CP2K 3.0 Compilation with libint

[Alfio Lazzaro]

Ah, probably I see the problem: you are using libint2. It is not supported 
in CP2K 
(see https://groups.google.com/forum/#!searchin/cp2k/libint2/cp2k/4KqSmjRSnMo/NuA9my2kCQAJ).
See INSTALL file in CP2K on how to install libint 1.

Hope it solves your problem.

Alfio

Il giorno mercoledì 13 gennaio 2016 18:18:53 UTC+1, Michael Agiorgousis ha 
scritto:
>
> 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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