CP2K 3.0 Compilation with libint

[Michael Agiorgousis]

Success!!! Thanks!!!!

On Wednesday, January 13, 2016 at 2:09:34 PM UTC-5, Alfio Lazzaro wrote:
>
> 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!!!
>>>
>>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160115/6616b839/attachment.htm>