Electronic-structure and molecular calculations place different demands on precision, memory and accelerators. The method, basis set and convergence criteria must travel with every performance claim.
System considerations
Profile the expensive kernels and confirm supported precision. Test an input large enough to expose memory limits, and preserve scientific validation when changing compilers or numerical libraries.
Evidence to bring
- Method and numerical precision
- Convergence and validation criteria
- Peak memory and data-movement profile
This is an illustrative research or industry context, not an available World Supercomputing service or a promised scientific outcome.
PRIMARY SOURCES · CHECKED 9 NOVEMBER 2026
NERSC: Roofline performance model →Living documentation; checked 2026-11-09 · Relates arithmetic intensity to compute and memory limits; measured kernels still matter.
NERSC: performance portability →Living documentation; checked 2026-11-09 · Architecture diversity makes application portability a design concern.