[Debichem-devel] OpenMM package for Debian/Ubuntu

[Michael Banck]

Hi,

On Thu, Jan 23, 2014 at 02:15:08PM +0100, Andreas Tille wrote:
> The first and probably major problem is that the build depends on
> packages in non-free: nvidia-cuda-toolkit.  That means the package can
> only go to contrib.  In case there might be some options to drop the
> non-free accellerator code and provide some general package we might
> consider whether it makes sense to provide a free package without the
> nvidia dependency in main and one linked against nvidia libs in contrib.
> I personally do not have any experience with things like this.
> 
> Moreover currently the package does not even build and this is alsoe
> connected to the nvidia libraries.  I get:
> 
> cd /tmp/buildd/openmm-5.2+dfsg/obj-x86_64-linux-gnu/platforms/cuda/sharedTarget && /usr/bin/c++   -DOPENMM_AUTHORS=\"Peter.Eastman\" -DOPENMM_BUILD_VERSION=0 -DOPENMM_COPYRIGHT_YEARS=\"2008\" -DOPENMM_LIBRARY_NAME=OpenMM -DOPENMM_MAJOR_VERSION=5 -DOPENMM_MINOR_VERSION=2 -DOpenMMCUDA_EXPORTS -g -O2 -fstack-protector --param=ssp-buffer-size=4 -Wformat -Werror=format-security -D_FORTIFY_SOURCE=2 -fPIC -I/tmp/buildd/openmm-5.2+dfsg/obj-x86_64-linux-gnu/platforms/cuda/src -I/tmp/buildd/openmm-5.2+dfsg/platforms/cuda/src -I/tmp/buildd/openmm-5.2+dfsg/platforms/cuda/./include -I/tmp/buildd/openmm-5.2+dfsg/src -I/tmp/buildd/openmm-5.2+dfsg/libraries/validate/include -I/tmp/buildd/openmm-5.2+dfsg/platforms/reference/include -I/tmp/buildd/openmm-5.2+dfsg/libraries/csha1/include -I/tmp/buildd/openmm-5.2+dfsg/libraries/hilbert/include -I/tmp/buildd/openmm-5.2+dfsg/libraries/lbfgs/include -I/tmp/buildd/openmm-5.2+dfsg/libraries/sfmt/include -I/tmp/buildd/openmm-5.2+dfsg/libraries/lepton/include -I/tmp/buildd/openmm-5.2+dfsg/libraries/quern/include -I/tmp/buildd/openmm-5.2+dfsg/libraries/jama/include -I/tmp/buildd/openmm-5.2+dfsg/olla/include -I/tmp/buildd/openmm-5.2+dfsg/openmmapi/include -I/tmp/buildd/openmm-5.2+dfsg/./include    -DOPENMM_CUDA_BUILDING_SHARED_LIBRARY -o CMakeFiles/OpenMMCUDA.dir/__/src/CudaKernelSources.cpp.o -c /tmp/buildd/openmm-5.2+dfsg/obj-x86_64-linux-gnu/platforms/cuda/src/CudaKernelSources.cpp
> make[3]: *** No rule to make target `/libcuda.so', needed by `libOpenMMCUDA.so'.  Stop.
> make[3]: Leaving directory `/tmp/buildd/openmm-5.2+dfsg/obj-x86_64-linux-gnu'
> make[2]: *** [platforms/cuda/sharedTarget/CMakeFiles/OpenMMCUDA.dir/all] Error 2
> make[2]: Leaving directory `/tmp/buildd/openmm-5.2+dfsg/obj-x86_64-linux-gnu'
> make[1]: *** [all] Error 2
 
If cude was a Build-Depends until now, it makes sense that the build
breaks if you remove it and/or build ignoring the Build-Depends.

> Any idea how to fix this?

Well, as you mentioned, the cuda dependency needs to be patched out of
the package and can potentially be reintroduced as a plugin in non-free.

It sounds like OpenMM is supposed to be used a library/has a plugin
framework, so this should be doable?

I have not looked at the code yet, though.


Michael