[gmx-developers] performance 4.6.3 vs 5.0rc1

Mirco Wahab mirco.wahab at chemie.tu-freiberg.de
Fri Jun 27 00:51:18 CEST 2014

On 27.06.2014 00:22, Roland Schulz wrote:
> Is the performance only worse with GPU or
> also without?

I re-checked my assumptions and have to correct them somehow.
That's clearly a CUDA issue. On my home box, I have some
older Gromacs releases available and are able to switch
easyly between versions.

gmx 4.6.3,  VS 2010, CUDA 5.5  =>  8.363 ns/day
gmx 4.6.5,  VS 2012, CUDA 6.0  =>  6.590 ns/day
gmx 5.0rc1, VS 2012, CUDA 6.0  =>  6.604 ns/day

The tarball-rc1 is already faster than the last 4.x
version if the same build system is used.

Maybe there are some significant "improvements"
hidden in the CUDA 6 interface?



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