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 9c7bba83 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	45515
adc2	6612	258251

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	25	4404
adc2	670	35247

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	152
cvs_adc2	13	237
cvs_adc2x	23	324
cvs_adc3	39	335

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	8	1440
adc2	139	8890
adc2x	520	8309
adc3	558	9693

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	26	3158
adc2x	120	3425
adc3	135	4787