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

[Mikhail Stukan]

David,

Thank you very much for the reply.



>The hardware does not support it yet AFAIK.

Could you explain which hardware do you mean? As far as I know, K20X supports double precision, so I would assume that double precision GROMACS should be realizable on it.

Thanks and regards,
Mikhail


>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.

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Mikhail Stukan, Ph.D.
Senior Research Scientist
Schlumberger Dhahran Carbonate Research Center
Dhahran Techno Valley - KFUPM
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