MPQC Performance

MP2 Performance

Below are shown speedups for MPQC MP2 calculations of the uracil dimer binding energy using the aug-cc-pVQZ basis set (1648 basis functions, C1 symmetry) on the ASC White machine. Speedups are relative to 256 processors.

MP2-R12 Performance

Below is the speedup with respect to the wall time on one node as a function of the number of nodes utilized in a parallel computation of valence aug-cc-pCVTZ/K2-- MP2-R12/A' energy of benzene molecule. SLB and DLB refer to static and dynamic load balancing, respectively.

Below is the parallel efficiency as a function of the number of nodes for the above test case.