Parallelization of CC WorkshopBenchmark Suggestion

Sudhakar PamidighantamNCSA

General Benchmark needsBenchmarks standardization is important but comparison with/between codes could be problematic if license statements prohibit such activityThe information should provide users a guide lines to their own parallel runsThe benchmarks between heterogeneous systems may not be comparable except for total time to solutionBenchmarking is used to evaluate systems for price/performance and should be a continuous processNSF has a set that could be a start if we want one

Heterogeneous systemsGPU/CPU/FPGA count and their usageCache amounts and bandwidths

Goal for BenchmarksAutomatic processor count/type selectionProblem specificityOn the fly benchmarking for specific distribution cpu/io

SystemsNSF SetNatural systems easy to systematically grow like benzene--- hexacene./Polymer/Argon clusters to define some constant work/data per processing unitMethod dependent

Chart7

73

33

20

16

Total Run Time

Processors

Time/Min.

Scaling of Aces3 for SO2 Aug-CC-PVQZ CCSD Geometry Optimization on Abe

Sheet1

3273947.23440.6

6433536.81443.8

12820292.2819

25616348587

Sheet1

Total Run Time

Processors

Time/Min.

Scaling of Aces3 for SO2 Aug-CC-PVQZ CCSD Geometry Optimization on Abe

Sheet2

SCF CpuTime

CCSD CpuTime

Processors

Time/sec.

SCF and CCSD Component Scaling for SO2

Sheet3