[gmx-users] GROMACS 4.6 with GPU acceleration (double presion)

[David van der Spoel]

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,
> Mikhail
>


-- 
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