Benchmarks and timings

This page provides an overview of the time and memory requirements of running ADC calculations based on a few benchmark cases.

The results have been generated with our automated benchmarking suite adcc-bench, which is based on airspeed-velocity. The benchmarks of adcc-bench are run periodically on the master branch of adcc in order to track performance of adcc across releases.

This summary only shows a few key results, which have been generated using commit f7665c10 from the adcc repository. The full results in interactive form is accessible on https://adc-connect.github.io/adcc-bench.

Cluster benchmarks on Intel(R) Xeon(R) E5-2643

These benchmarks have been run on a node with two Intel(R) Xeon(R) E5-2643 CPUs @ 3.30GHz.

Noradrenaline

• Basis set: 6-311++G** (341 functions)

• Reference: RHF

• Convergence tolerance: 1e-06

• Number of states: 5 (energies and oscillator strength)

• Threads: 16

method	time (s)	peak memory (MiB)
adc1	140	46439
adc2	7072	267092

Cluster benchmarks on Intel(R) Xeon(R) E5-2690

These benchmarks have been run on a node with two Intel(R) Xeon(R) E5-2690 CPUs @ 2.90GHz.

p-Nitroaniline

• Basis set: cc-pVDZ (170 functions)

• Reference: RHF

• Convergence tolerance: 1e-06

• Number of states: 7 (energies and oscillator strength)

• Threads: 16

method	time (s)	peak memory (MiB)
adc1	18	5037
adc2	560	35483

Phosphine core excited states

• Basis set: 6-311++G** (51 functions)

• Reference: RHF

• Convergence tolerance: 1e-06

• Number of states: 10 (energies and oscillator strength)

• Threads: 4

method	time (s)	peak memory (MiB)
cvs_adc1	1	151
cvs_adc2	14	233
cvs_adc2x	23	313
cvs_adc3	39	337

Methylammonium radical

• Basis set: cc-pVTZ (116 functions)

• Reference: UHF

• Convergence tolerance: 1e-06

• Number of states: 10 (energies and oscillator strength)

• Threads: 4

method	time (s)	peak memory (MiB)
adc1	7	1438
adc2	118	8741
adc2x	444	8268
adc3	482	9602

Water

• Basis set: cc-pVQZ (115 functions)

• Reference: RHF

• Convergence tolerance: 1e-06

• Number of states: 10 (energies and oscillator strength)

• Threads: 8

method	time (s)	peak memory (MiB)
adc2	27	3161
adc2x	99	3315
adc3	115	4793