[gmx-users] GROMACS 4.6 with GPU acceleration (double presion)
David van der Spoel
spoel at xray.bmc.uu.se
Tue Apr 9 18:52:12 CEST 2013
On 2013-04-09 18:06, Mikhail Stukan wrote:
> Dear experts,
> I have the following question. I am trying to compile GROMACS 4.6.1 with GPU acceleration and have the following diagnostics:
> # cmake .. -DGMX_DOUBLE=ON -DGMX_BUILD_OWN_FFTW=ON -DGMX_GPU=ON -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda -DCUDA_HOST_COMPILER=/usr/bin/gcc -DCUDA_PROPAGATE_HOST_FLAGS=OFF
> CMake Error at cmake/gmxManageGPU.cmake:46 (message):
> GPU acceleration is not available in double precision!
> Call Stack (most recent call first):
> CMakeLists.txt:143 (include)
> Are there any plans to have double precision with GPU acceleration in the coming version of GROMACS or this will not happen in the nearest future.
The hardware does not support it yet AFAIK.
> Thanks and regards,
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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