CP2K 3.0 Compilation with libint

Michael Agiorgousis mike... at gmail.com
Wed Jan 13 18:18:52 CET 2016


Hey Alfio,

Thanks for your response!!!!!

In my libint/include directory there is nore libintderiv file. The only 
files present are libint2.a and libint2.la.

Looking into what went wrong with the libint compilation now to not produce 
the libderiv file.

On Tuesday, January 12, 2016 at 5:03:25 PM UTC-5, Michael Agiorgousis wrote:
>
> 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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