Mixing Double Precision Single Precision in QM/MM simulations
Title: |
Mixing Double Precision Single Precision in QM/MM simulations |
DNr: |
SNIC 2018/7-65 |
Project Type: |
SNIC Small Compute |
Principal Investigator: |
Pedro Ojeda <pedro.ojeda-may@umu.se> |
Affiliation: |
Umeå universitet |
Duration: |
2018-11-06 – 2020-12-01 |
Classification: |
10407 |
Keywords: |
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Abstract
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.