[gmx-users] Testing gromacs on IBM POWER8

Mark Abraham mark.j.abraham at gmail.com
Thu Aug 27 09:17:47 CEST 2015


I have no idea what you're trying to show with these graphs. Your vertical
axis of time makes it looks like a 2.5 year old AMD chip is walking all
over POWER8?

Other points
1) GROMACS doesn't use configure or fortran, so don't mention that
2) these simulations do not use lapack or blas, so don't mention that
3) you need to clarify what a "CPU" is... core, hardware thread?
4) when you're using fewer cores than the whole node, then you need to
report how you are managing thread affinity
5) the splines on the graphs are misleading when reporting discrete
6) you need to report times that are measured after auto-tuning completes
7) you need to report whether you are using MPI, thread-MPI or OpenMP to
distribute work to threads.


On Tue, Aug 25, 2015 at 11:54 PM Fabricio Cannini <fcannini at gmail.com>

> Hello there
> We've been testing gromacs-5.1-beta1 in an IBM POWER8. The input used is
> 'pme.mdp' within the "0000.96" directory of the following benchmark:
> ftp://ftp.gromacs.org/pub/benchmarks/water_GMX50_bare.tar.gz
> The following link shows our results:
> http://suporte.versatushpc.com.br/power/gromacs.php
> These are our first results. We're now running more tests using IBM XL
> compilers, the just launched 5.1.0 version and OpenBLAS port to POWER8.
> Please feel free to ask questions, suggests improvements and spot errors.
> --
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