[CP2K:8336] problems with compilation of QUIP

Jörg Saßmannshausen j.sassma... at ucl.ac.uk
Wed Nov 16 19:20:11 CET 2016


Hi Noam,

thanks for the feedback. 

My idea was to get as much functionality enabled in the QUIP and hence I asked 
about openkim and quip. In the end, I decided not to use it as I simply could 
not compile it.

However, that raises the question of why this option is in QUIP when there are 
problems with it. That is something I don't quite understand. Assuming I am 
not downloading the development version, I would have thought it is possible 
to do this. Any suggestion?

All the best from a mild London

Jörg


On Mittwoch 02 November 2016 Noam Bernstein wrote:
> 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.
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