Mixing Double Precision Single Precision in QM/MM simulations
||Mixing Double Precision Single Precision in QM/MM simulations|
||SNIC Small Compute|
||Pedro Ojeda <email@example.com>|
||2018-11-06 – 2020-12-01|
We aim at using mixed double precision and single precision in expensive routines of matrix diagonalization, and forces accumulation within the QM/MM framework. These routines are the bottleneck in current QM/MM simulations where a self-consistent field procedure is required. A similar scheme for forces calculations is commonly used in classical MD simulations but this scheme has not been extensively explore in QM/MM simulations due to the tight criterion for the density matrix convergence.