General Scripts
- Script for MPI job with Intel_MPI compilers.
- Script for MPI job using hdf5 parallel file-writing with Intel_MPI compilers.
- Script for single-GPU job for codes written with CUDA libraries.
- Script 1 for Intel_MPI + OpenMP job.
- Script 2 for Intel_MPI + OpenMp job
- Script for MultiGPU job.
- Script for OpenMPI application compiled with SLURM job.
Scripts for Specific Software
- Script for HiFUN job with Intel compiler.
- Script for HiFUN job with Intel OneAPI compiler.
- Script for HiFUN job with OpenMPI compiler.
- Script for VASP job.
- Script for LAMMPS job.
Others
- Script for explicitly binding MPI ranks to GPUs in the given nodes.
The list can also be populated with scripts to run specific softwares such VASP(Abhishek can provide)/LAMMPS(C-DAC)/GROMACS(C_DAC)/OpenFOAM(C-DAC). This will be a nice repository to have to get users quickly started on the machine.