Linear scaling computation of the Fock matrix. VII. Parallel computation of the Coulomb matrix.
We present parallelization of a quantum-chemical tree-code for linear scaling computation of the Coulomb matrix. Equal time partition is used to load balance computation of the Coulomb matrix. Equal time partition is a measurement based algorithm for domain decomposition that exploits small variation of the density between self-consistent-field cycles to achieve load balance. Efficiency of the equal time partition is illustrated by several tests involving both finite and periodic systems. It is found that equal time partition is able to deliver 91%-98% efficiency with 128 processors in the most time consuming part of the Coulomb matrix calculation. The current parallel quantum chemical tree code is able to deliver 63%-81% overall efficiency on 128 processors with fine grained parallelism (less than two heavy atoms per processor).
Gan
Chee Kwan
CK
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA. ckgan@lanl.gov
Tymczak
C J
CJ
Challacombe
Matt
M