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

Mikhail Stukan mstukan at slb.com
Mon Apr 22 08:40:28 CEST 2013


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,

>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:



>> -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.

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Mikhail Stukan, Ph.D.
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