[gmx-developers] 4.6 Binaries and Acceleration levels

Roland Schulz roland at utk.edu
Thu Jul 5 20:31:06 CEST 2012

On Thu, Jul 5, 2012 at 2:25 PM, Berk Hess <hess at kth.se> wrote:
> We would have to compile different kernels with different compiler options,
> which gets quite complicated. With assembly kernels this was much simpler.
Why would that be complicated? Cmake lets you easily do that as far as
I can see.


> Cheers,
> Berk
> ----- Reply message -----
> From: "Roland Schulz" <roland at utk.edu>
> To: "Discussion list for GROMACS development" <gmx-developers at gromacs.org>
> Subject: [gmx-developers] 4.6 Binaries and Acceleration levels
> Date: Thu, Jul 5, 2012 20:11
> Hi,
> with the new large number of GMX_ACCELERATION options (SSE2, SSE4.1,
> AVX_128_FMA, AVX_256) for X86 it's going to be very difficult to make
> efficient binary packages. This effects both us if we provide binaries
> and the Linux distributions. Either one only has SSE2 binaries or one
> has to create a large number of binaries and let the user choose the
> correct one. In the first case the user might get significant lower
> performance then would be possible.
> Has the option to allow setting GMX_ACCELERATION to more than one
> value been discussed?  Wouldn't it be relatively easy to compile the
> same kernel more than once with different defines and use a macro to
> add the acceleration in the function name of the kernel (E.g.
> nbnxn_kernel_x86_sse41_simd128)? That way one could create one binary
> which has all accelerations and the correct one would be chosen at
> runtime.
> Otherwise I expect that everyone using mdrun from a binary Linux
> distribution is getting only SSE2 acceleration. Obviously I'm very
> late with suggesting that but the new GMX_ACCELERATION options have
> also only just been added given little time to think about how to make
> binary distributions.
> Roland
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ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
865-241-1537, ORNL PO BOX 2008 MS6309

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