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.

Reply via email to