_wrapper.F:(.text+0x67e): undefined 
reference to `init_libint'


I am compiling cp2k version 3.0 and I am using the 
Linux-x86-intel-host.popt arch file. I have edited the compiler options to 
use CXX=mpicxx, CC=mpicc, FC=mpif90, LD=mpif90.
My libint root directory was manually set as /home/agiorm/libint and I have 
added -I$(LIBINTROOT) to the cpp flags.

Has anyone had this issue before? I have had numerous difficulties 
compiling cp2k with libint/libxc/etc....

Thanks!!!

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