On 12/19/13 2:02 AM, Seera Suryanarayana 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 ?
OpenMM is no longer required in order to use GPUs. The only feature (to my knowledge) that requires OpenMM is if you want to run an implicit solvent simulation on a GPU. Even then, the supported features are minimal, hence why OpenMM support was moved to "contributed code" and will likely be dropped in the future.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 601 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 jalem...@outerbanks.umaryland.edu | (410) 706-7441 ================================================== -- 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-requ...@gromacs.org.