problems with compilation of QUIP

[Jörg Saßmannshausen]

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...@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

[Noam Bernstein]

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

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[Jörg Saßmannshausen]

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