To assist with the building of community codes on Blue Waters once a community code has been built with the assistance of a Blue Waters staff member the build process will be documented here. Blue Waters does not provide access to the source code or pre-built binaries for community applications but will assist with the porting and building of these applications.  

Documentation of codes will be made available as they are completed.

Community Codes

• ABINIT
• AMBER
• CESM
• CHARMM
• CM1
• CP2K
• FLASH
• GAMESS US
• GROMACS
• HOOMD
• LAMMPS
• MOOSE
• NAMD
• NWCHEM
• OpenFOAM
• PETSc - building your own version if needed (otherwise please use the Cray release of PETSc)
• PIO
• Quantum Espresso
• QBOX
• QMCPACK
• RMG
• SLEPc
• Swift workflow tool
• VASP
• WRF

NVIDIA Accelerated Applications

NVIDIA has a list of applications that have some of their code ported/accelerated. The GPU Applications Catalogue has several hundred applications with some level of GPU acceleration enabled. Check it to see if the application you are using (if not developed by you or your group) is listed.  NVIDIA has a list of applications that they have quick start guides for that are similar to our community code pages above but focus on use of the GPU and provide some additional testing and benchmarking information.