[gmx-users] PME on GPU4.6.2)

Albert Romano albertmano at aol.com
Sun Mar 23 18:40:46 CET 2014

Dear list,
I have noticed the following changelog from Gromacs 4.6.2:

--> Added CUDA PME kernels with analytical Ewald correction

Does that mean we can now offload PME computation to GPU? 

I have not found how... I have noticed two environment variables: GMX_CUDA_NB_ANA_EWALD and GMX_CUDA_NB_TAB_EWALD but even if I export them it does not seem to activate PME on GPU.
My technique for verifying is: raise PME accuracy by means of fourierspacing, interpolation etc... and see from the force evaluation time GPU/CPU that the CPU time has increased.

Thank you

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