[gmx-developers] Gromacs on an IBM Power machine

[Baker D.J.]

Hello,

I'm not sure that this is the correct place to send my question, however please bear with me and help me to redirect my enquiry if necessary.

We recently received delivery of two Power8 machines-one of the machines has a K40 GPU installed. I have read that interesting reports that Gromacs performs well on Power8 systems, especially if there's a GPU card available. I have been doing some experiments, and so far I've have been very disappointed by the performance of Gromacs. At this stage I am just working on one of the "water" examples (1536). I am working with the very latest gromacs (5.1) and I have tried configuring with GMX_SIMD=IBM_VSX, however when I try a parallel run I still get this warning:

WARNING: Using the slow plain C kernels. This should
not happen during routine usage on supported platforms.

Could someone please advise how I should configure and install Gromacs to get the best out of our Power8 machines.

Best regards,

David.
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