[gmx-users] OpenMM Compatibility issues with GPU build

Seera Suryanarayana palusoori at gmail.com
Thu Dec 19 08:02:24 CET 2013

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 ?

Thanks in advance.

More information about the gromacs.org_gmx-users mailing list