[gmx-users] GROMACS 4.6 with GPU acceleration (double presion)
mstukan at slb.com
Tue Apr 9 18:06:27 CEST 2013
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):
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.
Thanks and regards,
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