Gromacs

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Overview

Jeff is only working with the Git master...

git clone git://git.gromacs.org/gromacs.git gromacs.git

Some patches are required (unless marked RESOLVED):

Blue Gene/Q

Building

This is how Jeff builds Gromacs on Blue Gene/Q:

mkdir build && \
cd build && \
cmake .. -DCMAKE_TOOLCHAIN_FILE=BlueGeneQ-static-XL-CXX \
-DCMAKE_PREFIX_PATH=/soft/libraries/alcf/current/xl/FFTW3

You must build in an empty build directory because CMake is stupid. Use rm -rf in build to accomplish this.

QPX

It would be nice to add QPX kernels to Gromacs.

Update: QPX support has recently been introduced in Gromacs. Peruse the Gromacs developer list for more information.