[CP2K:8335] problems with compilation of QUIP

Noam Bernstein noam.be... at gmail.com
Wed Nov 2 16:29:39 CET 2016


Since I'm probably most responsible for both cp2k's quip support and for the quip-openkim interface, we should probably talk. 

It's been a while since I've looked at either, but my recollection is:
   Cp2k's quip support is independent of openkim
   Quip's openkim support is, at best, experimental, and most likely just not functional.

If I recall correctly, during the quip configuration it asks you about Kim. Just turn that off (you can edit the quip makefile.inc directly inside the build directory) and recompile.

   Noam

> On Nov 2, 2016, at 11:08 AM, Jörg Saßmannshausen <j.sassma... at ucl.ac.uk> wrote:
> 
> Dear all,
> 
> I am aware that this might be a bit the wrong list to ask but as cp2k is using 
> QUIP I got a bit of hope that somebody might be able to help me here.
> 
> I am currently in the process of installing the latest version of cp2k (3.0) 
> and I struggle a bit to get QUIP compiled. 
> As I am doing an installation for the whole of the University I thought it 
> would be good to get as much additional features installed into cp2k as 
> possible. This is particularly true as a user told me that the installation I 
> am doing is what they need. 
> 
> I have installed kim-api-v1.7.3 without any problems and I have downloaded the 
> latest version of QUIP from git-hub.
> 
> During the configuration of quip I do the following:
> 
> Please enter directory where the OpenKIM library is kept:
>   Default: no OpenKIM support
> /usr/local/kim-api-v1.7.3/lib
> 
> 
> This is where the progam (KIM) is installed but this is not where it was 
> build. 
> 
> If I then try to build quip I get:
> 
> $ make 
> [ ... ] 
> make -C /usr/local/src/quip/QUIP/build/linux_x86_64_gfortran 
> QUIP_ROOT=/usr/local/src/quip/QUIP 
> VPATH=/usr/local/src/quip/QUIP/src/Potentials -I/usr/local/src/quip/QUIP -
> I/usr/local/src/quip/QUIP/arch
> make[1]: Entering directory 
> '/usr/local/src/quip/QUIP/build/linux_x86_64_gfortran'
> gfortran  -x f95-cpp-input -ffree-line-length-none -ffree-form -fno-second-
> underscore -fPIC -I/usr/local/src/quip/QUIP/src/libAtoms -
> I/usr/local/src/quip/QUIP/src/fox/objs.linux_x86_64_gfortran/finclude -
> I/usr/include `kim-api-v1-build-config --includes` -O3  -DGETARG_F2003 -
> DGETENV_F2003 -DGFORTRAN -DFORTRAN_UNDERSCORE -
> D'GIT_VERSION="https://github.com/libAtoms/QUIP.git,aa2ab37-dirty"' -
> D'GAP_VERSION=1469201250' -D'QUIP_ARCH="linux_x86_64_gfortran"' -
> D'SIZEOF_FORTRAN_T=2' -DHAVE_NETCDF -DNETCDF4 -DHAVE_KIM -DHAVE_PRECON -
> DHAVE_QR -DHAVE_CP2K  -c  
> /usr/local/src/quip/QUIP/src/Potentials/IPModel_KIM.f95 -o IPModel_KIM.o
> /usr/local/src/quip/QUIP/src/Potentials/IPModel_KIM.f95:59.4:
> 
> use KIM_API
>    1
> Fatal Error: Can't open module file 'kim_api.mod' for reading at (1): No such 
> file or directory
> Makefile.rules:182: recipe for target 'IPModel_KIM.o' failed
> make[1]: *** [IPModel_KIM.o] Error 1
> make[1]: Leaving directory 
> '/usr/local/src/quip/QUIP/build/linux_x86_64_gfortran'
> Makefile:125: recipe for target 'Potentials' failed
> make: *** [Potentials] Error 2
> 
> 
> I was searching for kim_api.mod in both the kim source and the installed 
> directory but I could not find it. 
> 
> Would somebody be so kind and point me in the right direction here? We can do 
> that off-list if necessary.
> 
> Thanks for your help.
> 
> Regards
> 
> Jörg
> 
> -- 
> *************************************************************
> Dr. Jörg Saßmannshausen, MRSC
> University College London
> Department of Chemistry
> 20 Gordon Street
> London
> WC1H 0AJ 
> 
> email: j.sassma... at ucl.ac.uk
> web: http://sassy.formativ.net
> 
> Please avoid sending me Word or PowerPoint attachments.
> See http://www.gnu.org/philosophy/no-word-attachments.html
> 
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