CP2K 3.0 Compilation with libint

Alfio Lazzaro alfio.... at gmail.com
Wed Jan 13 13:17:08 CET 2016


Hi Michael,
I think there is an order problem when linking. Could you try to replace 
inside:

Linux-x86-64-intel-mic.psmp

the line:

LIBS    += $(LIBINTROOT)/lib/libderiv.a $(LIBINTROOT)/lib/libint.a

with:

LIBS += -L$(LIBINTROOT)/lib -lderiv -lint

?

Alfio




Il giorno martedì 12 gennaio 2016 23:03:25 UTC+1, Michael Agiorgousis ha 
scritto:
>
> 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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