1. The `CMAKE_INSTALL_PREFIX` to point to a different path
2.`GMX_SIMD` : You may completely ommit this if your compile and compute nodes are of the same architecture (for example Haswell).
If they are different you should specify what fits to your compute nodes.
For a complete and up to date list of possible choices refer to the gromacs official build instructions.
Typical values are `AVX_256` for Ivybridge, `AVX2_256` for Haswell, `AVX_512_KNL` for KNL For CUDA build one should change `-DGMX_GPU=on`, and cuda bin directory should be in path.
## [3. Run](#run)
There are two data sets in UEABS for Gromacs.
1.`ion_channel` that use PME for electrostatics, for Tier-1 systems
2.`lignocellulose-rf` that use Reaction field for electrostatics, for Tier-0 systems. Reference : [http://pubs.acs.org/doi/abs/10.1021/bm400442n](http://pubs.acs.org/doi/abs/10.1021/bm400442n)
The input data file for each benchmark is the corresponding .tpr file produced using tools from a complete gromacs installation and a series of ascii data files (atom coords/velocities, forcefield, run control).
If it happens to run the tier-0 case on BG/Q use `lignucellulose-rf.BGQ.tpr`
instead `lignocellulose-rf.tpr`. It is the same as `lignocellulose-rf.tpr`