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):
- File:0001-fixed-a-typo-unclosed-bracket-that-cause-CMake-to-fa.patch (fixes Issue 1280) RESOLVED
- File:0002-fix-CMake-bug-related-to-TestQPX.c-location.patch (fixes Issue 1281) RESOLVED
- File:0003-use-more-obvious-name-of-BGQ-compiler-MPI-wrappers.patch (fixes Issue 1282) RESOLVED
- File:0004-define-both-C-and-C-compilers-in-BGQ-toolchains-use-.patch (fixes Issue 1283) RESOLVED
- File:0005-fix-declaration-that-XLC-rejected.patch (fixes Issue 1284) RESOLVED
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.
It would be nice to add QPX kernels to Gromacs.
- http://bugzilla.gromacs.org/issues/1064 has details.
- Implementing support for a new SIMD instruction set
- Need to ask for pointers on the nonbonded vector code, which appears to be auto-generated.
Update: QPX support has recently been introduced in Gromacs. Peruse the Gromacs developer list for more information.