[gmx-users] OpenMM Compatibility issues with GPU build

[Szilárd Páll]

On Thu, Dec 19, 2013 at 8:02 AM, Seera Suryanarayana
<palusoori at gmail.com> wrote:
> Dear Gromacs users,
>
> I have successfully installed
>
> a) cudatoolkit_4.2.9_linux_64_ubuntu11.04.run
> b) devdriver_4.2_linux_64_295.41.run
> c) gpucomputingsdk_4.2.9_linux.run
> d) OpenMM 4.1 from Source
> e) GROMACS 4.6.5
>
> While trying to install / cmake of mdrun-gpu using the standard procedure
> given in GROMACS site,
>
> export OPENMM_ROOT_DIR=path_to_custom_openmm_installation
>
> mkdir build_gromacs_gpu
> cd build_gromacs_gpu
> cmake .. -DGMX_OPENMM=ON [-DCMAKE_INSTALL_PREFIX=desired_install_path]
> make mdrun
> make install-mdrun
>
> I have the problem in the cmake step with following error message:
>
> -- Enabling native GPU acceleration
> CMake Error at src/contrib/CMakeLists.txt:49 (message):
>   The OpenMM build is not compatible with the native GPU build
>
>
> -- Configuring incomplete, errors occurred!
>
> Should I install a older version of OpenMM like 2.0 or is there any
> alternative method to build mdrun-gpu ?

That just means that you need to manually set -DGMX_GPU=OFF to use the
OpenMM build (and AFAIR you'll have to do the same for GMX_OPENMP and
GMX_THREAD_MPI as well).

> Thanks in advance.
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.