VASP Jobs on Kestrel's Shared Partition

Jan. 2, 2024

Internal testing at NREL has indicated that standard VASP DFT calculations from sizes 50-200 atoms run most efficiently on a quarter to a half node, with a 50% reduction in computational efficiency when a full-node is used. We therefore recommend that VASP DFT users test the efficiency of their calculations on Kestrel and consider using the shared partition to get the most out of their allocations. Similar considerations could apply for other software packages. Stay tuned for upcoming trainings and updates to documentation about the shared partition, and reach out to us if you need any help with getting shared jobs set up.