[gmx-users] Command-Line Options for Cray XK7 Nodes

Mitchell Dorrell mwd at udel.edu
Fri Apr 24 22:10:15 CEST 2015

Hi all,
How can I find the command line options used for the benchmarks at the end
of the "http://www.gromacs.org/GPU_acceleration" page?

I'm running a similarly-sized simulation (200k atoms) on Titan, which is
also XK7/K20X. After many attempts that did not run at all (I'm new to
Gromacs), I've settled on this so far, using 64 nodes, which gets me 57.581

aprun -n 512 -S 4 -j 1 -d 1 mdrun_mpi -v -dlb yes -gpu_id 000000 -npme 128

For reference: Each node has a 16-core Bulldozer processor and an nVidia
GPU. The processor is structured as shown here:

Thank you for your help!
Mitchell Dorrell

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